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- ChemComp-0H7: (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol -

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Basic information

EntryDatabase: PDB chemical components / ID: 0H7
NameName: (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol

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Chemical information

Composition
Formula: C16H17Cl2NOS2 / Number of atoms: 39 / Formula weight: 374.348 / Formal charge: 0
Others

4da5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0H7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DA5
History
Create componentJan 18, 2012
Initial releaseApr 17, 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 12.01Clc1sc(cc1)C(O)(c2sc(Cl)cc2)C4C3CCN(CC3)C4
CACTVS 3.370OC([CH]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
OpenEye OEToolkits 1.7.6c1cc(sc1C(c2ccc(s2)Cl)(C3CN4CCC3CC4)O)Cl

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SMILES CANONICAL

CACTVS 3.370OC([C@H]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
OpenEye OEToolkits 1.7.6c1cc(sc1C(c2ccc(s2)Cl)([C@H]3CN4CCC3CC4)O)Cl

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InChI

InChI 1.03InChI=1S/C16H17Cl2NOS2/c17-14-3-1-12(21-14)16(20,13-2-4-15(18)22-13)11-9-19-7-5-10(11)6-8-19/h1-4,10-11,20H,5-9H2/t11-/m0/s1

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InChIKey

InChI 1.03ZDHSJVXBNDEQSR-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
OpenEye OEToolkits 1.7.6[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-bis(5-chloranylthiophen-2-yl)methanol

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PDB entries

Showing all 1 items

PDB-4da5:
Choline Kinase alpha acts through a double-displacement kinetic mechanism involving enzyme isomerisation, as determined through enzyme and inhibitor kinetics and structural biology

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