BioLiP

PDB

BioLiP

PDB CCD ID:

5K8

Number of entries in BioLiP:

Chemical formula:

C24 H26 O6

InChI:

InChI=1S/C24H26O6/c1-29-23(27)22(24(28)30-2)18-5-3-4-17(14-18)21(15-6-10-19(25)11-7-15)16-8-12-20(26)13-9-16/h6-13,18,22,25-26H,3-5,14H2,1-2H3/t18-/m0/s1

InChIKey:

UXVAZCBFNZLQHS-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COC(=O)C(C1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1)C(=O)OC
ACDLabs 12.01	Oc1ccc(cc1)\C(=C2/CC(CCC2)C(C(=O)OC)C(OC)=O)c3ccc(cc3)O
CACTVS 3.385	COC(=O)C([CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3)C(=O)OC
CACTVS 3.385	COC(=O)C([C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3)C(=O)OC
OpenEye OEToolkits 1.9.2	COC(=O)C([C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1)C(=O)OC

Name:

dimethyl {(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}propanedioate

ZINC:

ZINC000013685722

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).