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- ChemComp-K54: (5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: K54
NameName: (5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
Synonyms: (5S)-N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[2-(trifluoromethyl)phenyl]oxazolidine-5-carboxamide

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Chemical information

Composition
Formula: C32H33F3N4O6S2 / Number of atoms: 80 / Formula weight: 690.753 / Formal charge: 0
Others

3mxe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K54 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MXE
History
Create componentMay 12, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / PubChem_TPharma / 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 12.01FC(F)(F)c1ccccc1N5C(=O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3)C5
CACTVS 3.370CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3ccccc3C(F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4
OpenEye OEToolkits 1.7.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3ccccc3C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)scn5

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SMILES CANONICAL

CACTVS 3.370CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3C(F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4
OpenEye OEToolkits 1.7.0CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)scn5

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InChI

InChI 1.03InChI=1S/C32H33F3N4O6S2/c1-20(2)16-38(47(43,44)22-12-13-24-29(15-22)46-19-36-24)17-27(40)25(14-21-8-4-3-5-9-21)37-30(41)28-18-39(31(42)45-28)26-11-7-6-10-23(26)32(33,34)35/h3-13,15,19-20,25,27-28,40H,14,16-18H2,1-2H3,(H,37,41)/t25-,27+,28-/m0/s1

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InChIKey

InChI 1.03NMADTNHSJGJGDP-ITHJLQSDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
OpenEye OEToolkits 1.7.0(5S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenyl-butan-2-yl]-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide

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PDB entries

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PDB-3mxe:
Crystal structure of HIV-1 protease inhibitor, KC32 complexed with wild-type protease

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