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BioLiP

PDB CCD ID: QZZ
Number of entries in BioLiP: 2
Chemical formula: C20 H14 N2 O4
InChI: InChI=1S/C20H14N2O4/c1-26-15-4-2-3-14(9-15)18-10-16(17(11-21)19(23)22-18)12-5-7-13(8-6-12)20(24)25/h2-10H,1H3,(H,22,23)(H,24,25)
InChIKey: DYVOFZNYRIDQOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#CC2=C(C=C(c1cccc(OC)c1)NC2=O)c3ccc(C(=O)O)cc3
OpenEye OEToolkits 1.7.6COc1cccc(c1)C2=CC(=C(C(=O)N2)C#N)c3ccc(cc3)C(=O)O
CACTVS 3.385COc1cccc(c1)C2=CC(=C(C#N)C(=O)N2)c3ccc(cc3)C(O)=O
Name:4-[3-cyano-6-(3-methoxyphenyl)-2-oxo-1H-pyridin-4-yl]benzoic acid
ChEMBL: CHEMBL3394151
ZINC: ZINC000230584010
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).
  • 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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