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- ChemComp-BY2: [3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: BY2
NameName: [3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate

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Chemical information

Composition
Formula: C14H22N2O3 / Number of atoms: 41 / Formula weight: 266.336 / Formal charge: 0
Others

6eul
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BY2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EUL
History
Create componentOct 30, 2017
Initial releaseNov 14, 2018
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

CACTVS 3.385CCN(C)C(=O)Oc1ccc(O)c(c1)[CH](C)N(C)C
OpenEye OEToolkits 2.0.6CCN(C)C(=O)Oc1ccc(c(c1)C(C)N(C)C)O

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SMILES CANONICAL

CACTVS 3.385CCN(C)C(=O)Oc1ccc(O)c(c1)[C@@H](C)N(C)C
OpenEye OEToolkits 2.0.6CCN(C)C(=O)Oc1ccc(c(c1)[C@@H](C)N(C)C)O

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InChI

InChI 1.03InChI=1S/C14H22N2O3/c1-6-16(5)14(18)19-11-7-8-13(17)12(9-11)10(2)15(3)4/h7-10,17H,6H2,1-5H3/t10-/m1/s1

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InChIKey

InChI 1.03QLWZODGBJZFYGE-SNVBAGLBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate

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PDB entries

Showing all 1 items

PDB-6eyf:
Butyrylcolinesterase expressed in CHO cells co-crystallised with a rivastigmine analogue

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