Structure of PDB 2a58 Chain D Binding Site BS01 |
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| Ligand ID | RBF |
| InChI | InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 |
| InChIKey | AUNGANRZJHBGPY-SCRDCRAPSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1C | | OpenEye OEToolkits 1.7.6 | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | | OpenEye OEToolkits 1.7.6 | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O | | CACTVS 3.385 | Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | | ACDLabs 12.01 | N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)CO |
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| Formula | C17 H20 N4 O6 |
| Name | RIBOFLAVIN;
RIBOFLAVINE;
VITAMIN B2 |
| ChEMBL | CHEMBL1534 |
| DrugBank | DB00140 |
| ZINC | ZINC000002036848
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| PDB chain | 2a58 Chain D Residue 303
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| Catalytic site (original residue number in PDB) |
H94 |
| Catalytic site (residue number reindexed from 1) |
H82 |
| Enzyme Commision number |
2.5.1.78: 6,7-dimethyl-8-ribityllumazine synthase. |
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