BioLiP

PDB

BioLiP

PDB CCD ID:

GK0

Number of entries in BioLiP:

Chemical formula:

C14 H12 N2 O7

InChI:

InChI=1S/C14H12N2O7/c17-8-1-6(2-9(18)12(8)21)5-15-16-14(23)7-3-10(19)13(22)11(20)4-7/h1-5,17-22H,(H,16,23)/b15-5+

InChIKey:

PYWCMFFRTOJYQJ-PJQLUOCWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1c(cc(c(c1O)O)O)C=NNC(=O)c2cc(c(c(c2)O)O)O
OpenEye OEToolkits 2.0.4	c1c(cc(c(c1O)O)O)/C=N/NC(=O)c2cc(c(c(c2)O)O)O
CACTVS 3.385	Oc1cc(C=NNC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
CACTVS 3.385	Oc1cc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O

Name:

3,4,5-tris(oxidanyl)-~{N}-[(~{E})-[3,4,5-tris(oxidanyl)phenyl]methylideneamino]benzamide

ChEMBL:

CHEMBL4086308

ZINC:

ZINC000584905558

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).