{
  "metadata": {
    "title": "T1PKS/NRPS Biosynthesis Pathway Collection",
    "description": "Structured database of Type I PKS and NRPS biosynthetic pathways from MIBiG entries, curated from Actinomycetes-derived BGCs",
    "total_bgcs": 451,
    "total_steps": 7352,
    "source": "MIBiG (Minimum Information about a Biosynthetic Gene cluster)",
    "schema_version": "1.0",
    "fields": {
      "mibig_id": "MIBiG accession number (e.g. BGC0000001)",
      "compound_name": "Name of the biosynthesized compound",
      "biosynthetic_class": "PKS (Type I/Unknown/Iterative), NRPS, or hybrid; subclass in parentheses",
      "steps[].order": "Biosynthetic step order; (1),(2) suffix indicates branching",
      "steps[].enzyme": "Gene name(s): ; for complexes, , for uncertain order, / for alternatives, ? for unknown, Start for initial substrate",
      "steps[].module": "Module number (0=loading), TE for thioesterase release",
      "steps[].nonlinearity": "Domain skipping/inactive, iteration, module skipping, or trans-AT annotations",
      "steps[].substrate.raw": "Original substrate notation",
      "steps[].substrate.precursor_refs": "References to previous step Product_IDs",
      "steps[].substrate.molecules": "Named substrate molecules (e.g. Malonyl-CoA)",
      "steps[].product_smiles": "SMILES notation of the product (PPant S replaced with OH)",
      "steps[].product_id": "Unique identifier for this product (BGC#-step#)"
    }
  },
  "pathways": {
    "BGC0000001": {
      "mibig_id": "BGC0000001",
      "compound_name": "abyssomicin C;atrop-abyssomicin C",
      "biosynthetic_class": "PKS (Type I)",
      "doi": "10.1002/cbic.201100172",
      "quality": null,
      "steps": [
        {
          "order": "1",
          "enzyme": "abyB1",
          "module": "1",
          "nonlinearity": null,
          "substrate": {
            "raw": "Malonyl-CoA",
            "precursor_refs": null,
            "molecules": [
              "Malonyl-CoA"
            ]
          },
          "product_smiles": "OC(C)=O",
          "product_id": "1-1"
        },
        {
          "order": "2",
          "enzyme": "abyB1",
          "module": "2",
          "nonlinearity": null,
          "substrate": {
            "raw": "1-1;Malonyl-CoA",
            "precursor_refs": [
              "1-1"
            ],
            "molecules": [
              "Malonyl-CoA"
            ]
          },
          "product_smiles": "OC(/C=C/C)=O",
          "product_id": "1-2"
        },
        {
          "order": "3",
          "enzyme": "abyB1",
          "module": "3",
          "nonlinearity": null,
          "substrate": {
            "raw": "1-2;Malonyl-CoA",
            "precursor_refs": [
              "1-2"
            ],
            "molecules": [
              "Malonyl-CoA"
            ]
          },
          "product_smiles": "C/C=C/C=C/C(O)=O",
          "product_id": "1-3"
        },
        {
          "order": "4",
          "enzyme": "abyB1",
          "module": "4",
          "nonlinearity": null,
          "substrate": {
            "raw": "1-3;Malonyl-CoA",
            "precursor_refs": [
              "1-3"
            ],
            "molecules": [
              "Malonyl-CoA"
            ]
          },
          "product_smiles": "C/C=C/C=C/C=C/C(O)=O",
          "product_id": "1-4"
        },
        {
          "order": "5",
          "enzyme": "abyB2",
          "module": "5",
          "nonlinearity": "{'Inactive': ['DH', 'KR']}",
          "substrate": {
            "raw": "1-4;Methylmalonyl-CoA",
            "precursor_refs": [
              "1-4"
            ],
            "molecules": [
              "Methylmalonyl-CoA"
            ]
          },
          "product_smiles": "C/C=C/C=C/C=C/C([C@H](C)C(O)=O)=O",
          "product_id": "1-5"
        },
        {
          "order": "6",
          "enzyme": "abyB2",
          "module": "6",
          "nonlinearity": null,
          "substrate": {
            "raw": "1-5;Methylmalonyl-CoA",
            "precursor_refs": [
              "1-5"
            ],
            "molecules": [
              "Methylmalonyl-CoA"
            ]
          },
          "product_smiles": "C/C=C/C=C/C=C/C([C@H](C)C[C@H](C)C(O)=O)=O",
          "product_id": "1-6"
        },
        {
          "order": "7",
          "enzyme": "abyB3",
          "module": "7",
          "nonlinearity": null,
          "substrate": {
            "raw": "1-6;Malonyl-CoA",
            "precursor_refs": [
              "1-6"
            ],
            "molecules": [
              "Malonyl-CoA"
            ]
          },
          "product_smiles": "C/C=C/C=C/C=C/C([C@H](C)C[C@H](C)C(CC(O)=O)=O)=O",
          "product_id": "1-7"
        },
        {
          "order": "8",
          "enzyme": "abyA2;abyA3",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "1,3-BPG",
