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- ChemComp-ITD: (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N... -

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Basic information

EntryDatabase: PDB chemical components / ID: ITD
NameName: (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate

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Chemical information

Composition
Formula: C21H34N4S2 / Number of atoms: 61 / Formula weight: 406.651 / Formal charge: 0
Others

3odu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ITD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ODU
History
Create componentOct 8, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370CC1(C)CN2C(=CSC2=N1)CSC(NC3CCCCC3)=NC4CCCCC4
OpenEye OEToolkits 1.7.0CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3)/NC4CCCCC4)C

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03OOSUDWRRWZVFEB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate
OpenEye OEToolkits 1.7.0(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate

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PDB entries

Showing all 4 items

PDB-3odu:
The 2.5 A structure of the CXCR4 chemokine receptor in complex with small molecule antagonist IT1t

PDB-3oe6:
Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in I222 spacegroup

PDB-3oe8:
Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in P1 spacegroup

PDB-3oe9:
Crystal structure of the chemokine CXCR4 receptor in complex with a small molecule antagonist IT1t in P1 spacegroup

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