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BioLiP

PDB CCD ID: JQP
Number of entries in BioLiP: 2
Chemical formula: C26 H27 F N6
InChI: InChI=1S/C26H27FN6/c1-17-13-18(2)15-21(14-17)31-26-29-12-9-23(32-26)25-24(19-3-5-20(27)6-4-19)30-16-33(25)22-7-10-28-11-8-22/h3-6,9,12-16,22,28H,7-8,10-11H2,1-2H3,(H,29,31,32)
InChIKey: DGOVBHLIYNOJOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1
ACDLabs 12.01c2(nc(Nc1cc(C)cc(C)c1)ncc2)c5c(c3ccc(F)cc3)ncn5C4CCNCC4
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F)C
Name:N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
ChEMBL: CHEMBL4521096
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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