HQC
Summary
| Name: | 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID |
| Formula: | C24 H25 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 483.537 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-3-{[(2R)-6-{[(8-hydroxyquinolin-2-yl)carbonyl]amino}-2-thiophen-2-ylhexanoyl]amino}-4-oxobutanoic acid |
| OpenEye OEToolkits | 1.5.0 | (3S)-3-[[(2R)-6-[(8-hydroxyquinolin-2-yl)carbonylamino]-2-thiophen-2-yl-hexanoyl]amino]-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c2nc3c(cc2)cccc3O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O |
| SMILES | CACTVS | 3.341 | OC(=O)C[CH](NC(=O)[CH](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2ccc(nc2c(c1)O)C(=O)NCCCC[C@@H](c3cccs3)C(=O)N[C@@H](CC(=O)O)C=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2ccc(nc2c(c1)O)C(=O)NCCCCC(c3cccs3)C(=O)NC(CC(=O)O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | QXMPYGCWDMKRMF-IRXDYDNUSA-N |