            "precursor_refs": null,
            "molecules": [
              "1,3-BPG"
            ]
          },
          "product_smiles": "OC(C(O)CO)=O",
          "product_id": "1-8"
        },
        {
          "order": "9",
          "enzyme": "abyA1?",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "1-7;1-8",
            "precursor_refs": [
              "1-7",
              "1-8"
            ],
            "molecules": null
          },
          "product_smiles": "C/C=C/C=C/C=C/C([C@H](C)C[C@H](C)C(C(C(C(CO)O)=O)C(O)=O)=O)=O",
          "product_id": "1-9"
        },
        {
          "order": "10",
          "enzyme": "abyA5?",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "1-9",
            "precursor_refs": [
              "1-9"
            ],
            "molecules": null
          },
          "product_smiles": "C/C=C/C=C/C=C/C([C@H](C)C[C@H](C)C(C(C(O)C1CO)C(O1)=O)=O)=O",
          "product_id": "1-10"
        },
        {
          "order": "11",
          "enzyme": "abyA4?",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "1-10",
            "precursor_refs": [
              "1-10"
            ],
            "molecules": null
          },
          "product_smiles": "C/C=C/C=C/C=C/C([C@H](C)C[C@H](C)C(C(C(O)C1=C)C(O1)=O)=O)=O",
          "product_id": "1-11"
        },
        {
          "order": "12",
          "enzyme": null,
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "1-11",
            "precursor_refs": [
              "1-11"
            ],
            "molecules": null
          },
          "product_smiles": "C[C@H]1C=C[C@H]2/C=C/C([C@@H](C)C[C@@H](C)C(C(C(C3)=O)=C(O)[C@@]23C1)=O)=O",
          "product_id": "1-12"
        },
        {
          "order": "13",
          "enzyme": "abyE",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "1-12",
            "precursor_refs": [
              "1-12"
            ],
            "molecules": null
          },
          "product_smiles": "C[C@H]1[C@H]2[C@H](O2)[C@H]3/C=C/C([C@@H](C)C[C@@H](C)C(C(C(C4)=O)=C(O)[C@@]34C1)=O)=O",
          "product_id": "1-13"
        },
        {
          "order": "14",
          "enzyme": "?",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "1-13",
            "precursor_refs": [
              "1-13"
            ],
            "molecules": null
          },
          "product_smiles": "C[C@H]1[C@@H]2[C@H](O)[C@H]3/C=C/C([C@@H](C)C[C@@H](C)C(C(C(C4)=O)=C(O2)[C@@]34C1)=O)=O",
          "product_id": "1(1)"
        },
        {
          "order": "15",
          "enzyme": "?",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "1(1)",
            "precursor_refs": null,
            "molecules": [
              "1(1)"
            ]
          },
          "product_smiles": "CC1C[C@]23OC(=O)C4=C2OC1C(O)C3\\C=C/C(=O)[C@@H](C)C[C@@H](C)C4=O",
          "product_id": "1(2)"
        }
      ]
    },
    "BGC0001511": {
      "mibig_id": "BGC0001511",
      "compound_name": "Ansamitocin P-3",
      "biosynthetic_class": "PKS (Unknown)",
      "doi": "10.1039/c2np00019a;10.1073/pnas.092697199",
      "quality": "Low",
      "steps": [
        {
          "order": "1",
          "enzyme": "Start",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "Kanosamine",
            "precursor_refs": null,
            "molecules": [
              "Kanosamine"
            ]
          },
          "product_smiles": "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](N)[C@@H]1O",
          "product_id": "1511-1"
        },
        {
          "order": "2",
          "enzyme": "AQZ37109.1;AQZ37110.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-1",
            "precursor_refs": [
              "20-1"
            ],
            "molecules": null
          },
          "product_smiles": "O[C@H]1[C@H](N)[C@@H](O)[C@@H](O)O[C@@H]1CO[R]",
          "product_id": "1511-2"
        },
        {
          "order": "3",
          "enzyme": "?",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-2",
            "precursor_refs": [
              "20-2"
            ],
            "molecules": null
          },
          "product_smiles": "OC1(CO)C(N)C(O)C(CO[R])C1",
          "product_id": "1511-3"
        },
        {
          "order": "4",
          "enzyme": "?",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-3",
            "precursor_refs": [
              "20-3"
            ],
            "molecules": null
          },
          "product_smiles": "O[C@]([H])([C@@]([H])(CO[R])O)C=N",
          "product_id": "1511-4"
        },
        {
          "order": "5",
          "enzyme": "Start",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "PEP",
            "precursor_refs": null,
            "molecules": [
              "PEP"
            ]
          },
          "product_smiles": "C=C(C(O)=O)O[R]",
          "product_id": "1511-5"
        },
        {
