SEQ2FUN

BioLiP

PDB CCD ID: QFL
Number of entries in BioLiP: 2
Chemical formula: C17 H13 F N2 O
InChI: InChI=1S/C17H13FN2O/c18-14-7-5-12(6-8-14)9-17(21)20-16-11-19-10-13-3-1-2-4-15(13)16/h1-8,10-11H,9H2,(H,20,21)
InChIKey: XYWOJIRBYMBSKX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3ccc(cc3)F
CACTVS 3.385Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1
ACDLabs 12.01Fc1ccc(cc1)CC(=O)Nc1cncc2ccccc21
Name:2-(4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
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).