Structure of PDB 2bew Chain A Binding Site BS01 |
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| Ligand ID | THW |
| InChI | InChI=1S/C19H24N4O8P2S/c1-12-16(8-9-30-33(28,29)31-32(25,26)27)34-19(17(24)14-6-4-3-5-7-14)23(12)11-15-10-21-13(2)22-18(15)20/h3-7,10,24H,8-9,11H2,1-2H3,(H,28,29)(H2,20,21,22)(H2,25,26,27) |
| InChIKey | ZOLUTNQCUQSPSG-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3)O)CCO[P@](=O)(O)OP(=O)(O)O | | CACTVS 3.341 | Cc1ncc(C[n+]2c(C)c(CCO[P@@](O)(=O)O[P](O)(O)=O)sc2[C-](O)c3ccccc3)c(N)n1 | | CACTVS 3.341 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)c3ccccc3)c(N)n1 | | ACDLabs 10.04 | O=P(O)(O)OP(=O)(O)OCCc2sc([C-](O)c1ccccc1)[n+](c2C)Cc3cnc(nc3N)C | | OpenEye OEToolkits 1.5.0 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3)O)CCOP(=O)(O)OP(=O)(O)O |
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| Formula | C19 H24 N4 O8 P2 S |
| Name | C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000058660859
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| PDB chain | 2bew Chain A Residue 601
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