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- ChemComp-0N1: (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0N1
NameName: (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione

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Chemical information

Composition
Formula: C34H41N3O4 / Number of atoms: 82 / Formula weight: 555.707 / Formal charge: 0
Others

4dpi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0N1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DPI
History
Create componentMar 9, 2012
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 12.01O=C2c4cc(C(=O)NC(COCC=CCC(c1ccccc1)N2)C(O)CNCc3cccc(c3)C(C)C)cc(c4)C
CACTVS 3.370CC(C)c1cccc(CNC[CH](O)[CH]2COCC=CC[CH](NC(=O)c3cc(C)cc(c3)C(=O)N2)c4ccccc4)c1
OpenEye OEToolkits 1.7.6Cc1cc2cc(c1)C(=O)NC(COCC=CCC(NC2=O)c3ccccc3)C(CNCc4cccc(c4)C(C)C)O

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SMILES CANONICAL

CACTVS 3.370CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/C[C@@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c4ccccc4)c1
OpenEye OEToolkits 1.7.6Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/C[C@@H](NC2=O)c3ccccc3)[C@@H](CNCc4cccc(c4)C(C)C)O

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InChI

InChI 1.03InChI=1S/C34H41N3O4/c1-23(2)27-13-9-10-25(18-27)20-35-21-32(38)31-22-41-15-8-7-14-30(26-11-5-4-6-12-26)36-33(39)28-16-24(3)17-29(19-28)34(40)37-31/h4-13,16-19,23,30-32,35,38H,14-15,20-22H2,1-3H3,(H,36,39)(H,37,40)/b8-7+/t30-,31+,32-/m1/s1

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InChIKey

InChI 1.03BEGCWPHKTGGGNN-HOQOQLLYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
OpenEye OEToolkits 1.7.6(4R,6E,11S)-16-methyl-11-[(1R)-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-4-phenyl-9-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),6,14,16-tetraene-2,13-dione

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PDB entries

Showing all 1 items

PDB-4dpi:
BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512

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