9GC
Summary
| Name: | 2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid |
| Formula: | C26 H22 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 458.463 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H22N2O6/c1-33-26-21-14-19(11-12-20(21)24(31)23(28-26)25(32)27-15-22(29)30)34-18-9-7-17(8-10-18)13-16-5-3-2-4-6-16/h2-12,14,31H,13,15H2,1H3,(H,27,32)(H,29,30) |
| InChIKey | InChI | 1.03 | DFTJBCOEWZOUPK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc12 |
| SMILES | CACTVS | 3.385 | COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc(cc3)Cc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc(cc3)Cc4ccccc4 |
