SEQ2FUN

BioLiP

PDB CCD ID: 3BO
Number of entries in BioLiP: 3
Chemical formula: C10 H8 N2
InChI: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
InChIKey: DMCPFOBLJMLSNX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#CCc2c1ccccc1nc2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CC#N
CACTVS 3.385N#CCc1c[nH]c2ccccc12
Name:1H-indol-3-ylacetonitrile
ChEMBL: CHEMBL1812654
ZINC: ZINC000000163492
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).