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- ChemComp-ZY4: N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)P... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZY4
NameName: N-[(1S)-1-benzyl-2,2-dihydroxy-3-(tetrahydro-2H-pyran-4-ylamino)propyl]-6-ethyl-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-carboxamide 2,2-dioxide

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Chemical information

Composition
Formula: C29H38N4O6S / Number of atoms: 78 / Formula weight: 570.7 / Formal charge: 0
Others

2wf4

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZY4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WF4
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)(O)CNC2CCOCC2)c5cc3n(cc4c3c(N(C)S(=O)(=O)CC4)c5)CC
CACTVS 3.352CCn1cc2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)C(O)(O)CNC5CCOCC5
OpenEye OEToolkits 1.6.1CCn1cc2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4ccccc4)C(CNC5CCOCC5)(O)O

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SMILES CANONICAL

CACTVS 3.352CCn1cc2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)C(O)(O)CNC5CCOCC5
OpenEye OEToolkits 1.6.1CCn1cc2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)N[C@@H](Cc4ccccc4)C(CNC5CCOCC5)(O)O

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InChI

InChI 1.03InChI=1S/C29H38N4O6S/c1-3-33-18-21-11-14-40(37,38)32(2)24-16-22(17-25(33)27(21)24)28(34)31-26(15-20-7-5-4-6-8-20)29(35,36)19-30-23-9-12-39-13-10-23/h4-8,16-18,23,26,30,35-36H,3,9-15,19H2,1-2H3,(H,31,34)/t26-/m0/s1

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InChIKey

InChI 1.03LMEDJLLRHRUTJN-SANMLTNESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-1-benzyl-2,2-dihydroxy-3-(tetrahydro-2H-pyran-4-ylamino)propyl]-6-ethyl-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-carboxamide 2,2-dioxide

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PDB entries

Showing all 1 items

PDB-2wf4:
Human BACE-1 in complex with 6-ethyl-1-methyl-N-((1S)-2-oxo-1-(phenylmethyl)-3-(tetrahydro-2H-pyran-4-ylamino)propyl)-1,3,4,6- tetrahydro(1,2)thiazepino(5,4,3-cd)indole-8-carboxamide 2,2-dioxide

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