BioLiP

PDB

BioLiP

PDB CCD ID:

MNX

Number of entries in BioLiP:

Chemical formula:

C13 H7 N O6

InChI:

InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H

InChIKey:

ZOHCDJRFYXKEQW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1cccc2Oc3c(c(O)ccc3[N+]([O-])=O)C(=O)c12
OpenEye OEToolkits 1.5.0	c1cc(c2c(c1)Oc3c(ccc(c3C2=O)O)[N+](=O)[O-])O
ACDLabs 10.04	[O-][N+](=O)c2ccc(O)c1C(=O)c3c(O)cccc3Oc12

Name:

1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE

ChEMBL:

CHEMBL270512

DrugBank:

DB02170

ZINC:

ZINC000012501685

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).