BioLiP

PDB

BioLiP

PDB CCD ID:

1DF

Number of entries in BioLiP:

Chemical formula:

C8 H7 N O6

InChI:

InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)

InChIKey:

AEDVAGWYAKIOIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[O-][N+](=O)c1cc(cc(OC)c1O)C(=O)O
CACTVS 3.385	COc1cc(cc(c1O)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.7.6	COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O

Name:

4-hydroxy-3-methoxy-5-nitrobenzoic acid

ZINC:

ZINC000037011453

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).