SEQ2FUN

BioLiP

PDB CCD ID: JHB
Number of entries in BioLiP: 3
Chemical formula: C24 H17 Cl F3 N O2
InChI: InChI=1S/C24H17ClF3NO2/c1-14-22(29-21-13-18(25)8-11-20(21)23(14)30)17-6-2-15(3-7-17)12-16-4-9-19(10-5-16)31-24(26,27)28/h2-11,13H,12H2,1H3,(H,29,30)
InChIKey: GGVLPENGSGQOOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(Nc2cc(ccc2C1=O)Cl)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F
CACTVS 3.385CC1=C(Nc2cc(Cl)ccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
Name:7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one
ChEMBL: CHEMBL2030016
ZINC: ZINC000084652193
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).