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BioLiP

PDB CCD ID: ITD
Number of entries in BioLiP: 8
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCCC4)C
OpenEye OEToolkits 1.7.0CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3)/NC4CCCCC4)C
ACDLabs 12.01N2=C1SC=C(N1CC2(C)C)CS\C(=N/C3CCCCC3)NC4CCCCC4
CACTVS 3.370CC1(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, Peter L 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).

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