BioLiP

PDB

BioLiP

PDB CCD ID:

A1CKN

Number of entries in BioLiP:

Chemical formula:

C19 H21 Cl O2 S2

InChI:

InChI=1S/C19H21ClO2S2/c1-14-5-9-17(10-6-14)24-18(19(21)22)4-2-3-13-23-16-11-7-15(20)8-12-16/h5-12,18H,2-4,13H2,1H3,(H,21,22)/t18-/m1/s1

InChIKey:

HVFVCYLTDOVLAM-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(S[CH](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1
CACTVS 3.385	Cc1ccc(S[C@H](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1
ACDLabs 14.52	Clc1ccc(SCCCCC(Sc2ccc(C)cc2)C(=O)O)cc1
OpenEye OEToolkits 3.1.0.0	Cc1ccc(cc1)SC(CCCCSc2ccc(cc2)Cl)C(=O)O
OpenEye OEToolkits 3.1.0.0	Cc1ccc(cc1)S[C@H](CCCCSc2ccc(cc2)Cl)C(=O)O

Name:

(2R)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid

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).