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- ChemComp-K60: 5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)a... -

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Basic information

EntryDatabase: PDB chemical components / ID: K60
NameName: 5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr
Synonyms: (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(trifluoro

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Chemical information

Composition
Formula: C32H34F3N3O8S / Number of atoms: 81 / Formula weight: 677.688 / Formal charge: 0
Others

3gi4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K60 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GI4
History
Create componentMar 6, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04FC(F)(F)c1cc(ccc1)N5C(=O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4OCOc4c3)C5
CACTVS 3.341CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)[S](=O)(=O)c4ccc5OCOc5c4
OpenEye OEToolkits 1.5.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)OCO5

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SMILES CANONICAL

CACTVS 3.341CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)[S](=O)(=O)c4ccc5OCOc5c4
OpenEye OEToolkits 1.5.0CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)OCO5

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InChI

InChI 1.03InChI=1S/C32H34F3N3O8S/c1-20(2)16-37(47(42,43)24-11-12-27-28(15-24)45-19-44-27)17-26(39)25(13-21-7-4-3-5-8-21)36-30(40)29-18-38(31(41)46-29)23-10-6-9-22(14-23)32(33,34)35/h3-12,14-15,20,25-26,29,39H,13,16-19H2,1-2H3,(H,36,40)/t25-,26+,29-/m0/s1

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InChIKey

InChI 1.03IAINWMUGEQGIGE-HFASVGIHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
OpenEye OEToolkits 1.5.0(5S)-N-[(2S,3R)-4-(1,3-benzodioxol-5-ylsulfonyl-(2-methylpropyl)amino)-3-hydroxy-1-phenyl-butan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide

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PDB entries

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PDB-3gi4:
Crystal structure of protease inhibitor, KB60 in complex with wild type HIV-1 protease

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