SEQ2FUN

BioLiP

PDB CCD ID: A1CAS
Number of entries in BioLiP: 1
Chemical formula: C17 H10 F4 N2 O
InChI: InChI=1S/C17H10F4N2O/c18-14-6-5-11(17(19,20)21)7-13(14)16(24)23-15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,(H,23,24)
InChIKey: CFJHQKCYXRNORA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)cncc2NC(=O)c3cc(ccc3F)C(F)(F)F
CACTVS 3.385Fc1ccc(cc1C(=O)Nc2cncc3ccccc23)C(F)(F)F
ACDLabs 14.52FC(F)(F)c1cc(c(F)cc1)C(=O)Nc1cncc2ccccc21
Name:2-fluoro-N-(isoquinolin-4-yl)-5-(trifluoromethyl)benzamide
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).