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- ChemComp-ZY3: N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZY3
NameName: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-6-(ethylamino)-1-methyl-1,3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide

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Chemical information

Composition
Formula: C31H40N4O5S / Number of atoms: 81 / Formula weight: 580.738 / Formal charge: 0
Others

2wf3

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZY3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WF3
History
Create componentApr 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(c1cc2c(c(NCC)c1)CCCS(=O)(=O)N2C)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4
CACTVS 3.352CCNc1cc(cc2N(C)[S](=O)(=O)CCCc12)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(OC)c4
OpenEye OEToolkits 1.6.1CCNc1cc(cc2c1CCCS(=O)(=O)N2C)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O

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SMILES CANONICAL

CACTVS 3.352CCNc1cc(cc2N(C)[S](=O)(=O)CCCc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(OC)c4
OpenEye OEToolkits 1.6.1CCNc1cc(cc2c1CCCS(=O)(=O)N2C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O

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InChI

InChI 1.03InChI=1S/C31H40N4O5S/c1-4-33-27-18-24(19-29-26(27)14-9-15-41(38,39)35(29)2)31(37)34-28(17-22-10-6-5-7-11-22)30(36)21-32-20-23-12-8-13-25(16-23)40-3/h5-8,10-13,16,18-19,28,30,32-33,36H,4,9,14-15,17,20-21H2,1-3H3,(H,34,37)/t28-,30+/m0/s1

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InChIKey

InChI 1.03JAQQVYMOVUUAHB-MFMCTBQISA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-6-(ethylamino)-1-methyl-1,3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide
OpenEye OEToolkits 1.6.16-ethylamino-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenyl-butan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-benzo[c][1,2]thiazepine-8-carboxamide

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PDB entries

Showing all 1 items

PDB-2wf3:
Human BACE-1 in complex with 6-(ethylamino)-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-1, 3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide

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