12Y
Summary
| Name: | (4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline |
| Formula: | C22 H24 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 456.515 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline |
| OpenEye OEToolkits | 1.7.6 | (2S,4R)-4-[7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc4nc(c2nc3c(c(OC1CC(C(=O)O)NC1)c2)ccc(OC)c3)cs4)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H24N4O5S/c1-11(2)20(27)26-22-25-18(10-32-22)16-8-19(31-13-7-17(21(28)29)23-9-13)14-5-4-12(30-3)6-15(14)24-16/h4-6,8,10-11,13,17,23H,7,9H2,1-3H3,(H,28,29)(H,25,26,27)/t13-,17+/m1/s1 |
| InChIKey | InChI | 1.03 | IKWNXRAYNMPEFW-DYVFJYSZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2c(O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc2c1)c4csc(NC(=O)C(C)C)n4 |
| SMILES | CACTVS | 3.370 | COc1ccc2c(O[CH]3CN[CH](C3)C(O)=O)cc(nc2c1)c4csc(NC(=O)C(C)C)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)O[C@@H]4C[C@H](NC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)OC4CC(NC4)C(=O)O |
