KC7
Summary
| Name: | (1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol |
| Formula: | C21 H23 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 381.425 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-phenylmethoxyquinazolin-4-yl)amino]cyclopentane-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H23N3O4/c25-10-14-9-16(20(27)19(14)26)24-21-18-15(22-12-23-21)7-4-8-17(18)28-11-13-5-2-1-3-6-13/h1-8,12,14,16,19-20,25-27H,9-11H2,(H,22,23,24)/t14-,16-,19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | CFXPBFZKXXQRCM-FCNFAXOHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1C[C@@H](Nc2ncnc3cccc(OCc4ccccc4)c23)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1C[CH](Nc2ncnc3cccc(OCc4ccccc4)c23)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)COc2cccc3c2c(ncn3)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)COc2cccc3c2c(ncn3)NC4CC(C(C4O)O)CO |
