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- ChemComp-PCM: 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CA... -

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Basic information

EntryDatabase: PDB chemical components / ID: PCM
NameName: 1-[N[(phenylmethoxy)carbonyl]-L-leucyl-4-[[N/N-[(phenylmethoxy)carbonyl]-/nl-leucyl]amino]-3-pyrrolidinone/N

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Chemical information

Composition
Formula: C32H42N4O7 / Number of atoms: 85 / Formula weight: 594.698 / Formal charge: 0
Others

1au3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PCM / Model coordinates PDB-ID: 1AU3
History
Create componentJul 8, 1999
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 10.04O=C(N2CC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C2)C(NC(=O)OCc3ccccc3)CC(C)C
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH]2CN(CC2=O)C(=O)[CH](CC(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC1CN(CC1=O)C(=O)C(CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]2CN(CC2=O)C(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27+/m0/s1

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InChIKey

InChI 1.03GXENQLUSOCKXDN-GMQQYTKMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-[(benzyloxy)carbonyl]-N-[(3R)-1-{N-[(benzyloxy)carbonyl]-L-leucyl}-4-oxopyrrolidin-3-yl]-L-leucinamide
OpenEye OEToolkits 1.5.0phenylmethyl N-[(2S)-4-methyl-1-[[(3R)-1-[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]-4-oxo-pyrrolidin-3-yl]amino]-1-oxo-pentan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1au3:
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR

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