BioLiP

PDB

BioLiP

PDB CCD ID:

36U

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl3 O2 S

InChI:

InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2/t10-/m0/s1

InChIKey:

WOBNNXBIQRYYDO-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(cccc3Cl)Cl)O)Cl
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)SC2=C(C[C@@H](CC2=O)c3c(cccc3Cl)Cl)O)Cl
CACTVS 3.385	OC1=C(Sc2ccccc2Cl)C(=O)C[C@H](C1)c3c(Cl)cccc3Cl
CACTVS 3.385	OC1=C(Sc2ccccc2Cl)C(=O)C[CH](C1)c3c(Cl)cccc3Cl
ACDLabs 12.01	Clc3ccccc3SC2=C(O)CC(c1c(Cl)cccc1Cl)CC2=O

Name:

(5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one

ZINC:

ZINC000103525314

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).