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BioLiP

PDB CCD ID: S2X
Number of entries in BioLiP: 2
Chemical formula: C14 H12 N2 O4
InChI: InChI=1S/C14H12N2O4/c1-8(17)16-10-2-3-13(18)11(7-10)12-6-9(14(19)20)4-5-15-12/h2-7,18H,1H3,(H,16,17)(H,19,20)
InChIKey: KWHVUGFDWSYWJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=O)O)O
CACTVS 3.385CC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O
Name:2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
ChEMBL: CHEMBL3774598
ZINC: ZINC000263620680
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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