BioLiP

PDB

BioLiP

PDB CCD ID:

WHP

Number of entries in BioLiP:

Chemical formula:

C9 H12 Cl N O2 S

InChI:

InChI=1S/C9H12ClNO2S/c1-7(11-14(2,12)13)8-5-3-4-6-9(8)10/h3-7,11H,1-2H3/t7-/m1/s1

InChIKey:

HMJIOKFBRSKMHO-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](N[S](C)(=O)=O)c1ccccc1Cl
OpenEye OEToolkits 2.0.7	C[C@H](c1ccccc1Cl)NS(=O)(=O)C
ACDLabs 12.01	c1cccc(Cl)c1C(NS(=O)(C)=O)C
OpenEye OEToolkits 2.0.7	CC(c1ccccc1Cl)NS(=O)(=O)C
CACTVS 3.385	C[CH](N[S](C)(=O)=O)c1ccccc1Cl

Name:

N-[(1R)-1-(2-chlorophenyl)ethyl]methanesulfonamide

ZINC:

ZINC000048903099

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).