BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6B

Number of entries in BioLiP:

Chemical formula:

C31 H34 O4

InChI:

InChI=1S/C31H34O4/c1-19-8-6-7-9-21(19)18-34-22-12-10-20(11-13-22)27-28-23(32)14-30(2,3)16-25(28)35-26-17-31(4,5)15-24(33)29(26)27/h6-13,27H,14-18H2,1-5H3

InChIKey:

UEKIYVKPQNKSDI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccccc1COc2ccc(cc2)C3C4=C(CC(C)(C)CC4=O)OC5=C3C(=O)CC(C)(C)C5
OpenEye OEToolkits 2.0.7	Cc1ccccc1COc2ccc(cc2)C3C4=C(CC(CC4=O)(C)C)OC5=C3C(=O)CC(C5)(C)C

Name:

3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2~{H}-xanthene-1,8-dione;
BMS986187

ChEMBL:

CHEMBL3426789

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).