BioLiP

PDB

BioLiP

PDB CCD ID:

W3H

Number of entries in BioLiP:

Chemical formula:

C10 H11 Cl O4 S

InChI:

InChI=1S/C10H11ClO4S/c1-7(6-10(12)13)16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1

InChIKey:

NPUIQANQRDIHLU-SSDOTTSWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c1ccc(Cl)cc1)C(C)CC(=O)O
OpenEye OEToolkits 2.0.7	CC(CC(=O)O)S(=O)(=O)c1ccc(cc1)Cl
CACTVS 3.385	C[CH](CC(O)=O)[S](=O)(=O)c1ccc(Cl)cc1
CACTVS 3.385	C[C@H](CC(O)=O)[S](=O)(=O)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7	C[C@H](CC(=O)O)S(=O)(=O)c1ccc(cc1)Cl

Name:

(3R)-3-(4-chlorobenzene-1-sulfonyl)butanoic acid

ZINC:

ZINC000000105996

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).