BioLiP

PDB

BioLiP

PDB CCD ID:

A1ETT

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 S2

InChI:

InChI=1S/C13H18N2S2/c1-14(2)12-7-5-10(16-12)9-11-6-8-13(17-11)15(3)4/h5-8H,9H2,1-4H3

InChIKey:

REVNSEQJHIJNGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(s1)Cc2ccc(s2)N(C)C
CACTVS 3.385	CN(C)c1sc(Cc2sc(cc2)N(C)C)cc1

Name:

5-[[5-(dimethylamino)thiophen-2-yl]methyl]-N,N-dimethyl-thiophen-2-amine

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).