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BioLiP Library

PDB CCD ID: 8YD
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl F N6 O
InChI: InChI=1S/C23H22ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,28,29)
InChIKey: BNGJOZTWYUJUMW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4c5c(c(c2c(Cl)cc3c(N1CCN(C(CC)=O)CC1)ncnc3c2F)c(C)c4)cnn5
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c(ccc5c4cn[nH]5)C)Cl
CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(C)ccc5[nH]ncc45
Name: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, acrylamide form, bound form
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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