SEQ2FUN

BioLiP

PDB CCD ID: RXJ
Number of entries in BioLiP: 2
Chemical formula: C12 H15 N3
InChI: InChI=1S/C12H15N3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12/h2-5H,6-9H2,1H3
InChIKey: ZSDPKKGOSKXEHN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N2(c1ccc(cc1)C#N)CCN(CC2)C
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CN1CCN(CC1)c2ccc(cc2)C#N
Name:4-(4-methylpiperazin-1-yl)benzonitrile
ZINC: ZINC000000236863
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).