SEQ2FUN

BioLiP

PDB CCD ID: JOY
Number of entries in BioLiP: 1
Chemical formula: C11 H9 N3
InChI: InChI=1S/C11H9N3/c12-8-10-2-4-11(5-3-10)9-14-7-1-6-13-14/h1-7H,9H2
InChIKey: FPZADNOIMZEBTC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cnn(c1)Cc2ccc(cc2)C#N
ACDLabs 12.01c1cn(nc1)Cc2ccc(C#N)cc2
CACTVS 3.385N#Cc1ccc(Cn2cccn2)cc1
Name:4-[(1H-pyrazol-1-yl)methyl]benzonitrile
ZINC: ZINC000007719329
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).