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BioLiP

PDB CCD ID: 28B
Number of entries in BioLiP: 1
Chemical formula: C12 H8 N2 O2
InChI: InChI=1S/C12H8N2O2/c13-6-8-2-1-3-9(4-8)10-5-11(15)12(16)14-7-10/h1-5,7,15H,(H,14,16)
InChIKey: IRHCHFJUGCVFNF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C2=CNC(=O)C(=C2)O)C#N
CACTVS 3.385OC1=CC(=CNC1=O)c2cccc(c2)C#N
ACDLabs 12.01O=C2C(O)=CC(c1cccc(C#N)c1)=CN2
Name:3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile
ZINC: ZINC000095921365
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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