BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKY

Number of entries in BioLiP:

Chemical formula:

C18 H15 Br N2 O3 S2

InChI:

InChI=1S/C18H15BrN2O3S2/c1-26(23,24)21-16-9-14(19)8-15(10-16)20-18(22)17-7-13(11-25-17)12-5-3-2-4-6-12/h2-11,21H,1H3,(H,20,22)

InChIKey:

DNWYPUHSLKVZGL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)Nc1cc(Br)cc(NC(=O)c2scc(c2)c3ccccc3)c1
OpenEye OEToolkits 3.1.0.0	CS(=O)(=O)Nc1cc(cc(c1)Br)NC(=O)c2cc(cs2)c3ccccc3
ACDLabs 14.52	CS(=O)(=O)Nc1cc(cc(Br)c1)NC(=O)c1cc(cs1)c1ccccc1

Name:

N-[3-bromo-5-(methanesulfonamido)phenyl]-4-phenylthiophene-2-carboxamide

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).