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- ChemComp-GOV: (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: GOV
NameName: (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol

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Chemical information

Composition
Formula: C11H15NO3 / Number of atoms: 30 / Formula weight: 209.242 / Formal charge: 0
Others

5qhj

Type: non-polymer / PDB classification: HETAIN / Three letter code: GOV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QHJ
History
Create componentMay 31, 2018
Initial releaseDec 19, 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

ACDLabs 12.01CC(O)CNCc1ccc2OCOc2c1
CACTVS 3.385C[CH](O)CNCc1ccc2OCOc2c1
OpenEye OEToolkits 2.0.7CC(CNCc1ccc2c(c1)OCO2)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)CNCc1ccc2OCOc2c1
OpenEye OEToolkits 2.0.7C[C@@H](CNCc1ccc2c(c1)OCO2)O

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InChI

InChI 1.03InChI=1S/C11H15NO3/c1-8(13)5-12-6-9-2-3-10-11(4-9)15-7-14-10/h2-4,8,12-13H,5-7H2,1H3/t8-/m0/s1

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InChIKey

InChI 1.03VIYPNISBCRFBOV-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol
OpenEye OEToolkits 2.0.7(2~{S})-1-(1,3-benzodioxol-5-ylmethylamino)propan-2-ol

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PDB entries

Showing all 3 items

PDB-5qhj:
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PDB-5s34:
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PDB-5snk:
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