BioLiP

PDB

BioLiP

PDB CCD ID:

WMC

Number of entries in BioLiP:

Chemical formula:

C16 H20 O8

InChI:

InChI=1S/C16H20O8/c17-9-7-12(20)14-13(8-9)23-6-4-11(19)15(21)10(18)3-1-2-5-24-16(14)22/h7-8,11,15,17,19-21H,1-6H2

InChIKey:

ZJNGIMKXODSFLG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc2c(c1O)C(=O)OCCCCC(=O)C(C(CCO2)O)O)O
CACTVS 3.385	O[CH]1CCOc2cc(O)cc(O)c2C(=O)OCCCCC(=O)[CH]1O
OpenEye OEToolkits 2.0.7	c1c(cc2c(c1O)C(=O)OCCCCC(=O)[C@H]([C@H](CCO2)O)O)O
CACTVS 3.385	O[C@H]1CCOc2cc(O)cc(O)c2C(=O)OCCCCC(=O)[C@H]1O

Name:

(5~{S},6~{S})-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7,13-dione

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).