SEQ2FUN

BioLiP

PDB CCD ID: AJ4
Number of entries in BioLiP: 1
Chemical formula: C16 H12 F N O
InChI: InChI=1S/C16H12FNO/c1-10-8-16(19)18-15-9-11(6-7-12(10)15)13-4-2-3-5-14(13)17/h2-9H,1H3,(H,18,19)
InChIKey: PPOQMSJVMJCEAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc3ccccc3c1ccc2c(c1)NC(=O)C=C2C
CACTVS 3.370CC1=CC(=O)Nc2cc(ccc12)c3ccccc3F
OpenEye OEToolkits 1.7.6CC1=CC(=O)Nc2c1ccc(c2)c3ccccc3F
Name:7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one
ChEMBL: CHEMBL2381633
ZINC: ZINC000095921062
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).