| PDB CCD ID: | TPP |
| Number of entries in FURNA: | 13 |
| Chemical formula: | C12 H19 N4 O7 P2 S |
| InChI: | InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 |
| InChIKey: | AYEKOFBPNLCAJY-UHFFFAOYSA-O |
| SMILES: | Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1; Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O; Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O; Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1; O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N |
| Name: | THIAMINE DIPHOSPHATE |
| ChEMBL: | CHEMBL1236376 |
| ZINC: | ZINC000008215517 |
umich.edu