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- ChemComp-MUI: (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: MUI
NameName: (5S)-3-(4-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide

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Chemical information

Composition
Formula: C33H39N3O8S / Number of atoms: 84 / Formula weight: 637.743 / Formal charge: 0
Others

2i0a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MUI / Model coordinates PDB-ID: 2I0A
History
Create componentAug 11, 2006
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=C4OC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CN4c3ccc(C(=O)C)cc3
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CN(C(=O)O3)c4ccc(cc4)C(C)=O
OpenEye OEToolkits 1.5.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4ccc(cc4)C(C)=O
OpenEye OEToolkits 1.5.0CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1

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InChIKey

InChI 1.03BUJKGFQFFGUYEM-YPKYBTACSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5S)-3-(4-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide
OpenEye OEToolkits 1.5.0(5S)-3-(4-ethanoylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

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PDB entries

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PDB-2i0a:
Crystal Structure of KB-19 complexed with wild type HIV-1 protease

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