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- ChemComp-5HA: N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METH... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5HA
NameName: N-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide

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Chemical information

Composition
Formula: C31H38N4O5S / Number of atoms: 79 / Formula weight: 578.722 / Formal charge: 0
Others

2b8l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5HA / Model coordinates PDB-ID: 2B8L
History
Create componentOct 13, 2005
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=S(=O)(N(c2cc(cc(C(=O)NC(c1ccccc1)C)c2)C(=O)NC(C(O)CNC3CC3)Cc4ccccc4)C)C
CACTVS 3.341C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC3CC3)N(C)[S](C)(=O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0CC(c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(CNC4CC4)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)CNC3CC3)N(C)[S](C)(=O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC4CC4)O

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InChI

InChI 1.03InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1

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InChIKey

InChI 1.03VPNIQGRFZCTBEZ-SPTGULJVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
OpenEye OEToolkits 1.5.0N'-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-butan-2-yl]-5-(methyl-methylsulfonyl-amino)-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

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PDB entries

Showing all 3 items

PDB-2b8l:
Crystal structure of human beta secretase complexed with inhibitor

PDB-3tpp:
Crystal structure of BACE1 complexed with an inhibitor

PDB-3tpr:
Crystal structure of BACE1 complexed with an inhibitor

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