SEQ2FUN

BioLiP

PDB CCD ID: B5N
Number of entries in BioLiP: 2
Chemical formula: C19 H21 F N2 O
InChI: InChI=1S/C19H21FN2O/c1-15-4-2-3-5-18(15)19(23)22-12-10-21(11-13-22)14-16-6-8-17(20)9-7-16/h2-9H,10-14H2,1H3
InChIKey: UONQPTDUVPPQHY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccccc1C(=O)N2CCN(CC2)Cc3ccc(F)cc3
OpenEye OEToolkits 2.0.6Cc1ccccc1C(=O)N2CCN(CC2)Cc3ccc(cc3)F
Name:[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylphenyl)methanone
ChEMBL: CHEMBL4214383
ZINC: ZINC000016580639
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).