SEQ2FUN

BioLiP

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:
SoftwareSMILES
ACDLabs 12.01c4cc(C)c(c1c(Cl)cc2c(ncnc2c1F)N3CCN(C(CCN)=O)CC3)c5cnnc45
CACTVS 3.385Cc1ccc2[nH]ncc2c1c3c(Cl)cc4c(ncnc4c3F)N5CCN(CC5)C(=O)CCN
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1c3c(cc4c(c3F)ncnc4N5CCN(CC5)C(=O)CCN)Cl)cn[nH]2
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
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).