A1IOK
Summary
| Name: | PCI-27483 |
| Synonyms: | (2-(5-(6-carbamimidoyl-1H-benzo[d]imidazol-2-yl)-2',6-dihydroxy-5'-sulfamoyl-[1,1'-biphenyl]-3-yl)acetyl)-L-aspartic acid (2~{S})-2-[2-[3-(6-carbamimidoyl-1~{H}-benzimidazol-2-yl)-4-oxidanyl-5-(2-oxidanyl-5-sulfamoyl-phenyl)phenyl]ethanoylamino]butanedioic acid |
| Formula: | C26 H24 N6 O9 S |
| Formal charge: | 0 |
| Formula weight: | 596.569 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[2-[3-(6-carbamimidoyl-1~{H}-benzimidazol-2-yl)-4-oxidanyl-5-(2-oxidanyl-5-sulfamoyl-phenyl)phenyl]ethanoylamino]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H24N6O9S/c27-24(28)12-1-3-17-18(8-12)32-25(31-17)16-6-11(7-21(34)30-19(26(38)39)10-22(35)36)5-15(23(16)37)14-9-13(42(29,40)41)2-4-20(14)33/h1-6,8-9,19,33,37H,7,10H2,(H3,27,28)(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,29,40,41)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | WDJHHCAKBRKCLW-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)c1ccc2nc([nH]c2c1)c3cc(CC(=O)N[C@@H](CC(O)=O)C(O)=O)cc(c3O)c4cc(ccc4O)[S](N)(=O)=O |
| SMILES | CACTVS | 3.385 | NC(=N)c1ccc2nc([nH]c2c1)c3cc(CC(=O)N[CH](CC(O)=O)C(O)=O)cc(c3O)c4cc(ccc4O)[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=N)N)[nH]c(n2)c3cc(cc(c3O)c4cc(ccc4O)S(=O)(=O)N)CC(=O)N[C@@H](CC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=N)N)[nH]c(n2)c3cc(cc(c3O)c4cc(ccc4O)S(=O)(=O)N)CC(=O)NC(CC(=O)O)C(=O)O |
