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- ChemComp-8B2: (1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 8B2
NameName: (1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine

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Chemical information

Composition
Formula: C12H18N2O / Number of atoms: 33 / Formula weight: 206.284 / Formal charge: 0
Others

5sbr

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8B2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SBR
History
Create componentSep 14, 2021
Initial releaseSep 22, 2021
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(N)c1ccc(cc1)N1CCOCC1
CACTVS 3.385C[CH](N)c1ccc(cc1)N2CCOCC2
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)N2CCOCC2)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N)c1ccc(cc1)N2CCOCC2
OpenEye OEToolkits 2.0.7C[C@H](c1ccc(cc1)N2CCOCC2)N

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InChI

InChI 1.03InChI=1S/C12H18N2O/c1-10(13)11-2-4-12(5-3-11)14-6-8-15-9-7-14/h2-5,10H,6-9,13H2,1H3/t10-/m1/s1

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InChIKey

InChI 1.03NQOHGGYEBXCWJV-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine
OpenEye OEToolkits 2.0.7(1~{R})-1-(4-morpholin-4-ylphenyl)ethanamine

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PDB entries

Showing all 1 items

PDB-5sbr:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z1259341012

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