SEQ2FUN

BioLiP

PDB CCD ID: 5FI
Number of entries in BioLiP: 8
Chemical formula: C19 H21 F3 N6
InChI: InChI=1S/C19H21F3N6/c1-2-13-10-23-12-24-18(13)28-7-5-27(6-8-28)11-17-25-15-4-3-14(19(20,21)22)9-16(15)26-17/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,26)
InChIKey: FBLPQCAQRNSVHB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc2nc(nc2cc1)CN4CCN(c3ncncc3CC)CC4
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CCc1cncnc1N2CCN(CC2)Cc3[nH]c4ccc(cc4n3)C(F)(F)F
Name:2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole
ChEMBL: CHEMBL2134202
ZINC: ZINC000071773472
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).