BioLiP

PDB

BioLiP

PDB CCD ID:

WMX

Number of entries in BioLiP:

Chemical formula:

C22 H32 O8

InChI:

InChI=1S/C22H32O8/c1-3-28-13-29-16-11-15-8-4-5-9-17(23)21(26)18(24)10-6-7-14(2)30-22(27)20(15)19(25)12-16/h11-12,14,17,21,23,25-26H,3-10,13H2,1-2H3/t14-,17?,21?/m0/s1

InChIKey:

KDOYDBOXSWPABK-UAXOWTEWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOCOc1cc2c(c(c1)O)C(=O)OC(CCCC(=O)C(C(CCCC2)O)O)C
OpenEye OEToolkits 2.0.7	CCOCOc1cc2c(c(c1)O)C(=O)O[C@H](CCCC(=O)[C@H]([C@H](CCCC2)O)O)C
CACTVS 3.385	CCOCOc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C@@H](O)[C@@H](O)CCCCc2c1
CACTVS 3.385	CCOCOc1cc(O)c2C(=O)O[CH](C)CCCC(=O)[CH](O)[CH](O)CCCCc2c1

Name:

(4~{S},9~{S},10~{S})-17-(ethoxymethoxy)-4-methyl-9,10,19-tris(oxidanyl)-3-oxabicyclo[13.4.0]nonadeca-1(19),15,17-triene-2,8-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).