PDB CCD ID: | 8YA |
Number of entries in BioLiP: | 2 |
Chemical formula: | C23 H23 Cl F N7 O |
InChI: | InChI=1S/C23H23ClFN7O/c1-13-2-3-17-15(11-29-30-17)19(13)20-16(24)10-14-22(21(20)25)27-12-28-23(14)32-8-6-31(7-9-32)18(33)4-5-26/h2-3,10-12H,4-9,26H2,1H3,(H,29,30) |
InChIKey: | VJDYKBMYNVLSKK-UHFFFAOYSA-N |
SMILES: | Software | SMILES |
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ACDLabs 12.01 | c4cc(C)c(c1c(Cl)cc2c(ncnc2c1F)N3CCN(C(CCN)=O)CC3)c5cnnc45 | CACTVS 3.385 | Cc1ccc2[nH]ncc2c1c3c(Cl)cc4c(ncnc4c3F)N5CCN(CC5)C(=O)CCN | OpenEye OEToolkits 2.0.6 | Cc1ccc2c(c1c3c(cc4c(c3F)ncnc4N5CCN(CC5)C(=O)CCN)Cl)cn[nH]2 |
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Name: | 3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one; KRAS(G12C) inhibitor, aziridine form, bound form |