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BioLiP

PDB CCD ID: NSE
Number of entries in BioLiP: 12
Chemical formula: C14 H8 N4 O
InChI: InChI=1S/C14H8N4O/c15-8-10-3-1-4-11(7-10)14-17-13(18-19-14)12-5-2-6-16-9-12/h1-7,9H
InChIKey: HGFXDSQLRSWUBO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2nc(no2)c3cccnc3)C#N
CACTVS 3.385N#Cc1cccc(c1)c2onc(n2)c3cccnc3
ACDLabs 12.01N#Cc3cccc(c1nc(no1)c2cnccc2)c3
Name:3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;
NS9283
ChEMBL: CHEMBL3103988
ZINC: ZINC000078938112
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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