BioLiP

PDB

BioLiP

PDB CCD ID:

MR2

Number of entries in BioLiP:

Chemical formula:

C24 H15 N O6

InChI:

InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H

InChIKey:

FLWABCQDXUKNQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[O-][N+](=O)c2c1cccc3c1c(cc2)C(OC3=O)(c4ccc(O)cc4)c5ccc(O)cc5
CACTVS 3.341	Oc1ccc(cc1)C2(OC(=O)c3cccc4c3c2ccc4[N+]([O-])=O)c5ccc(O)cc5
OpenEye OEToolkits 1.5.0	c1cc2c(ccc3c2c(c1)C(=O)OC3(c4ccc(cc4)O)c5ccc(cc5)O)[N+](=O)[O-]

Name:

3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE;
MR20

ChEMBL:

CHEMBL303950

DrugBank:

DB08204

ZINC:

ZINC000006567585

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).