80L
Summary
| Name: | 3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]amino]propanoic acid |
| Synonyms: | N-(4-chloro-2-nitro-5-((2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino)phenyl)-beta-alanine |
| Formula: | C16 H14 Cl N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 391.766 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 3-[[4-chloranyl-2-nitro-5-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)amino]phenyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H14ClN5O5/c17-9-6-14(22(26)27)13(18-4-3-15(23)24)7-11(9)19-8-1-2-10-12(5-8)21-16(25)20-10/h1-2,5-7,18-19H,3-4H2,(H,23,24)(H2,20,21,25) |
| InChIKey | InChI | 1.03 | KHVDBPVTFXQMEB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCNc1cc(Nc2ccc3NC(=O)Nc3c2)c(Cl)cc1[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | OC(=O)CCNc1cc(Nc2ccc3NC(=O)Nc3c2)c(Cl)cc1[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1Nc3cc(c(cc3Cl)[N+](=O)[O-])NCCC(=O)O)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1Nc3cc(c(cc3Cl)[N+](=O)[O-])NCCC(=O)O)NC(=O)N2 |
