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- ChemComp-0EF: N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0EF
NameName: N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide
Synonyms: N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BENZOYL HYDROXYLAMINE

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C22H32N4O6 / Number of atoms: 64 / Formula weight: 448.513 / Formal charge: 0
Others

1scn

BOC

ALA

PRO

APE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0EF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1SCN / Model coordinates details: not provided / Subcomponent: BOC, ALA, PRO, APE
History
Create componentOct 27, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(NC(NC(=O)O)Cc1ccccc1)C2N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC2
CACTVS 3.370C[CH](NC(=O)OC(C)(C)C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)NC(O)=O
OpenEye OEToolkits 1.7.0CC(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.370C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(O)=O
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C22H32N4O6/c1-14(23-21(31)32-22(2,3)4)19(28)26-12-8-11-16(26)18(27)24-17(25-20(29)30)13-15-9-6-5-7-10-15/h5-7,9-10,14,16-17,25H,8,11-13H2,1-4H3,(H,23,31)(H,24,27)(H,29,30)/t14-,16-,17+/m0/s1

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InChIKey

InChI 1.03YLCJIHHAPKJGHH-BHYGNILZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide
OpenEye OEToolkits 1.7.0[(1R)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-2-phenyl-ethyl]carbamic acid

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PDB entries

Showing all 1 items

PDB-1scn:
INACTIVATION OF SUBTILISIN CARLSBERG BY N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BENZOL HYDROXYLAMINE: FORMATION OF COVALENT ENZYME-INHIBITOR LINKAGE IN THE FORM OF A CARBAMATE DERIVATIVE

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