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- ChemComp-3BN: 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3BN
NameName: 3-benzoyl-N-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]benzamide

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Chemical information

Composition
Formula: C29H33N3O5S / Number of atoms: 71 / Formula weight: 535.654 / Formal charge: 0
Others

2b8v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3BN / Model coordinates PDB-ID: 2B8V
History
Create componentOct 12, 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(C(=O)c1ccccc1)cc(c2)C(=O)NC(C(O)CNC3CC3)Cc4ccccc4)C)C
CACTVS 3.341CN(c1cc(cc(c1)C(=O)c2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CNC4CC4)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CN(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)C(CNC3CC3)O)C(=O)c4ccccc4)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.341CN(c1cc(cc(c1)C(=O)c2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4CC4)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CN(c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](CNC3CC3)O)C(=O)c4ccccc4)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C29H33N3O5S/c1-32(38(2,36)37)25-17-22(28(34)21-11-7-4-8-12-21)16-23(18-25)29(35)31-26(15-20-9-5-3-6-10-20)27(33)19-30-24-13-14-24/h3-12,16-18,24,26-27,30,33H,13-15,19H2,1-2H3,(H,31,35)/t26-,27+/m0/s1

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InChIKey

InChI 1.03WCVRLSCSQDAERN-RRPNLBNLSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2b8v:
Crystal structure of human Beta-secretase complexed with L-L000430,469

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