BioLiP

PDB

BioLiP

PDB CCD ID:

A1CU2

Number of entries in BioLiP:

Chemical formula:

C8 H10 N2 S

InChI:

InChI=1S/C8H10N2S/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11)

InChIKey:

MCWZNJNWGQPUGL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52 CACTVS 3.385	CN(C(N)=S)c1ccccc1
OpenEye OEToolkits 3.1.0.0	CN(c1ccccc1)C(=S)N

Name:

N-methyl-N-phenylthiourea

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).