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- ChemComp-I21: 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: I21
NameName: 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile

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Chemical information

Composition
Formula: C34H27N3O3 / Number of atoms: 67 / Formula weight: 525.596 / Formal charge: 0
Others

2qzk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I21 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QZK
History
Create componentAug 24, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04N#Cc5ccccc5c3cc4C(=O)N=C(c1ccccc1)C=Cc2cccc(c2)CC(N)(C(=O)OCc(c3)c4)C
CACTVS 3.341C[C]1(N)Cc2cccc(C=CC(=NC(=O)c3cc(COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2
OpenEye OEToolkits 1.5.0CC1(Cc2cccc(c2)C=CC(=NC(=O)c3cc(cc(c3)c4ccccc4C#N)COC1=O)c5ccccc5)N

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SMILES CANONICAL

CACTVS 3.341C[C@@]1(N)Cc2cccc(\C=C/C(=NC(=O)c3cc(COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2
OpenEye OEToolkits 1.5.0C[C@]1(Cc2cccc(c2)C=CC(=NC(=O)c3cc(cc(c3)c4ccccc4C#N)COC1=O)c5ccccc5)N

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InChI

InChI 1.03InChI=1S/C34H27N3O3/c1-34(36)20-24-9-7-8-23(16-24)14-15-31(26-10-3-2-4-11-26)37-32(38)29-18-25(22-40-33(34)39)17-28(19-29)30-13-6-5-12-27(30)21-35/h2-19H,20,22,36H2,1H3/t34-/m1/s1

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InChIKey

InChI 1.03GWSQLGYWQZHSHS-UUWRZZSWSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(5R,12Z,14E)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile

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PDB entries

Showing all 1 items

PDB-2qzk:
Crystal structure of human Beta Secretase complexed with I21

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