SEQ2FUN

BioLiP

PDB CCD ID: 2HT
Number of entries in BioLiP: 2
Chemical formula: C8 H7 N
InChI: InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
InChIKey: BOHCMQZJWOGWTA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04N#Cc1cccc(c1)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		Cc1cccc(c1)C#N
Name:3-methylbenzonitrile
ChEMBL: CHEMBL1229944
ZINC: ZINC000001674308
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).