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- ChemComp-3E5: N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylpheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3E5
NameName: N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C35H52N4O6 / Number of atoms: 97 / Formula weight: 624.811 / Formal charge: 0
Others

4r02

PHQ

LEU

LEU

3E3

Type: peptide-like / PDB classification: HETAIN / Three letter code: 300000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R02 / Subcomponent: PHQ, LEU, LEU, 3E3
History
Create componentAug 5, 2014
Initial releaseAug 13, 2014
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(Nc1ccc(cc1C)C)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C)CC(C)C
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)Nc2ccc(C)cc2C
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C)NC(=O)C(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)Nc2ccc(C)cc2C
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C)NC(=O)[C@H]([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C35H52N4O6/c1-21(2)16-28(31(40)34(43)36-27-15-14-24(7)19-25(27)8)37-32(41)29(17-22(3)4)38-33(42)30(18-23(5)6)39-35(44)45-20-26-12-10-9-11-13-26/h9-15,19,21-23,28-31,40H,16-18,20H2,1-8H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t28-,29-,30-,31-/m0/s1

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InChIKey

InChI 1.03XNTRDXDHYHIHKK-ORYMTKCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide
OpenEye OEToolkits 1.7.6(phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2,4-dimethylphenyl)amino]-5-methyl-2-oxidanyl-1-oxidanylidene-hexan-3-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4r02:
yCP in complex with BSc4999 (alpha-Keto Phenylamide)

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