SEQ2FUN

BioLiP

PDB CCD ID: S5J
Number of entries in BioLiP: 3
Chemical formula: C13 H17 N3 O
InChI: InChI=1S/C13H17N3O/c1-17-13-5-3-2-4-12(13)16-10-8-15(7-6-14)9-11-16/h2-5H,7-11H2,1H3
InChIKey: CMNAMTJQXKKSGP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		COc1ccccc1N2CCN(CC2)CC#N
Name:2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanenitrile
ChEMBL: CHEMBL231605
ZINC: ZINC000019512603
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).