BioLiP

PDB

BioLiP

PDB CCD ID:

A1ENR

Number of entries in BioLiP:

Chemical formula:

C19 H22 Br N O S

InChI:

InChI=1S/C19H22BrNOS/c1-3-14(2)16-6-10-18(11-7-16)21-19(22)13-23-12-15-4-8-17(20)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)/t14-/m0/s1

InChIKey:

QKUYZJOTWYRWNF-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](C)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1
CACTVS 3.385	CC[C@H](C)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1
OpenEye OEToolkits 2.0.7	CCC(C)c1ccc(cc1)NC(=O)CSCc2ccc(cc2)Br
OpenEye OEToolkits 2.0.7	CC[C@H](C)c1ccc(cc1)NC(=O)CSCc2ccc(cc2)Br

Name:

2-[(4-bromophenyl)methylsulfanyl]-~{N}-[4-[(2~{S})-butan-2-yl]phenyl]ethanamide

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).