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- ChemComp-DBO: N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO]PROPYL}DIB... -

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Basic information

EntryDatabase: PDB chemical components / ID: DBO
NameName: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methylbenzyl)amino]propyl}dibenzo[B,F]oxepine-10-carboxamide

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Chemical information

Composition
Formula: C33H32N2O3 / Number of atoms: 70 / Formula weight: 504.619 / Formal charge: 0
Others

2ewy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DBO / Model coordinates PDB-ID: 2EWY
History
Create componentDec 22, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / GtoPharmacology / Nikkaji / PubChem / 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 10.04O=C(C1=Cc3c(Oc2c1cccc2)cccc3)NC(Cc4ccccc4)C(O)CNCc5cccc(c5)C
CACTVS 3.341Cc1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5ccccc35)c1
OpenEye OEToolkits 1.5.0Cc1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5c3cccc5)O

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SMILES CANONICAL

CACTVS 3.341Cc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5ccccc35)c1
OpenEye OEToolkits 1.5.0Cc1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5c3cccc5)O

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InChI

InChI 1.03InChI=1S/C33H32N2O3/c1-23-10-9-13-25(18-23)21-34-22-30(36)29(19-24-11-3-2-4-12-24)35-33(37)28-20-26-14-5-7-16-31(26)38-32-17-8-6-15-27(28)32/h2-18,20,29-30,34,36H,19,21-22H2,1H3,(H,35,37)/t29-,30+/m0/s1

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InChIKey

InChI 1.03BNWZCXDHHPBQOX-XZWHSSHBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methylbenzyl)amino]propyl}dibenzo[b,f]oxepine-10-carboxamide
OpenEye OEToolkits 1.5.0N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenyl-butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-2ewy:
Crystal structure of human BACE2 in complex with a hydroxyethylenamine transition-state inhibitor

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