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- ChemComp-MD4: (3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8... -

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Basic information

EntryDatabase: PDB chemical components / ID: MD4
NameName: (3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane

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Chemical information

Composition
Formula: C16H22N5 / Number of atoms: 43 / Formula weight: 284.379 / Formal charge: 1
Others

4wv9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MD4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WV9
History
Create componentNov 5, 2014
Initial releaseApr 22, 2015
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 12.01n1nn(cc1c2ccncc2)C4CC3CCC([N+]3(C)C)C4
CACTVS 3.385C[N+]1(C)[CH]2CC[CH]1CC(C2)n3cc(nn3)c4ccncc4
OpenEye OEToolkits 1.9.2C[N+]1(C2CCC1CC(C2)n3cc(nn3)c4ccncc4)C

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SMILES CANONICAL

CACTVS 3.385C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4ccncc4
OpenEye OEToolkits 1.9.2C[N+]1([C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4ccncc4)C

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InChI

InChI 1.03InChI=1S/C16H22N5/c1-21(2)14-3-4-15(21)10-13(9-14)20-11-16(18-19-20)12-5-7-17-8-6-12/h5-8,11,13-15H,3-4,9-10H2,1-2H3/q+1/t13-,14-,15+

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InChIKey

InChI 1.03IRDLJZVYUZKXLE-QKDCVEJESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane
OpenEye OEToolkits 1.9.2(1R,5S)-8,8-dimethyl-3-(4-pyridin-4-yl-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane

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PDB entries

Showing all 1 items

PDB-4wv9:
Crystal structure of acetylcholine binding protein (AChBP) from Aplysia Californica in complex with click chemistry compound (3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane

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