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- ChemComp-TCO: TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE -

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Basic information

EntryDatabase: PDB chemical components / ID: TCO
NameName: tert-butyl(1S)-1-cyclohexyl-2-oxoethylcarbamate

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Chemical information

Composition
Formula: C13H23NO3 / Number of atoms: 40 / Formula weight: 241.327 / Formal charge: 0
Others

1q6k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TCO / Model coordinates PDB-ID: 1Q6K
History
Create componentAug 29, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / SureChEMBL / 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 10.04O=C(OC(C)(C)C)NC(C=O)C1CCCCC1
CACTVS 3.341CC(C)(C)OC(=O)N[CH](C=O)C1CCCCC1
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NC(C=O)C1CCCCC1

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1

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InChI

InChI 1.03InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1

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InChIKey

InChI 1.03BDSGOSWEKUGHOV-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04tert-butyl [(1S)-1-cyclohexyl-2-oxoethyl]carbamate
OpenEye OEToolkits 1.5.0tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-ethyl]carbamate

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PDB entries

Showing all 1 items

PDB-1q6k:
Cathepsin K complexed with t-butyl(1S)-1-cyclohexyl-2-oxoethylcarbamate

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