BioLiP

PDB

BioLiP

PDB CCD ID:

5K7

Number of entries in BioLiP:

Chemical formula:

C22 H24 O4

InChI:

InChI=1S/C22H24O4/c1-26-21(25)14-15-2-4-16(5-3-15)22(17-6-10-19(23)11-7-17)18-8-12-20(24)13-9-18/h6-13,15,23-24H,2-5,14H2,1H3

InChIKey:

ANBKAPQYIYCLKX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)C[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2	COC(=O)CC1CCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)CC1
ACDLabs 12.01	Oc3ccc(\C(=C1/CCC(CC(=O)OC)CC1)c2ccc(cc2)O)cc3

Name:

methyl {4-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}acetate

ChEMBL:

CHEMBL207728

ZINC:

ZINC000013685677

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).