          "order": "6",
          "enzyme": "?",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-4;20-5",
            "precursor_refs": [
              "20-4",
              "20-5"
            ],
            "molecules": null
          },
          "product_smiles": "O[C@]([H])([C@@]([H])(CO[R])O)[C@@](N)([H])C([H])([H])C(C(O)=O)=O",
          "product_id": "1511-6"
        },
        {
          "order": "7",
          "enzyme": "?",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-6",
            "precursor_refs": [
              "20-6"
            ],
            "molecules": null
          },
          "product_smiles": "O=C1C[C@@](O)(C(O)=O)C[C@@H](N)[C@@H]1O",
          "product_id": "1511-7"
        },
        {
          "order": "8",
          "enzyme": "AQZ37111.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-7",
            "precursor_refs": [
              "20-7"
            ],
            "molecules": null
          },
          "product_smiles": "C/C(C(O)=O)=C\\C([C@@H](O)CN)=O",
          "product_id": "1511-8"
        },
        {
          "order": "9",
          "enzyme": "AQZ37112.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-8",
            "precursor_refs": [
              "20-8"
            ],
            "molecules": null
          },
          "product_smiles": "OC(C1=CC(N)=CC(O)=C1)=O",
          "product_id": "1511-9"
        },
        {
          "order": "10",
          "enzyme": "AQZ37113.1",
          "module": "0",
          "nonlinearity": null,
          "substrate": {
            "raw": "20-9",
            "precursor_refs": [
              "20-9"
            ],
            "molecules": null
          },
          "product_smiles": "O=C(O)C1=CC(N)=CC(O)=C1",
          "product_id": "1511-10"
        },
        {
          "order": "11",
          "enzyme": "AQZ37113.1",
          "module": "1",
          "nonlinearity": null,
          "substrate": {
            "raw": "20-10;Methylmalonyl-CoA",
            "precursor_refs": [
              "20-10"
            ],
            "molecules": [
              "Methylmalonyl-CoA"
            ]
          },
          "product_smiles": "OC1=CC(CC(C)C(O)=O)=CC(N)=C1",
          "product_id": "1511-11"
        },
        {
          "order": "12",
          "enzyme": "AQZ37113.1",
          "module": "2",
          "nonlinearity": null,
          "substrate": {
            "raw": "20-11;Malonyl-CoA",
            "precursor_refs": [
              "20-11"
            ],
            "molecules": [
              "Malonyl-CoA"
            ]
          },
          "product_smiles": "OC1=CC(CC(C)/C=C/C(O)=O)=CC(N)=C1",
          "product_id": "1511-12"
        },
        {
          "order": "13",
          "enzyme": "Start",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "1,3-P2-D-glycolate",
            "precursor_refs": null,
            "molecules": [
              "1,3-P2-D-glycolate"
            ]
          },
          "product_smiles": "[H]C(CO[R])(O)C(O[R])=O",
          "product_id": "1511-13"
        },
        {
          "order": "14",
          "enzyme": "AQZ37103.1;AQZ37101.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-13",
            "precursor_refs": [
              "20-13"
            ],
            "molecules": null
          },
          "product_smiles": "[H]C(CO)(O)C(O)=O",
          "product_id": "1511-14"
        },
        {
          "order": "15",
          "enzyme": "AQZ37104.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-14",
            "precursor_refs": [
              "20-14"
            ],
            "molecules": null
          },
          "product_smiles": "[H]C(CO)(OC)C(O)=O",
          "product_id": "1511-15"
        },
        {
          "order": "16",
          "enzyme": "AQZ37100.1/AQZ37102.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-15",
            "precursor_refs": [
              "20-15"
            ],
            "molecules": null
          },
          "product_smiles": "[H]C(C(O)=O)(OC)C(O)=O",
          "product_id": "1511-16"
        },
        {
          "order": "17",
          "enzyme": "AQZ37114.1",
          "module": "3",
          "nonlinearity": null,
          "substrate": {
            "raw": "20-12;20-16",
            "precursor_refs": [
              "20-12",
              "20-16"
            ],
            "molecules": null
          },
          "product_smiles": "OC1=CC(C/C(C)=C/C=C/C(OC)C(O)=O)=CC(N)=C1",
          "product_id": "1511-17"
        },
        {
          "order": "18",
          "enzyme": "AQZ37114.1",
          "module": "4",
          "nonlinearity": null,
          "substrate": {
            "raw": "20-17;Malonyl-CoA",
            "precursor_refs": [
              "20-17"
            ],
            "molecules": [
              "Malonyl-CoA"
            ]
          },
