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- ChemComp-H06: (E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide -

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Basic information

EntryDatabase: PDB chemical components / ID: H06
NameName: (E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide

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Chemical information

Composition
Formula: C14H13N5O / Number of atoms: 33 / Formula weight: 267.286 / Formal charge: 0
Others

3a81

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H06 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A81
History
Create componentOct 13, 2009
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 11.02O=C(N\N=C\c1ccc(C(=[N@H])N)cc1)c2cccnc2
CACTVS 3.352NC(=N)c1ccc(cc1)C=NNC(=O)c2cccnc2
OpenEye OEToolkits 1.7.0c1cc(cnc1)C(=O)NN=Cc2ccc(cc2)C(=N)N

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SMILES CANONICAL

CACTVS 3.352NC(=N)c1ccc(cc1)/C=N/NC(=O)c2cccnc2
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)/C=N/NC(=O)c2cccnc2)\N

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InChI

InChI 1.03InChI=1S/C14H13N5O/c15-13(16)11-5-3-10(4-6-11)8-18-19-14(20)12-2-1-7-17-9-12/h1-9H,(H3,15,16)(H,19,20)/b18-8+

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InChIKey

InChI 1.03DDBLYJHCQJAIJN-QGMBQPNBSA-N

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SYSTEMATIC NAME

ACDLabs 11.024-{(E)-[2-(pyridin-3-ylcarbonyl)hydrazinylidene]methyl}benzenecarboximidamide
OpenEye OEToolkits 1.6.1N-[(E)-(4-carbamimidoylphenyl)methylideneamino]pyridine-3-carboxamide

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PDB entries

Showing all 5 items

PDB-3a81:
Crystal Structure of Trypsin complexed with (E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide (soaking 8 hours)

PDB-3a83:
Crystal Structure of Trypsin complexed with pre-synthesized (E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide

PDB-3a87:
Crystal Structure of Trypsin complexed with (E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide (soaking 5 minutes)

PDB-3a88:
Crystal Structure of Trypsin complexed with (E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide (soaking 30 minutes)

PDB-3a89:
Crystal Structure of Trypsin complexed with (E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide (soaking 4 hours)

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