E3W
Summary
| Name: | 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid |
| Formula: | C29 H25 N7 O6 S |
| Formal charge: | 0 |
| Formula weight: | 599.617 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 5-[4-[[5-azanyl-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazol-1-yl]carbonylamino]phenyl]-2-phenylmethoxy-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)c1ccc(OCc2ccccc2)c(c1)C(=O)O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N |
| InChI | InChI | 1.03 | InChI=1S/C29H25N7O6S/c30-27-34-28(32-21-11-13-23(14-12-21)43(31,40)41)35-36(27)29(39)33-22-9-6-19(7-10-22)20-8-15-25(24(16-20)26(37)38)42-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,33,39)(H,37,38)(H2,31,40,41)(H3,30,32,34,35) |
| InChIKey | InChI | 1.03 | KMNBCUUTUMNJGS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(cc3)c4ccc(OCc5ccccc5)c(c4)C(O)=O |
| SMILES | CACTVS | 3.385 | Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(cc3)c4ccc(OCc5ccccc5)c(c4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COc2ccc(cc2C(=O)O)c3ccc(cc3)NC(=O)n4c(nc(n4)Nc5ccc(cc5)S(=O)(=O)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COc2ccc(cc2C(=O)O)c3ccc(cc3)NC(=O)n4c(nc(n4)Nc5ccc(cc5)S(=O)(=O)N)N |
