BioLiP

PDB

BioLiP

PDB CCD ID:

TQ7

Number of entries in BioLiP:

Chemical formula:

C19 H16 Br N O S

InChI:

InChI=1S/C19H16BrNOS/c1-21(19(22)16-12-13-17(20)23-16)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3

InChIKey:

WORZHUYQQIIZTA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C(c1ccccc1)c2ccccc2)C(=O)c3sc(Br)cc3
ACDLabs 12.01	c3c(Br)sc(C(=O)N(C(c1ccccc1)c2ccccc2)C)c3
OpenEye OEToolkits 2.0.7	CN(C(c1ccccc1)c2ccccc2)C(=O)c3ccc(s3)Br

Name:

5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide

ZINC:

ZINC000036751284

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).