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BioLiP

PDB CCD ID: AM6
Number of entries in BioLiP: 1
Chemical formula: C32 H32 F3 N7 O2
InChI: InChI=1S/C32H32F3N7O2/c1-20-7-8-23(38-29(43)26-5-4-6-28(21(26)2)32(33,34)35)17-27(20)30(44)39-24-18-36-31(37-19-24)40-22-9-11-25(12-10-22)42-15-13-41(3)14-16-42/h4-12,17-19H,13-16H2,1-3H3,(H,38,43)(H,39,44)(H,36,37,40)
InChIKey: YNJXLRWECIJSPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1CCN(CC1)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(c5C)C(F)(F)F)ccc4C)cn3)cc2
OpenEye OEToolkits 1.5.0Cc1ccc(cc1C(=O)Nc2cnc(nc2)Nc3ccc(cc3)N4CCN(CC4)C)NC(=O)c5cccc(c5C)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cccc(c1C)C(=O)Nc2cc(c(cc2)C)C(=O)Nc3cnc(nc3)Nc4ccc(cc4)N5CCN(C)CC5
Name:2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
ChEMBL: CHEMBL271140
ZINC: ZINC000053059129
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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