          "product_smiles": "OC1=CC(C/C(C)=C/C=C/C(OC)C(CC(O)=O)=O)=CC(N)=C1",
          "product_id": "1511-18"
        },
        {
          "order": "19",
          "enzyme": "AQZ37094.1",
          "module": "5",
          "nonlinearity": null,
          "substrate": {
            "raw": "20-18;Methylmalonyl-CoA",
            "precursor_refs": [
              "20-18"
            ],
            "molecules": [
              "Methylmalonyl-CoA"
            ]
          },
          "product_smiles": "OC1=CC(C/C(C)=C/C=C/C(OC)C(CC(O)C(C)C(O)=O)=O)=CC(N)=C1",
          "product_id": "1511-19"
        },
        {
          "order": "20",
          "enzyme": "AQZ37095.1",
          "module": "6",
          "nonlinearity": null,
          "substrate": {
            "raw": "20-19;Methylmalonyl-CoA",
            "precursor_refs": [
              "20-19"
            ],
            "molecules": [
              "Methylmalonyl-CoA"
            ]
          },
          "product_smiles": "OC1=CC(C/C(C)=C/C=C/C(OC)C(CC(O)C(C)/C=C(C)/C(O)=O)=O)=CC(N)=C1",
          "product_id": "1511-20"
        },
        {
          "order": "21",
          "enzyme": "AQZ37095.1",
          "module": "7",
          "nonlinearity": null,
          "substrate": {
            "raw": "20-20;Malonyl-CoA",
            "precursor_refs": [
              "20-20"
            ],
            "molecules": [
              "Malonyl-CoA"
            ]
          },
          "product_smiles": "OC1=CC(C/C(C)=C/C=C/C(OC)C(CC(O)C(C)/C=C(C)/C(O)CC(O)=O)=O)=CC(N)=C1",
          "product_id": "1511-21"
        },
        {
          "order": "22",
          "enzyme": "AQZ37096.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-21",
            "precursor_refs": [
              "20-21"
            ],
            "molecules": null
          },
          "product_smiles": "C/C(CC1=CC(NC(C[C@H](O)/C(C)=C/[C@@H]([C@H](C2)O)C)=O)=CC(O)=C1)=C\\C=C\\C(OC)C2=O",
          "product_id": "1511-22"
        },
        {
          "order": "23",
          "enzyme": "AQZ37099.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-22",
            "precursor_refs": [
              "20-22"
            ],
            "molecules": null
          },
          "product_smiles": "C/C(CC1=CC(NC(C[C@H](O)/C(C)=C/[C@@H]([C@H](C2)O)C)=O)=C(Cl)C(O)=C1)=C\\C=C\\C(OC)C2=O",
          "product_id": "1511-23"
        },
        {
          "order": "24",
          "enzyme": "AQZ37092.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-23",
            "precursor_refs": [
              "20-23"
            ],
            "molecules": null
          },
          "product_smiles": "C/C(CC1=CC(NC(C[C@H](O)/C(C)=C/[C@@H]([C@H](C2)O)C)=O)=C(Cl)C(OC)=C1)=C\\C=C\\C(OC)C2=O",
          "product_id": "1511-24"
        },
        {
          "order": "25",
          "enzyme": "AQZ37108.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-24",
            "precursor_refs": [
              "20-24"
            ],
            "molecules": null
          },
          "product_smiles": "C/C(CC1=CC(N2)=C(Cl)C(OC)=C1)=C\\C=C\\C(OC)[C@@](N3)(O)C[C@H](OC3=O)[C@@H](C)/C=C(C)/[C@@H](O)CC2=O",
          "product_id": "1511-25"
        },
        {
          "order": "26",
          "enzyme": "AQZ37106.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-25",
            "precursor_refs": [
              "20-25"
            ],
            "molecules": null
          },
          "product_smiles": "C/C(CC1=CC(N2)=C(Cl)C(OC)=C1)=C\\C=C\\C(OC)[C@@](N3)(O)C[C@H](OC3=O)[C@@H](C)/C=C(C)/[C@@H](OC(C(C)C)=O)CC2=O",
          "product_id": "1511-26"
        },
        {
          "order": "27",
          "enzyme": "AQZ37098.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-26",
            "precursor_refs": [
              "20-26"
            ],
            "molecules": null
          },
          "product_smiles": "C/C(CC1=CC(N2)=C(Cl)C(OC)=C1)=C\\C=C\\C(OC)[C@@](N3)(O)C[C@H](OC3=O)[C@@H](C)[C@@]4([H])O[C@@](C)4[C@@H](OC(C(C)C)=O)CC2=O",
          "product_id": "1511-27"
        },
        {
          "order": "28",
          "enzyme": "AQZ37097.1",
          "module": null,
          "nonlinearity": null,
          "substrate": {
            "raw": "20-27",
            "precursor_refs": [
              "20-27"
            ],
            "molecules": null
          },
          "product_smiles": "C/C(CC1=CC(N2C)=C(Cl)C(OC)=C1)=C\\C=C\\C(OC)[C@@](N3)(O)C[C@H](OC3=O)[C@@H](C)[C@@]4([H])O[C@@](C)4[C@@H](OC(C(C)C)=O)CC2=O",
          "product_id": "1511"
        }
      ]
    },
    "BGC0000020": {
      "mibig_id": "BGC0000020",
      "compound_name": "Maytansine;Ansamitocin P-3",
      "biosynthetic_class": "PKS (Unknown)",
      "doi": "10.1039/c2np00019a;10.1073/pnas.092697199",
      "quality": null,
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        {
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          "enzyme": "lobA",
