A1EAE
Summary
| Name: | 2-[[7-[3-(aminomethyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid |
| Formula: | C20 H19 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 397.381 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[7-[3-(aminomethyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H19N3O6/c1-28-20-15-8-13(29-12-4-2-3-11(7-12)9-21)5-6-14(15)18(26)17(23-20)19(27)22-10-16(24)25/h2-8,26H,9-10,21H2,1H3,(H,22,27)(H,24,25) |
| InChIKey | InChI | 1.06 | MNBIZDSZQHYUGZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3cccc(CN)c3)cc12 |
| SMILES | CACTVS | 3.385 | COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3cccc(CN)c3)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3cccc(c3)CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3cccc(c3)CN |
