SEQ2FUN

BioLiP

PDB CCD ID: UTJ
Number of entries in BioLiP: 8
Chemical formula: C17 H12 N2
InChI: InChI=1S/C17H12N2/c18-10-8-13-4-6-15(7-5-13)16-3-1-2-14-9-11-19-12-17(14)16/h1-7,9,11-12H,8H2
InChIKey: VIKXCGPZKMDDCE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2cc3c(c1ccc(cc1)CC#N)cccc3cc2
OpenEye OEToolkits 2.0.7c1cc2ccncc2c(c1)c3ccc(cc3)CC#N
CACTVS 3.385N#CCc1ccc(cc1)c2cccc3ccncc23
Name:[4-(isoquinolin-8-yl)phenyl]acetonitrile
ChEMBL: CHEMBL4783333
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).