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BioLiP

PDB CCD ID: HWJ
Number of entries in BioLiP: 1
Chemical formula: C14 H11 N5 O4
InChI: InChI=1S/C14H11N5O4/c1-6-4-7(13-16-18-19-17-13)2-3-8(6)9-5-10(20)12(21)11(15-9)14(22)23/h2-5,21H,1H3,(H,15,20)(H,22,23)(H,16,17,18,19)
InChIKey: XJHIKUWFTOCIRC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)c3nnnn3
OpenEye OEToolkits 2.0.6Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(=O)O)O)c3[nH]nnn3
CACTVS 3.385Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)c3[nH]nnn3
Name:3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
ChEMBL: CHEMBL4555466
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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