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ALE : Summary
Code
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ALE
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One-letter code
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X
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Molecule name
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L-EPINEPHRINE
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Synonyms
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ADRENALINE
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Systematic names
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Formula
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C9 H13 N O3
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Formal charge
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0
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Molecular weight
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183.204 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Oc1ccc(cc1O)C(O)CNC |
SMILES
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CACTVS |
3.370 |
CNC[CH](O)c1ccc(O)c(O)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CNCC(c1ccc(c(c1)O)O)O |
Canonical SMILES
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CACTVS |
3.370 |
CNC[C@H](O)c1ccc(O)c(O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CNC[C@@H](c1ccc(c(c1)O)O)O |
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IUPAC InChI | InChI=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 |
IUPAC InChI key | UCTWMZQNUQWSLP-VIFPVBQESA-N |
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wwPDB Information |
Atom count
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26 (13 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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