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- ChemComp-IM4: (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine -

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Basic information

EntryDatabase: PDB chemical components / ID: IM4
NameName: (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine
Synonyms: imidacloprid

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Chemical information

Composition
Formula: C9H10ClN5O2 / Number of atoms: 27 / Formula weight: 255.661 / Formal charge: 0
Others

3c79

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IM4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C79
History
Create componentFeb 11, 2008
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / 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 10.04[O-][N+](=O)/N=C1\NCCN1Cc2cnc(Cl)cc2
CACTVS 3.341[O-][N+](=O)N=C1NCCN1Cc2ccc(Cl)nc2
OpenEye OEToolkits 1.5.0c1cc(ncc1CN2CCNC2=N[N+](=O)[O-])Cl

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SMILES CANONICAL

CACTVS 3.341[O-][N+](=O)\N=C\1NCCN\1Cc2ccc(Cl)nc2
OpenEye OEToolkits 1.5.0c1cc(ncc1CN\2CCN/C2=N\[N+](=O)[O-])Cl

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InChI

InChI 1.03InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

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InChIKey

InChI 1.03YWTYJOPNNQFBPC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine
OpenEye OEToolkits 1.5.0(NE)-N-[1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-ylidene]nitramide

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PDB entries

Showing all 3 items

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

PDB-3c79:
Crystal structure of Aplysia californica AChBP in complex with the neonicotinoid imidacloprid

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

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