BioLiP

PDB

BioLiP

PDB CCD ID:

IE3

Number of entries in BioLiP:

Chemical formula:

C23 H28 O10 S

InChI:

InChI=1S/C23H28O10S/c1-29-13-6-5-11(18(25)12-7-14(30-2)22(32-4)15(8-12)31-3)9-17(13)34-23-21(28)20(27)19(26)16(10-24)33-23/h5-9,16,19-21,23-24,26-28H,10H2,1-4H3/t16-,19+,20+,21-,23+/m1/s1

InChIKey:

MGBZLSXWJZVCBJ-YNIWLMFPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)c3cc(c(c(c3)OC)OC)OC
CACTVS 3.385	COc1ccc(cc1S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)c3cc(OC)c(OC)c(OC)c3
CACTVS 3.385	COc1ccc(cc1S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 2.0.7	COc1ccc(cc1SC2C(C(C(C(O2)CO)O)O)O)C(=O)c3cc(c(c(c3)OC)OC)OC

Name:

[3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone

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).