BioLiP

PDB

BioLiP

PDB CCD ID:

A1AXV

Number of entries in BioLiP:

Chemical formula:

C8 H10 N2 S

InChI:

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

InChIKey:

JODPVHLKQIOIIW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)NC(=S)N
CACTVS 3.385	Cc1cccc(NC(N)=S)c1
ACDLabs 12.01	S=C(N)Nc1cc(C)ccc1

Name:

N-(3-methylphenyl)thiourea

ChEMBL:

CHEMBL1088657

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).