BioLiP

PDB

BioLiP

PDB CCD ID:

MKO

Number of entries in BioLiP:

Chemical formula:

C12 H10 O8 V

InChI:

InChI=1S/2C6H6O3.2O.V/c2*1-4-6(8)5(7)2-3-9-4;;;/h2*2-3H,1H3,(H-,7,8);;;/q;;2*-1;+4/p-2

InChIKey:

KTNYRVZCCOTYPZ-UHFFFAOYSA-L

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[o+]ccc2O[V]3([O-])([O-])(Oc4cc[o+]c(C)c4O3)Oc12
OpenEye OEToolkits 2.0.7	Cc1c2c(cc[o+]1)O[V]3(O2)(Oc4cc[o+]c(c4O3)C)([O-])[O-]

Name:

8,8-bis($l^{1}-oxidanyl)-2,2'-dimethyl-8,8'-spirobi[3$l^{4},7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1(6),2,4-triene]

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).