BioLiP

PDB

BioLiP

PDB CCD ID:

JFY

Number of entries in BioLiP:

Chemical formula:

C11 H17 N O2 S

InChI:

InChI=1S/C11H17NO2S/c1-4-9(2)10-5-7-11(8-6-10)12-15(3,13)14/h5-9,12H,4H2,1-3H3/t9-/m0/s1

InChIKey:

VJWRIEFAIWFTHG-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](C)c1ccc(N[S](C)(=O)=O)cc1
ACDLabs 12.01	c1c(C(CC)C)ccc(c1)NS(C)(=O)=O
OpenEye OEToolkits 2.0.6	CCC(C)c1ccc(cc1)NS(=O)(=O)C
CACTVS 3.385	CC[C@H](C)c1ccc(N[S](C)(=O)=O)cc1
OpenEye OEToolkits 2.0.6	CC[C@H](C)c1ccc(cc1)NS(=O)(=O)C

Name:

N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide

ZINC:

ZINC000000029515

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).