C7M
Summary
| Name: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM |
| Synonyms: | INHIBITOR OF THROMBIN |
| Formula: | C25 H30 Cl N6 O4 S |
| Formal charge: | 1 |
| Formula weight: | 546.061 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3R)-N-[5-chloro-2-(2,3-dihydro-1H-tetrazol-1-yl)benzyl]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl]amino}-1-phenylbutan-2-aminium |
| OpenEye OEToolkits | 1.5.0 | [5-chloro-2-(2,3-dihydro-1,2,3,4-tetrazol-1-yl)phenyl]methyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenyl-butan-2-yl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccc(OC)cc1)NCC(O)C(Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4C=NNN4 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4NNN=C4 |
| SMILES | CACTVS | 3.341 | COc1ccc(cc1)[S](=O)(=O)NC[CH](O)[CH](Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4NNN=C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1)S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)[NH2+]Cc3cc(ccc3N4C=NNN4)Cl)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1)S(=O)(=O)NCC(C(Cc2ccccc2)[NH2+]Cc3cc(ccc3N4C=NNN4)Cl)O |
| InChI | InChI | 1.03 | InChI=1S/C25H29ClN6O4S/c1-36-21-8-10-22(11-9-21)37(34,35)29-16-25(33)23(13-18-5-3-2-4-6-18)27-15-19-14-20(26)7-12-24(19)32-17-28-30-31-32/h2-12,14,17,23,25,27,29-31,33H,13,15-16H2,1H3/p+1/t23-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | LMFQPEFBZUDVPR-UKILVPOCSA-O |
