BioLiP

PDB

BioLiP

PDB CCD ID:

WNT

Number of entries in BioLiP:

Chemical formula:

C19 H24 O7

InChI:

InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h4,6,9-11,15,18,21-23H,3,5,7-8H2,1-2H3/t11-,15?,18-/m0/s1

InChIKey:

WFIUAGOQGGAREU-DQMVDXCWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CCCC(=O)[C@H]([C@H](C/C=C/c2cc(cc(c2C(=O)O1)O)OC)O)O
CACTVS 3.385	COc1cc(O)c2C(=O)O[CH](C)CCCC(=O)[CH](O)[CH](O)CC=Cc2c1
OpenEye OEToolkits 2.0.7	CC1CCCC(=O)C(C(CC=Cc2cc(cc(c2C(=O)O1)O)OC)O)O
CACTVS 3.385	COc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1

Name:

(4~{S},9~{S},10~{S},12~{E})-16-methoxy-4-methyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraene-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).