ERC
Summary
| Name: | 8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one |
| Formula: | C23 H28 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 444.544 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one |
| OpenEye OEToolkits | 1.7.0 | 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethylamino]ethyl]-1H-quinolin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3C=Cc1c(c(O)ccc1C(O)CNCCc2ccc(OCCCS)c(OC)c2)N3 |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(CCNC[C@H](O)c2ccc(O)c3NC(=O)C=Cc23)ccc1OCCCS |
| SMILES | CACTVS | 3.370 | COc1cc(CCNC[CH](O)c2ccc(O)c3NC(=O)C=Cc23)ccc1OCCCS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | COc1cc(ccc1OCCCS)CCNC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | COc1cc(ccc1OCCCS)CCNCC(c2ccc(c3c2C=CC(=O)N3)O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H28N2O5S/c1-29-21-13-15(3-7-20(21)30-11-2-12-31)9-10-24-14-19(27)16-4-6-18(26)23-17(16)5-8-22(28)25-23/h3-8,13,19,24,26-27,31H,2,9-12,14H2,1H3,(H,25,28)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | WAQRESHSGHIXBV-IBGZPJMESA-N |
