BioLiP

PDB

BioLiP

PDB CCD ID:

5K1

Number of entries in BioLiP:

Chemical formula:

C20 H22 O2 S

InChI:

InChI=1S/C20H22O2S/c1-23-19-4-2-3-16(13-19)20(14-5-9-17(21)10-6-14)15-7-11-18(22)12-8-15/h5-12,19,21-22H,2-4,13H2,1H3/t19-/m0/s1

InChIKey:

OTONLNOSZVKIHK-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CS[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
CACTVS 3.385	CS[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
ACDLabs 12.01	Oc1ccc(cc1)/C(c2ccc(cc2)O)=C3/CC(CCC3)SC
OpenEye OEToolkits 1.9.2	CSC1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
OpenEye OEToolkits 1.9.2	CS[C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1

Name:

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

ZINC:

ZINC000584904828

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).