BioLiP

PDB

BioLiP

PDB CCD ID:

NT9

Number of entries in BioLiP:

Chemical formula:

C12 H13 N S

InChI:

InChI=1S/C12H13NS/c1-13-9-10-4-6-11(7-5-10)12-3-2-8-14-12/h2-8,13H,9H2,1H3

InChIKey:

DRDAOZOONYPMPX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNCc1ccc(cc1)c2cccs2
CACTVS 3.385	CNCc1ccc(cc1)c2sccc2

Name:

~{N}-methyl-1-(4-thiophen-2-ylphenyl)methanamine

ZINC:

ZINC000004200648

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).