SEQ2FUN

BioLiP

PDB CCD ID: A1L1O
Number of entries in BioLiP: 3
Chemical formula: C19 H18 F3 N O
InChI: InChI=1S/C19H18F3NO/c1-2-18(24)23-10-9-14-3-4-15(11-16(14)12-23)13-5-7-17(8-6-13)19(20,21)22/h3-8,11H,2,9-10,12H2,1H3
InChIKey: ZYQGABWQIVIATN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCC(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F
Name:1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-1-one
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).