SEQ2FUN

BioLiP

PDB CCD ID: 8TS
Number of entries in BioLiP: 2
Chemical formula: C12 H14 N4 O
InChI: InChI=1S/C12H14N4O/c1-10(17)15-4-6-16(7-5-15)12-3-2-11(8-13)9-14-12/h2-3,9H,4-7H2,1H3
InChIKey: QSGQDSQDQFHEBQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(=O)N1CCN(CC1)c2ccc(cn2)C#N
ACDLabs 12.01N1(CCN(CC1)c2ccc(C#N)cn2)C(C)=O
Name:6-(4-acetylpiperazin-1-yl)pyridine-3-carbonitrile
ZINC: ZINC000019475410
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).