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- ChemComp-MZ9: N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULFONYL][(2S)... -

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Basic information

EntryDatabase: PDB chemical components / ID: MZ9
NameName: N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]-4-oxohexanamide

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Chemical information

Composition
Formula: C28H40N2O6S / Number of atoms: 77 / Formula weight: 532.692 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MZ9 / Ideal coordinates details: Corina
History
Create componentJul 12, 2007
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(CC)CCC(=O)NC(Cc1ccccc1)C(O)CN(S(=O)(=O)c2ccc(OC)cc2)CC(C)CC
CACTVS 3.341CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(OC)cc2
OpenEye OEToolkits 1.5.0CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)CCC(=O)CC)O)S(=O)(=O)c2ccc(cc2)OC

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(OC)cc2
OpenEye OEToolkits 1.5.0CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)O)S(=O)(=O)c2ccc(cc2)OC

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InChI

InChI 1.03InChI=1S/C28H40N2O6S/c1-5-21(3)19-30(37(34,35)25-15-13-24(36-4)14-16-25)20-27(32)26(18-22-10-8-7-9-11-22)29-28(33)17-12-23(31)6-2/h7-11,13-16,21,26-27,32H,5-6,12,17-20H2,1-4H3,(H,29,33)/t21-,26-,27+/m0/s1

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InChIKey

InChI 1.03JJMPZKDTRWEIEO-NJTBCWBZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]-4-oxohexanamide
OpenEye OEToolkits 1.5.0N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenyl-butan-2-yl]-4-oxo-hexanamide

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PDB-2qi7:
Crystal structure of protease inhibitor, MIT-2-AD86 in complex with wild type HIV-1 protease

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