BioLiP

PDB

BioLiP

PDB CCD ID:

K8G

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	C(O)(c1c(C(O)=O)ccc([N+](=O)[O-])c1)=O
CACTVS 3.385	OC(=O)c1ccc(cc1C(O)=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.6	c1cc(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, Lydia 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).