SEQ2FUN

BioLiP

PDB CCD ID: JQY
Number of entries in BioLiP: 2
Chemical formula: C26 H27 F N6
InChI: InChI=1S/C26H27FN6/c1-17-3-8-21(15-18(17)2)31-26-29-14-11-23(32-26)25-24(19-4-6-20(27)7-5-19)30-16-33(25)22-9-12-28-13-10-22/h3-8,11,14-16,22,28H,9-10,12-13H2,1-2H3,(H,29,31,32)
InChIKey: OGDBBVMMKPWVLG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4(c3c(c1ccc(F)cc1)ncn3C2CCNCC2)ccnc(n4)Nc5ccc(c(C)c5)C
CACTVS 3.385Cc1ccc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)cc1C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
Name:N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
ChEMBL: CHEMBL4452281
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).