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- ChemComp-SDK: 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SDK
NameName: 1,3-bis[[N-[(phenylmethoxy)carbonyl]-L-leucyl]amino]-2-propanone
Synonyms: SYMMETRIC DIACYLAMINOETHYL KETONE

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Chemical information

Composition
Formula: C31H42N4O7 / Number of atoms: 84 / Formula weight: 582.688 / Formal charge: 0
Others

1au0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SDK / Model coordinates PDB-ID: 1AU0
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(OCc1ccccc1)NC(C(=O)NCC(=O)CNC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NCC(=O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C31H42N4O7/c1-21(2)15-26(34-30(39)41-19-23-11-7-5-8-12-23)28(37)32-17-25(36)18-33-29(38)27(16-22(3)4)35-31(40)42-20-24-13-9-6-10-14-24/h5-14,21-22,26-27H,15-20H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t26-,27-/m0/s1

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InChIKey

InChI 1.03APGQPPIXNOCMOK-SVBPBHIXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name)
OpenEye OEToolkits 1.5.0phenylmethyl N-[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]-2-oxo-propyl]amino]-1-oxo-pentan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1au0:
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC DIACYLAMINOMETHYL KETONE INHIBITOR

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