BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6C

Number of entries in BioLiP:

Chemical formula:

C27 H27 Cl O4

InChI:

InChI=1S/C27H27ClO4/c1-26(2)11-17(29)23-21(13-26)32-22-14-27(3,4)12-18(30)24(22)25(23)20-9-8-19(31-20)15-6-5-7-16(28)10-15/h5-10,25H,11-14H2,1-4H3

InChIKey:

ZEPFMYCUUQVNAO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4oc(cc4)c5cccc(Cl)c5)C(=O)CC(C)(C)C3
OpenEye OEToolkits 2.0.7	CC1(CC2=C(C(C3=C(O2)CC(CC3=O)(C)C)c4ccc(o4)c5cccc(c5)Cl)C(=O)C1)C

Name:

9-[5-(3-chlorophenyl)furan-2-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2~{H}-xanthene-1,8-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).