YBH
Summary
| Name: | 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID |
| Formula: | C29 H28 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 560.621 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-4-oxo-3-{[(2R)-6-({[4-(quinoxalin-2-yloxy)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}butanoic acid |
| OpenEye OEToolkits | 1.5.0 | (3S)-4-oxo-3-[[(2R)-6-[(4-quinoxalin-2-yloxyphenyl)carbonylamino]-2-thiophen-2-yl-hexanoyl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c4sccc4)C=O |
| SMILES | CACTVS | 3.341 | OC(=O)C[CH](NC(=O)[CH](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c4sccc4)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)ncc(n2)Oc3ccc(cc3)C(=O)NCCCC[C@@H](c4cccs4)C(=O)N[C@@H](CC(=O)O)C=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)ncc(n2)Oc3ccc(cc3)C(=O)NCCCCC(c4cccs4)C(=O)NC(CC(=O)O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | DJLHSAXTGGXZPX-UNMCSNQZSA-N |
