BioLiP

PDB

BioLiP

PDB CCD ID:

RB7

Number of entries in BioLiP:

Chemical formula:

C11 H16 Br N O2 S

InChI:

InChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3

InChIKey:

ODRAFWBQWMPBEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1Br)CNCCS(=O)(=O)C
CACTVS 3.385	Cc1cc(CNCC[S](C)(=O)=O)ccc1Br
ACDLabs 12.01	c1cc(Br)c(cc1CNCCS(C)(=O)=O)C

Name:

N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine

ZINC:

ZINC000073852589

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).