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BioLiP

PDB CCD ID: K8G
Number of entries in BioLiP: 2
Chemical formula: C8 H5 N O6
InChI: InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey: SLBQXWXKPNIVSQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(O)(c1c(C(O)=O)ccc([N+](=O)[O-])c1)=O
CACTVS 3.385OC(=O)c1ccc(cc1C(O)=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1cc(c(cc1[N+](=O)[O-])C(=O)O)C(=O)O
Name:4-nitrobenzene-1,2-dicarboxylic acid
ChEMBL: CHEMBL2179898
ZINC: ZINC000000157056
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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