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- ChemComp-A0U: ~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: A0U
NameName: ~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate

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Chemical information

Composition
Formula: C16H24N4O3 / Number of atoms: 47 / Formula weight: 320.387 / Formal charge: 0
Others

7qbm

Type: non-polymer / PDB classification: HETAIN / Three letter code: A0U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QBM
History
Create componentNov 23, 2021
Initial releaseJan 26, 2022
Modify descriptorAug 22, 2022
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

CACTVS 3.385CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NN(CC(=O)N(C)Cc1ccccc1)C=N

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N
OpenEye OEToolkits 2.0.7[H]/N=C/N(CC(=O)N(C)Cc1ccccc1)NC(=O)OC(C)(C)C

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InChI

InChI 1.06InChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9,12,17H,10-11H2,1-4H3,(H,18,22)/b17-12+

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InChIKey

InChI 1.06NNHMMRHKBKUPKO-SFQUDFHCSA-N

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PDB entries

Showing all 2 items

PDB-7qbl:
Structure of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602

PDB-7qbm:
Structure of the activation intermediate of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602

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