Obsolete: CY7
Summary
| Name: | S-{(1S)-3-{[(4Z)-4-{[3-CHLORO-4-(PYRIDIN-2-YLMETHOXY)PHENYL]IMINO}-3-CYANO-7-ETHOXY-1,4-DIHYDROQUINOLIN-6-YL]AMINO}-1-[(DIMETHYLAMINO)METHYL]-3-OXOPROPYL}-L-CYSTEINE |
| Formula: | C33 H36 Cl N7 O5 S |
| Formal charge: | 0 |
| Formula weight: | 678.201 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | S-{(1S)-3-{[(4Z)-4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]imino}-3-cyano-7-ethoxy-1,4-dihydroquinolin-6-yl]amino}-1-[(dimethylamino)methyl]-3-oxopropyl}-L-cysteine |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-amino-3-[(2S)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]imino-3-cyano-7-ethoxy-1H-quinolin-6-yl]amino]-1-dimethylamino-4-oxo-butan-2-yl]sulfanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CSC(CN(C)C)CC(=O)Nc4c(OCC)cc3c(/C(=N/c2ccc(OCc1ncccc1)c(Cl)c2)C(C#N)=CN3)c4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOc1cc2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C[C@@H](CN(C)C)SC[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.341 | CCOc1cc2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C[CH](CN(C)C)SC[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOc1cc2c(cc1NC(=O)C[C@@H](CN(C)C)SC[C@@H](C(=O)O)N)C(=Nc3ccc(c(c3)Cl)OCc4ccccn4)C(=CN2)C#N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOc1cc2c(cc1NC(=O)CC(CN(C)C)SCC(C(=O)O)N)C(=Nc3ccc(c(c3)Cl)OCc4ccccn4)C(=CN2)C#N |
| InChI | InChI | 1.03 | InChI=1S/C33H36ClN7O5S/c1-4-45-30-14-27-24(13-28(30)40-31(42)12-23(17-41(2)3)47-19-26(36)33(43)44)32(20(15-35)16-38-27)39-21-8-9-29(25(34)11-21)46-18-22-7-5-6-10-37-22/h5-11,13-14,16,23,26H,4,12,17-19,36H2,1-3H3,(H,38,39)(H,40,42)(H,43,44)/t23-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | ZAKOCHNSCGZRCB-OZXSUGGESA-N |
