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- ChemComp-ZY1: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZY1
NameName: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide

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Chemical information

Composition
Formula: C32H38N4O5S / Number of atoms: 80 / Formula weight: 590.733 / Formal charge: 0
Others

2wf1

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZY1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WF1
History
Create componentApr 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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(c2cc3c1n(cc(c1c2)CC)CCS(=O)(=O)N3C)NC(Cc4ccccc4)C(O)CNCc5cccc(OC)c5
CACTVS 3.352CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC)c5
OpenEye OEToolkits 1.6.1CCc1cn2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)OC)O

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SMILES CANONICAL

CACTVS 3.352CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5
OpenEye OEToolkits 1.6.1CCc1cn2c3c1cc(cc3[N@](S(=O)(=O)CC2)C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O

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InChI

InChI 1.03InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/t28-,30+/m0/s1

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InChIKey

InChI 1.03MNGUVHPNHVMEDL-MFMCTBQISA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide

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PDB entries

Showing all 1 items

PDB-2wf1:
Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl(methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4- dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9-carboxamide 2,2- dioxide

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