BioLiP

PDB

BioLiP

PDB CCD ID:

KIJ

Number of entries in BioLiP:

Chemical formula:

C13 H9 N O7

InChI:

InChI=1S/C13H9NO7/c15-10-4-7(13(17)18)5-11(12(10)16)21-9-3-1-2-8(6-9)14(19)20/h1-6,15-16H,(H,17,18)

InChIKey:

GEHZMCJZQSUKMY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)c1cc(O)c(O)c(Oc2cccc(c2)[N+]([O-])=O)c1
ACDLabs 12.01	[O-][N+](=O)c2cccc(Oc1cc(cc(O)c1O)C(=O)O)c2
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)Oc2cc(cc(c2O)O)C(=O)O)[N+](=O)[O-]

Name:

3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid

ZINC:

ZINC000098209076

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).