BioLiP

PDB

BioLiP

PDB CCD ID:

ITD

Number of entries in BioLiP:

Chemical formula:

C21 H34 N4 S2

InChI:

InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)

InChIKey:

OOSUDWRRWZVFEB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCCC4)C
OpenEye OEToolkits 1.7.0	CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3)/NC4CCCCC4)C
ACDLabs 12.01	N2=C1SC=C(N1CC2(C)C)CS\C(=N/C3CCCCC3)NC4CCCCC4
CACTVS 3.370	CC1(C)CN2C(=CSC2=N1)CSC(NC3CCCCC3)=NC4CCCCC4

Name:

(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate

ChEMBL:

CHEMBL460491

ZINC:

ZINC000049844830

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).