BioLiP

PDB

BioLiP

PDB CCD ID:

WNC

Number of entries in BioLiP:

Chemical formula:

C17 H22 O8

InChI:

InChI=1S/C17H22O8/c1-9-3-2-4-11(19)16(22)12(20)5-6-24-14-8-10(18)7-13(21)15(14)17(23)25-9/h7-9,12,16,18,20-22H,2-6H2,1H3/t9-,12-,16-/m0/s1

InChIKey:

AVHRJYOJBJIPBS-HCYDYPBKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CCCC(=O)[CH](O)[CH](O)CCOc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 2.0.7	C[C@H]1CCCC(=O)[C@H]([C@H](CCOc2cc(cc(c2C(=O)O1)O)O)O)O
OpenEye OEToolkits 2.0.7	CC1CCCC(=O)C(C(CCOc2cc(cc(c2C(=O)O1)O)O)O)O
CACTVS 3.385	C[C@H]1CCCC(=O)[C@@H](O)[C@@H](O)CCOc2cc(O)cc(O)c2C(=O)O1

Name:

(5~{S},6~{S},11~{S})-11-methyl-5,6,15,17-tetrakis(oxidanyl)-2,12-dioxabicyclo[12.4.0]octadeca-1(18),14,16-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).