312
Summary
| Name: | 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-METHOXY-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE |
| Synonyms: | CRA_17312 |
| Formula: | C25 H20 N4 O6 |
| Formal charge: | -2 |
| Formula weight: | 472.45 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2-(5-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-2'-methoxy-6-oxidobiphenyl-3-yl)butanedioate |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-[3-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-5-(2-methoxyphenyl)-4-oxido-phenyl]butanedioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]C(=O)CC(C([O-])=O)c4cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(c3ccccc3OC)c4 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(N)=[NH2+])[C@@H](CC([O-])=O)C([O-])=O |
| SMILES | CACTVS | 3.341 | COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(N)=[NH2+])[CH](CC([O-])=O)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t15-/m1/s1 |
| InChIKey | InChI | 1.03 | HVNXYZZCSQONQC-OAHLLOKOSA-L |
