BioLiP

PDB

BioLiP

PDB CCD ID:

A1AXB

Number of entries in BioLiP:

Chemical formula:

C8 H9 Cl N2 O S

InChI:

InChI=1S/C8H9ClN2OS/c1-12-7-3-2-5(9)4-6(7)11-8(10)13/h2-4H,1H3,(H3,10,11,13)

InChIKey:

SEMNHAXMORNHNR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1NC(=S)N)Cl
ACDLabs 12.01 CACTVS 3.385	COc1ccc(Cl)cc1NC(N)=S

Name:

N-(5-chloro-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).