BioLiP

PDB

BioLiP

PDB CCD ID:

VY8

Number of entries in BioLiP:

Chemical formula:

C12 H19 N3 O S

InChI:

InChI=1S/C12H19N3OS/c1-15(2)9-8-13-12(17)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H2,13,14,17)

InChIKey:

WGGARZSAXKSVFS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)CCNC(=S)Nc1ccccc1OC
CACTVS 3.385	COc1ccccc1NC(=S)NCCN(C)C

Name:

1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)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).