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BioLiP

PDB CCD ID: JBC
Number of entries in BioLiP: 2
Chemical formula: C14 H10 N2 O6
InChI: InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+
InChIKey: QQBDLJCYGRGAKP-FOCLMDBBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1/N=N/c2ccc(c(c2)C(=O)O)O)C(=O)O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1N=Nc2ccc(c(c2)C(=O)O)O)C(=O)O)O
Name:5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid
ChEMBL: CHEMBL425
DrugBank: DB01250
ZINC: ZINC000003812865
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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