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- ChemComp-ALE: L-EPINEPHRINE -

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Basic information

EntryDatabase: PDB chemical components / ID: ALE
NameName: L-epinephrine / Synonyms: ADRENALINE

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Chemical information

Composition
Formula: C9H13NO3 / Number of atoms: 26 / Formula weight: 183.204 / Formal charge: 0
Others

4a7u

Type: non-polymer / PDB classification: HETAIN / Three letter code: ALE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A7U
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationNov 19, 2012
Other modificationApr 14, 2014
Other modificationJul 25, 2018
Modify synonymsMar 1, 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 12.01Oc1ccc(cc1O)C(O)CNC
CACTVS 3.370CNC[CH](O)c1ccc(O)c(O)c1
OpenEye OEToolkits 1.7.6CNCC(c1ccc(c(c1)O)O)O

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SMILES CANONICAL

CACTVS 3.370CNC[C@H](O)c1ccc(O)c(O)c1
OpenEye OEToolkits 1.7.6CNC[C@@H](c1ccc(c(c1)O)O)O

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InChI

InChI 1.03InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

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InChIKey

InChI 1.03UCTWMZQNUQWSLP-VIFPVBQESA-N

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