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- ChemComp-1ZB: N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glycinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 1ZB
NameName: N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glycinamide

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Chemical information

Composition
Formula: C12H14N4O2 / Number of atoms: 32 / Formula weight: 246.265 / Formal charge: 0
Others

2djf

Type: peptide-like / PDB classification: HETAIN / Three letter code: 1ZB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2DJF / Model coordinates details: not provided
History
Create componentMar 11, 2009
Other modificationSep 25, 2010
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 12.01[N-]=[N+]=C\C(=O)C(NC(=O)CN)Cc1ccccc1
CACTVS 3.370NCC(=O)N[CH](Cc1ccccc1)C(=O)C=[N+]=[N-]
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(=O)C=[N+]=[N-])NC(=O)CN

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SMILES CANONICAL

CACTVS 3.370NCC(=O)N[C@@H](Cc1ccccc1)C(=O)C=[N+]=[N-]
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@H](C(=O)C=[N+]=[N-])NC(=O)CN

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InChI

InChI 1.03InChI=1S/C12H14N4O2/c13-7-12(18)16-10(11(17)8-15-14)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2,(H,16,18)/t10-/m0/s1

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InChIKey

InChI 1.03CBOIZHHBFFTMCQ-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]glycinamide
OpenEye OEToolkits 1.7.02-azanyl-N-[(2S)-4-diazo-3-oxo-1-phenyl-butan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-2djf:
Crystal Structure of human dipeptidyl peptidase I (Cathepsin C) in complex with the inhibitor Gly-Phe-CHN2

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