BioLiP

PDB

BioLiP

PDB CCD ID:

MF9

Number of entries in BioLiP:

Chemical formula:

C10 H11 Cl O2 S

InChI:

InChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1

InChIKey:

DSCJEDOCSCNYAI-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](CC(O)=O)Sc1ccc(Cl)cc1
CACTVS 3.385	C[CH](CC(O)=O)Sc1ccc(Cl)cc1
ACDLabs 12.01	Clc1ccc(SC(C)CC(=O)O)cc1
OpenEye OEToolkits 2.0.7	CC(CC(=O)O)Sc1ccc(cc1)Cl
OpenEye OEToolkits 2.0.7	C[C@@H](CC(=O)O)Sc1ccc(cc1)Cl

Name:

(3S)-3-[(4-chlorophenyl)sulfanyl]butanoic acid

ZINC:

ZINC000005211284

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).