DVY
Summary
| Name: | 4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid |
| Formula: | C21 H18 N8 O5 S |
| Formal charge: | 0 |
| Formula weight: | 494.483 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[4-[[5-azanyl-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazol-1-yl]carbonylamino]phenyl]pyridine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)c1ccnc(c1)C(=O)O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N |
| InChI | InChI | 1.03 | InChI=1S/C21H18N8O5S/c22-19-27-20(25-14-5-7-16(8-6-14)35(23,33)34)28-29(19)21(32)26-15-3-1-12(2-4-15)13-9-10-24-17(11-13)18(30)31/h1-11H,(H,26,32)(H,30,31)(H2,23,33,34)(H3,22,25,27,28) |
| InChIKey | InChI | 1.03 | HJIMKTSYKCAAPM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(cc3)c4ccnc(c4)C(O)=O |
| SMILES | CACTVS | 3.385 | Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(cc3)c4ccnc(c4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2ccnc(c2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2ccnc(c2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N |
