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- ChemComp-CT4: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CT4
NameName: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine

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Chemical information

Composition
Formula: C6H8ClN5O2S / Number of atoms: 23 / Formula weight: 249.678 / Formal charge: 0
Others

2zjv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CT4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZJV
History
Create componentMar 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / NMRShiftDB / 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 10.04Clc1ncc(s1)CN/C(=N/[N+]([O-])=O)NC
CACTVS 3.341CNC(NCc1sc(Cl)nc1)=N[N+]([O-])=O
OpenEye OEToolkits 1.5.0CNC(=N[N+](=O)[O-])NCc1cnc(s1)Cl

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SMILES CANONICAL

CACTVS 3.341CNC(/NCc1sc(Cl)nc1)=N\[N+]([O-])=O
OpenEye OEToolkits 1.5.0CN/C(=N\[N+](=O)[O-])/NCc1cnc(s1)Cl

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InChI

InChI 1.03InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)

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InChIKey

InChI 1.03PGOOBECODWQEAB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
OpenEye OEToolkits 1.5.01-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitro-guanidine

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PDB entries

Showing all 2 items

PDB-2zjv:
Crystal Structure of Lymnaea stagnalis Acetylcholine Binding Protein (Ls-AChBP) Complexed with Clothianidin

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

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