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BioLiP

PDB CCD ID: KVD
Number of entries in BioLiP: 1
Chemical formula: C14 H9 N O2
InChI: InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)
InChIKey: DXJZBANECHYHRT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#Cc2cc(cnc2)C(=O)O
ACDLabs 12.01c1(ccccc1)C#Cc2cncc(C(O)=O)c2
CACTVS 3.385OC(=O)c1cncc(c1)C#Cc2ccccc2
Name:5-(phenylethynyl)pyridine-3-carboxylic acid
ChEMBL: CHEMBL1324612
ZINC: ZINC000000161474
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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