Q2Y
Summary
| Name: | 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID |
| Formula: | C27 H25 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 531.583 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-4-oxo-3-[({5-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]thiophen-2-yl}acetyl)amino]pentanoic acid |
| OpenEye OEToolkits | 1.5.0 | (3S)-4-oxo-3-[2-[5-[[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]methyl]thiophen-2-yl]ethanoylamino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)C)CC(=O)O)Cc1sc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)[C@H](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1 |
| SMILES | CACTVS | 3.341 | CC(=O)[CH](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(s1)CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)C(CC(=O)O)NC(=O)Cc1ccc(s1)CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3 |
| InChI | InChI | 1.03 | InChI=1S/C27H25N5O5S/c1-16(33)23(13-26(35)36)32-25(34)12-19-10-11-20(38-19)14-29-27(37)17-6-8-18(9-7-17)30-24-15-28-21-4-2-3-5-22(21)31-24/h2-11,15,23H,12-14H2,1H3,(H,29,37)(H,30,31)(H,32,34)(H,35,36)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | AWDWUMHUHQJTTM-QHCPKHFHSA-N |
