Structure of PDB 2bev Chain A Binding Site BS01 |
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| Ligand ID | THY |
| InChI | InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,22H,5-7,9H2,1-4H3,(H,26,27)(H2,18,19,20)(H2,23,24,25)/t10-/m0/s1 |
| InChIKey | MZVVOGXJVCPANP-JTQLQIEISA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC[CH](C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N | | OpenEye OEToolkits 1.7.5 | CCC(C)[C-](c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O | | ACDLabs 10.04 | O=P(O)(O)OP(=O)(O)OCCc1sc([C-](O)C(C)CC)[n+](c1C)Cc2cnc(nc2N)C | | CACTVS 3.385 | CC[C@H](C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N | | OpenEye OEToolkits 1.7.5 | CC[C@H](C)[C-](c1[n+](c(c(s1)CCO[P@](=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O |
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| Formula | C17 H28 N4 O8 P2 S |
| Name | C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000058638595
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| PDB chain | 2bev Chain A Residue 601
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