BioLiP

PDB

BioLiP

PDB CCD ID:

YTC

Number of entries in BioLiP:

Chemical formula:

C22 H24 O7

InChI:

InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m1/s1

InChIKey:

GMLDZDDTZKXJLU-CVEARBPZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)CC2C(COC2=O)Cc3ccc4c(c3)OCO4
CACTVS 3.385	COc1cc(C[CH]2[CH](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC
CACTVS 3.385	COc1cc(C[C@H]2[C@@H](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)C[C@H]2[C@@H](COC2=O)Cc3ccc4c(c3)OCO4

Name:

(3~{S},4~{S})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

ChEMBL:

CHEMBL2021357

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).