BioLiP

PDB

BioLiP

PDB CCD ID:

5K4

Number of entries in BioLiP:

Chemical formula:

C21 H24 O2

InChI:

InChI=1S/C21H24O2/c1-2-15-4-3-5-18(14-15)21(16-6-10-19(22)11-7-16)17-8-12-20(23)13-9-17/h6-13,15,22-23H,2-5,14H2,1H3/t15-/m0/s1

InChIKey:

ZDUITSJEBSTYBM-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
ACDLabs 12.01	Oc3ccc(/C(c1ccc(O)cc1)=C2/CCCC(CC)C2)cc3
CACTVS 3.385	CC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2	CC[C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
OpenEye OEToolkits 1.9.2	CCC1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1

Name:

4,4'-{[(3S)-3-ethylcyclohexylidene]methanediyl}diphenol

ZINC:

ZINC000584905051

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).