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| Ligand ID | THD |
| InChI | InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,19-20H,3-4,6-7H2,1-2H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/b14-11+ |
| InChIKey | LXZUEFPJZTWGEL-SDNWHVSQSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 10.04 | O=P(O)(O)OP(=O)(O)OCCC=1S\C(=C(\O)CO)N(C=1C)Cc2cnc(nc2N)C | | CACTVS 3.341 | Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=C(O)CO)C)c(N)n1 | | OpenEye OEToolkits 1.5.0 | Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CO)O)CCOP(=O)(O)OP(=O)(O)O)C | | OpenEye OEToolkits 1.5.0 | Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\CO)/O)CCO[P@@](=O)(O)OP(=O)(O)O)C | | CACTVS 3.341 | Cc1ncc(CN\2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC\2=C(/O)CO)C)c(N)n1 |
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| Formula | C14 H22 N4 O9 P2 S |
| Name | 2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DIHYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE;
({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000103558024
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| PDB chain | 3ahe Chain A Residue 827
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[View ligand structure]
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