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- ChemComp-M73: methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: M73
NameName: methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate

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Chemical information

Composition
Formula: C28H40N2O8S / Number of atoms: 79 / Formula weight: 564.691 / Formal charge: 0
Others

4djp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M73 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DJP
History
Create componentFeb 3, 2012
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=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC(C(=O)OC)C)Cc1ccccc1)c2ccc(OC)cc2
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OC[CH](C)C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2
OpenEye OEToolkits 1.7.6CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCC(C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2)OC

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2
OpenEye OEToolkits 1.7.6CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2)OC

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InChI

InChI 1.03InChI=1S/C28H40N2O8S/c1-6-20(2)17-30(39(34,35)24-14-12-23(36-4)13-15-24)18-26(31)25(16-22-10-8-7-9-11-22)29-28(33)38-19-21(3)27(32)37-5/h7-15,20-21,25-26,31H,6,16-19H2,1-5H3,(H,29,33)/t20-,21-,25-,26+/m0/s1

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InChIKey

InChI 1.03CVWATNIEMLNMNA-KZHJIPFUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate
OpenEye OEToolkits 1.7.6methyl (2S)-3-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-2-methyl-propanoate

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PDB entries

Showing all 1 items

PDB-4djp:
Crystal Structure of wild-type HIV-1 Protease in Complex with MKP73

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