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- ChemComp-TH4: {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}... -

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Basic information

EntryDatabase: PDB chemical components / ID: TH4
NameName: {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide

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Chemical information

Composition
Formula: C10H9ClN4S / Number of atoms: 25 / Formula weight: 252.723 / Formal charge: 0
Others

3c84

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TH4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C84
History
Create componentFeb 11, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
CACTVS 3.341Clc1ccc(CN2CCSC2=NC#N)cn1
OpenEye OEToolkits 1.5.0c1cc(ncc1CN2CCSC2=NC#N)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1ccc(CN2CCSC2=NC#N)cn1
OpenEye OEToolkits 1.5.0c1cc(ncc1CN\2CCS/C2=N\C#N)Cl

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InChI

InChI 1.03InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-

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InChIKey

InChI 1.03HOKKPVIRMVDYPB-UVTDQMKNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
OpenEye OEToolkits 1.5.0(Z)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide

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PDB entries

Showing all 3 items

PDB-3c84:
Crystal structure of a complex of AChBP from aplysia californica and the neonicotinoid thiacloprid

PDB-3wtj:
Crystal Structure of Lymnaea stagnalis Acetylcholine Binding Protein Complexed with Thiacloprid

PDB-3wtk:
Crystal Structure of Lymnaea stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Thiacloprid

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