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- ChemComp-076: (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 076
NameName: (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C31H36N2O5 / Number of atoms: 74 / Formula weight: 516.628 / Formal charge: 0
Others

06Y

VAL

070

Type: PEPTIDE-LIKE / PDB classification: HETAIN / Three letter code: 76 / Ideal coordinates details: Corina / Subcomponent: 06Y, VAL, 070
History
Create componentSep 19, 2011
Modify nameSep 22, 2011
Modify linking typeOct 24, 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 12.01O=C(NC(C(=O)NC(C(O)C2OC2Cc1ccccc1)Cc3ccccc3)C(C)C)COc4ccccc4
CACTVS 3.370CC(C)[CH](NC(=O)COc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH]3O[CH]3Cc4ccccc4
OpenEye OEToolkits 1.7.2CC(C)C(C(=O)NC(Cc1ccccc1)C(C2C(O2)Cc3ccccc3)O)NC(=O)COc4ccccc4

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H]3O[C@@H]3Cc4ccccc4
OpenEye OEToolkits 1.7.2CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]2[C@H](O2)Cc3ccccc3)O)NC(=O)COc4ccccc4

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InChI

InChI 1.03InChI=1S/C31H36N2O5/c1-21(2)28(33-27(34)20-37-24-16-10-5-11-17-24)31(36)32-25(18-22-12-6-3-7-13-22)29(35)30-26(38-30)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35H,18-20H2,1-2H3,(H,32,36)(H,33,34)/t25-,26+,28-,29+,30-/m0/s1

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InChIKey

InChI 1.03ZYLARFCKPNSSDA-OUFDATPMSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,5-anhydro-1,2,6-trideoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino}-1,6-diphenyl-D-galactitol
OpenEye OEToolkits 1.7.2(2S)-3-methyl-N-[(1R,2S)-1-oxidanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-2-yl]-2-(2-phenoxyethanoylamino)butanamide

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PDB entries

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PDB-3tof:
HIV-1 Protease - Epoxydic Inhibitor Complex (pH 6 - Orthorombic Crystal form P212121)

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