BioLiP

PDB

BioLiP

PDB CCD ID:

MAX

Number of entries in BioLiP:

Chemical formula:

C20 H22 O6

InChI:

InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

InChIKey:

MATGKVZWFZHCLI-LSDHHAIUSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2OCC(Cc1cc(OC)c(O)cc1)C2Cc3ccc(O)c(OC)c3
CACTVS 3.341	COc1cc(C[CH]2COC(=O)[CH]2Cc3ccc(O)c(OC)c3)ccc1O
OpenEye OEToolkits 1.5.0	COc1cc(ccc1O)C[C@H]2COC(=O)[C@@H]2Cc3ccc(c(c3)OC)O
CACTVS 3.341	COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O
OpenEye OEToolkits 1.5.0	COc1cc(ccc1O)CC2COC(=O)C2Cc3ccc(c(c3)OC)O

Name:

MATAIRESINOL;
ARTIGENIN CONGENER;
DIBENZYLBUTYROLACTONE LIGNANOLIDE

ChEMBL:

CHEMBL425148

DrugBank:

DB04200

ZINC:

ZINC000001595957

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).