SEQ2FUN

BioLiP

PDB CCD ID: A1CWU
Number of entries in BioLiP: 2
Chemical formula: C11 H13 N3
InChI: InChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKey: DJJNYEXRPRQXPD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N#Cc1ccc(cc1)N2CCNCC2
OpenEye OEToolkits 3.1.0.0c1cc(ccc1C#N)N2CCNCC2
ACDLabs 14.52N#Cc1ccc(cc1)N1CCNCC1
Name:4-(piperazin-1-yl)benzonitrile
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).