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- ChemComp-MK5: 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyp... -

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Basic information

EntryDatabase: PDB chemical components / ID: MK5
NameName: 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate

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Chemical information

Composition
Formula: C27H37Cl2N3O7S / Number of atoms: 77 / Formula weight: 618.57 / Formal charge: 0
Others

4djo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MK5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DJO
History
Create componentFeb 3, 2012
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=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCCNC(=O)C(Cl)Cl)Cc1ccccc1)c2ccc(OC)cc2
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc2
OpenEye OEToolkits 1.7.6CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)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)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc2
OpenEye OEToolkits 1.7.6CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2)OC

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InChI

InChI 1.03InChI=1S/C27H37Cl2N3O7S/c1-4-19(2)17-32(40(36,37)22-12-10-21(38-3)11-13-22)18-24(33)23(16-20-8-6-5-7-9-20)31-27(35)39-15-14-30-26(34)25(28)29/h5-13,19,23-25,33H,4,14-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,23-,24+/m0/s1

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InChIKey

InChI 1.03JJONTVSMJKRGJO-WDJPJFJCSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
OpenEye OEToolkits 1.7.62-[2,2-bis(chloranyl)ethanoylamino]ethyl N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4djo:
Crystal Structure of wild-type HIV-1 Protease in Complex with MKP56

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