BioLiP

PDB

BioLiP

PDB CCD ID:

WN8

Number of entries in BioLiP:

Chemical formula:

C18 H24 O8

InChI:

InChI=1S/C18H24O8/c1-10-4-2-5-12(20)17(23)13(21)6-3-7-25-15-9-11(19)8-14(22)16(15)18(24)26-10/h8-10,13,17,19,21-23H,2-7H2,1H3/t10-,13?,17+/m0/s1

InChIKey:

OHMMQAZYIHWRGL-PFRTXPISSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CCCC(=O)[CH](O)[CH](O)CCCOc2cc(O)cc(O)c2C(=O)O1
CACTVS 3.385	C[C@H]1CCCC(=O)[C@@H](O)[C@@H](O)CCCOc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 2.0.7	C[C@H]1CCCC(=O)[C@H]([C@H](CCCOc2cc(cc(c2C(=O)O1)O)O)O)O
OpenEye OEToolkits 2.0.7	CC1CCCC(=O)C(C(CCCOc2cc(cc(c2C(=O)O1)O)O)O)O

Name:

(6~{S},7~{S},12~{S})-12-methyl-6,7,16,18-tetrakis(oxidanyl)-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),15,17-triene-8,14-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).