OQB
Summary
| Name: | 4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID |
| Formula: | C26 H22 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 498.49 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-4-oxo-3-[({6-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]pyridin-3-yl}carbonyl)amino]butanoic acid |
| OpenEye OEToolkits | 1.5.0 | (3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]methyl]pyridin-3-yl]carbonylamino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(C=O)NC(=O)c1cnc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1)C=O |
| SMILES | CACTVS | 3.341 | OC(=O)C[CH](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)ncc(n2)Nc3ccc(cc3)C(=O)NCc4ccc(cn4)C(=O)N[C@@H](CC(=O)O)C=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)ncc(n2)Nc3ccc(cc3)C(=O)NCc4ccc(cn4)C(=O)NC(CC(=O)O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | GOTFAMYWTAZALY-FQEVSTJZSA-N |
