SEQ2FUN

BioLiP

PDB CCD ID: 2RQ
Number of entries in BioLiP: 2
Chemical formula: C25 H24 F N5 O2
InChI: InChI=1S/C25H24FN5O2/c1-32-21-4-2-3-5-22(21)33-25-28-15-12-20(30-25)24-23(17-6-8-18(26)9-7-17)29-16-31(24)19-10-13-27-14-11-19/h2-9,12,15-16,19,27H,10-11,13-14H2,1H3
InChIKey: RGWJYCCSHANDCO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc5ccc(c1ncn(c1c3nc(Oc2ccccc2OC)ncc3)C4CCNCC4)cc5
CACTVS 3.385COc1ccccc1Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5
OpenEye OEToolkits 1.7.6COc1ccccc1Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
Name:4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine
ChEMBL: CHEMBL417804
ZINC: ZINC000034753280
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).