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BioLiP

PDB CCD ID: U0D
Number of entries in BioLiP: 2
Chemical formula: C31 H36 F3 N7
InChI: InChI=1S/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)
InChIKey: XTJARSYKQDZEOI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2(cnc(c1ccc(cc1)C(F)(F)F)c2c3ccnc(n3)Nc4cc(cc(c4)C)C)C5CCN(CC5)CCN(C)C
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCN(CC4)CCN(C)C)c5ccc(cc5)C(F)(F)F)C
CACTVS 3.385CN(C)CCN1CCC(CC1)n2cnc(c3ccc(cc3)C(F)(F)F)c2c4ccnc(Nc5cc(C)cc(C)c5)n4
Name:4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
ChEMBL: CHEMBL5199938
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).
  • 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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