C1B
Summary
| Name: | (2R)-2-[5-(5-CARBAMIMIDOYL-1H-BENZOIMIDAZOL-2-YL)-6,2'-DIHYDROXY-5'-UREIDOMETHYL-BIPHENYL-3-YL]-SUCCINIC ACID |
| Formula: | C26 H24 N6 O7 |
| Formal charge: | 0 |
| Formula weight: | 532.505 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2-{5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5'-[(carbamoylamino)methyl]-2',6-dihydroxybiphenyl-3-yl}butanedioic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-[3-[5-[(aminocarbonylamino)methyl]-2-hydroxy-phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-phenyl]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(C(=O)O)c4cc(c2nc1ccc(cc1n2)C(=[N@H])N)c(O)c(c3cc(ccc3O)CNC(=O)N)c4 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH]c4cc(ccc4n3)C(N)=N)[C@@H](CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH]c4cc(ccc4n3)C(N)=N)[CH](CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/c1ccc2c(c1)[nH]c(n2)c3cc(cc(c3O)c4cc(ccc4O)CNC(=O)N)[C@@H](CC(=O)O)C(=O)O)\N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc2c(c1)[nH]c(n2)c3cc(cc(c3O)c4cc(ccc4O)CNC(=O)N)C(CC(=O)O)C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C26H24N6O7/c27-23(28)12-2-3-18-19(8-12)32-24(31-18)17-7-13(14(25(37)38)9-21(34)35)6-16(22(17)36)15-5-11(1-4-20(15)33)10-30-26(29)39/h1-8,14,33,36H,9-10H2,(H3,27,28)(H,31,32)(H,34,35)(H,37,38)(H3,29,30,39)/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | JCBJULMYEXYZRC-CQSZACIVSA-N |