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          "product_id": "1303-12"
        },
        {
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          "enzyme": "lobB",
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        {
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          "enzyme": "lobC",
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        {
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          "enzyme": "lobD",
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        {
          "order": "16",
          "enzyme": "lobD;lobE",
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          "enzyme": "lobF",
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          "enzyme": "?",
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          "product_smiles": "O[C@H]([C@H]1O)[C@@H]([C@H](/C=C/C=C/C=C/C(N[C@H](C/C=C/C=C(/C=C(/C=C/C=C\\[C@@H](C1)O)C)C)C)=O)C)O",
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      ]
    },
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      "compound_name": "Rakicidin A;Rakicidin B",
      "biosynthetic_class": "NRPS (Type I);PKS (Type I)",
      "doi": "10.1186/s40793-016-0206-2",
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      "compound_name": "Rakicidin A;Rakicidin B",
      "biosynthetic_class": "NRPS (Type I);PKS (Type I)",
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          "enzyme": "MCBG_00130;MCBG_00131;MCBG_00132",
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    "BGC0001329": {
      "mibig_id": "BGC0001329",
      "compound_name": "Rakicidin D",
      "biosynthetic_class": "NRPS (Type I);PKS (Unknown)",
      "doi": "10.1186/s40793-016-0205-3",
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      "steps": [
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          "substrate": {
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          "enzyme": "?;ctg1_orf1;ctg1_orf2",
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          "enzyme": "ctg1_orf4",
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          "substrate": {
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        {
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          "enzyme": "ctg1_orf5",
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          },
          "product_smiles": "CC(C(O)C(C(NC(/C=C/C(O)=O)=C)=O)C)CCCCCC[H]",
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        {
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          },
          "product_smiles": "CC(C(O)C(C(NC(/C=C/C(N(CC(O)=O)C)=O)=C)=O)C)CCCCCC[H]",
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        {
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          "enzyme": "?",
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          },
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        {
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          "product_smiles": "C=C(/C=C/C(N(CC(NC1CC(N)=O)=O)C)=O)NC(C(C)C(C(CCCCCC[H])C)OC1=O)=O",
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        {
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      ]
    },
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            ],
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        }
      ]
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      "steps": [
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        },
        {
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        {
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          },
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        },
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        },
        {
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          },
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      ]
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        {
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          "enzyme": "spr9",
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          "nonlinearity": "{'Inactive': ['KR']}",
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          },
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        {
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          "enzyme": "spr9",
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            ],
            "molecules": [
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          },
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        },
        {
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        {
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          "substrate": {
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            "molecules": [
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