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- ChemComp-A2Y: (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: A2Y
NameName: (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium

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Chemical information

Composition
Formula: C18H23N2OS / Number of atoms: 45 / Formula weight: 315.453 / Formal charge: 1
Others

2ly0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A2Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2LY0
History
Create componentSep 11, 2012
Initial releaseJan 4, 2013
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 12.01n2oc(c1sccc1)cc2C[NH2+]C45CC3CC(CC(C3)C4)C5
CACTVS 3.370C([NH2+]C12CC3CC(CC(C3)C1)C2)c4cc(on4)c5sccc5
OpenEye OEToolkits 1.7.6c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(C5)C4

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SMILES CANONICAL

CACTVS 3.370C([NH2+]C12CC3CC(CC(C3)C1)C2)c4cc(on4)c5sccc5
OpenEye OEToolkits 1.7.6c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(C5)C4

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InChI

InChI 1.03InChI=1S/C18H22N2OS/c1-2-17(22-3-1)16-7-15(20-21-16)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2/p+1/t12-,13+,14-,18-

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InChIKey

InChI 1.03PBZWFIHUWUZQDJ-WXZYKRPKSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium
OpenEye OEToolkits 1.7.61-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium

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PDB entries

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PDB-2ly0:
Solution NMR structure of the influenza A virus S31N mutant (19-49) in presence of drug M2WJ332

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