BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASK

Number of entries in BioLiP:

Chemical formula:

C12 H19 N3 S

InChI:

InChI=1S/C12H19N3S/c1-10-5-4-6-11(9-10)14-12(16)13-7-8-15(2)3/h4-6,9H,7-8H2,1-3H3,(H2,13,14,16)

InChIKey:

UJWWMHIPDGVAFU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCNC(=S)Nc1cccc(C)c1
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)NC(=S)NCCN(C)C
ACDLabs 12.01	S=C(Nc1cc(C)ccc1)NCCN(C)C

Name:

N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)thiourea

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).