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- ChemComp-ZY2: N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZY2
NameName: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-8-ethyl-1-methyl-3,4,7,8-tetrahydro-1H,6H-[1,2,5]thiadiazepino[5,4,3-de]quinoxaline-10-carboxamide 2,2-dioxide

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Chemical information

Composition
Formula: C32H41N5O5S / Number of atoms: 84 / Formula weight: 607.763 / Formal charge: 0
Others

2wf2

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZY2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WF2
History
Create componentApr 2, 2009
Modify aromatic flagJun 4, 2011
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=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)c5cc4c3c(N(CCN3CCS(=O)(=O)N4C)CC)c5
CACTVS 3.352CCN1CCN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC)c5
OpenEye OEToolkits 1.6.1CCN1CCN2CCS(=O)(=O)N(c3c2c1cc(c3)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)OC)O)C

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SMILES CANONICAL

CACTVS 3.352CCN1CCN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5
OpenEye OEToolkits 1.6.1CCN1CCN2CCS(=O)(=O)[N@](c3c2c1cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O)C

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InChI

InChI 1.03InChI=1S/C32H41N5O5S/c1-4-36-13-14-37-15-16-43(40,41)35(2)28-19-25(20-29(36)31(28)37)32(39)34-27(18-23-9-6-5-7-10-23)30(38)22-33-21-24-11-8-12-26(17-24)42-3/h5-12,17,19-20,27,30,33,38H,4,13-16,18,21-22H2,1-3H3,(H,34,39)/t27-,30+/m0/s1

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InChIKey

InChI 1.03UKAHVQYVCSVAKY-BHBYDHKZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-8-ethyl-1-methyl-3,4,7,8-tetrahydro-1H,6H-[1,2,5]thiadiazepino[5,4,3-de]quinoxaline-10-carboxamide 2,2-dioxide

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PDB entries

Showing all 1 items

PDB-2wf2:
Human BACE-1 in complex with 8-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4,7, 8-tetrahydro-1H,6H-(1,2,5)thiadiazepino(5,4,3-de)quinoxaline-10- carboxamide 2,2-dioxide

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