607
Summary
Name: | 2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE |
Synonyms: | CRA_18607 |
Formula: | C24 H19 N5 O5 |
Formal charge: | -2 |
Formula weight: | 457.438 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (2R)-2-(2'-amino-5-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-oxidobiphenyl-3-yl)butanedioate |
OpenEye OEToolkits | 1.5.0 | (2R)-2-[3-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-5-(2-aminophenyl)-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(c3ccccc3N)c4 |
SMILES_CANONICAL | CACTVS | 3.341 | NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-])c4ccccc4N)[C@@H](CC([O-])=O)C([O-])=O |
SMILES | CACTVS | 3.341 | NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-])c4ccccc4N)[CH](CC([O-])=O)C([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-])N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-])N |
InChI | InChI | 1.03 | InChI=1S/C24H21N5O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1 |
InChIKey | InChI | 1.03 | KLIWSPNZLMZLEF-CQSZACIVSA-L |