BioLiP

PDB

BioLiP

PDB CCD ID:

WMI

Number of entries in BioLiP:

Chemical formula:

C18 H24 O7

InChI:

InChI=1S/C18H24O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h8-10,14,17,19,21-23H,2-7H2,1H3/t10-,14-,17?/m0/s1

InChIKey:

HLPZXKVMGLUVBS-GNAKQSIWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CCCC(=O)[CH](O)[CH](O)CCCc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 2.0.7	C[C@H]1CCCC(=O)[C@H]([C@H](CCCc2cc(cc(c2C(=O)O1)O)O)O)O
OpenEye OEToolkits 2.0.7	CC1CCCC(=O)C(C(CCCc2cc(cc(c2C(=O)O1)O)O)O)O
CACTVS 3.385	C[C@H]1CCCC(=O)[C@@H](O)[C@@H](O)CCCc2cc(O)cc(O)c2C(=O)O1

Name:

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