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- ChemComp-WND: 2-methyl-1-[(oxan-4-yl)amino]propan-2-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: WND
NameName: 2-methyl-1-[(oxan-4-yl)amino]propan-2-ol

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Chemical information

Composition
Formula: C9H19NO2 / Number of atoms: 31 / Formula weight: 173.253 / Formal charge: 0
Others

5rwv

Type: non-polymer / PDB classification: HETAIN / Three letter code: WND / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RWV
History
Create componentOct 30, 2020
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / ZINC / 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(C)(CNC1CCOCC1)O
CACTVS 3.385CC(C)(O)CNC1CCOCC1
OpenEye OEToolkits 2.0.7CC(C)(CNC1CCOCC1)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)CNC1CCOCC1
OpenEye OEToolkits 2.0.7CC(C)(CNC1CCOCC1)O

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InChI

InChI 1.03InChI=1S/C9H19NO2/c1-9(2,11)7-10-8-3-5-12-6-4-8/h8,10-11H,3-7H2,1-2H3

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InChIKey

InChI 1.03JRCNNLWYWYAKEO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methyl-1-[(oxan-4-yl)amino]propan-2-ol
OpenEye OEToolkits 2.0.72-methyl-1-(oxan-4-ylamino)propan-2-ol

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PDB entries

Showing all 1 items

PDB-5rwv:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1103351268

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