BioLiP

PDB

BioLiP

PDB CCD ID:

DNC

Number of entries in BioLiP:

Chemical formula:

C6 H4 N2 O6

InChI:

InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H

InChIKey:

VDCDWNDTNSWDFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-]
ACDLabs 10.04	[O-][N+](=O)c1cc([N+]([O-])=O)cc(O)c1O

Name:

3,5-DINITROCATECHOL

ChEMBL:

CHEMBL168276

DrugBank:

DB02105

ZINC:

ZINC000002170217

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).