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- ChemComp-MY9: N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: MY9
NameName: N-{(1S,2S)-1-benzyl-2-hydroxy-2-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl}-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide

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Chemical information

Composition
Formula: C33H40FN5O6S / Number of atoms: 86 / Formula weight: 653.764 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MY9 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 28, 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=C1N(C)C(NC1C(O)C(NC(=O)c3cc(N(C)S(=O)(=O)C)cc(C(=O)NC(c2ccc(F)cc2)C)c3)Cc4ccccc4)(C)C
CACTVS 3.341C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH]3NC(C)(C)N(C)C3=O)N(C)[S](C)(=O)=O)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(C4C(=O)N(C(N4)(C)C)C)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]3NC(C)(C)N(C)C3=O)N(C)[S](C)(=O)=O)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H]([C@H]4C(=O)N(C(N4)(C)C)C)O

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InChI

InChI 1.03InChI=1S/C33H40FN5O6S/c1-20(22-12-14-25(34)15-13-22)35-30(41)23-17-24(19-26(18-23)39(5)46(6,44)45)31(42)36-27(16-21-10-8-7-9-11-21)29(40)28-32(43)38(4)33(2,3)37-28/h7-15,17-20,27-29,37,40H,16H2,1-6H3,(H,35,41)(H,36,42)/t20-,27+,28+,29+/m1/s1

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InChIKey

InChI 1.03YNXGIROKYOHHJW-UFAZYNLISA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S,2S)-1-benzyl-2-hydroxy-2-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl}-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
OpenEye OEToolkits 1.5.0N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxo-imidazolidin-4-yl]propan-2-yl]-5-(methyl-methylsulfonyl-amino)benzene-1,3-dicarboxamide

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PDB-2p8h:
Crystal structure of human beta secretase complexed with inhibitor

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