BioLiP

PDB

BioLiP

PDB CCD ID:

K0U

Number of entries in BioLiP:

Chemical formula:

C11 H11 Cl3 O2 S

InChI:

InChI=1S/C11H11Cl3O2S/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16)/t10-/m1/s1

InChIKey:

NZZHJGDJZXXDGX-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O
ACDLabs 12.01	Clc1cc(SC(C(=O)O)C(C)C)c(Cl)cc1Cl
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C(=O)O)Sc1cc(c(cc1Cl)Cl)Cl
CACTVS 3.385	CC(C)[C@@H](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)O)Sc1cc(c(cc1Cl)Cl)Cl

Name:

(2R)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic 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).