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Yorodumi- ChemComp-29E: (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine -
+Open data
-Basic information
Entry | Database: PDB chemical components / ID: 29E | ||||
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Name | Name: ( Synonyms: Duloxetine Wikipedia | Wikipedia - Duloxetine: |
Duloxetine, sold under the brand name Cymbalta among others, is a medication used to treat major depressive disorder, generalized anxiety disorder, obsessive-compulsive disorder, fibromyalgia, neuropathic pain and central sensitization. It is taken by mouth. Duloxetine is a serotonin–norepinephrine reuptake inhibitor (SNRI)... Comment | medication, inhibitor*YM | |
-Chemical information
Composition | Formula: C18H19NOS / Number of atoms: 40 / Formula weight: 297.415 / Formal charge: 0 | ||||||
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Others | Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 29E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MM6 | ||||||
History |
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External links | UniChem / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / ChemSpider / Wikipedia search / Google search |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Details
-SMILES
ACDLabs 12.01 | CACTVS 3.385 | OpenEye OEToolkits 1.7.6 | |
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-SMILES CANONICAL
CACTVS 3.385 | OpenEye OEToolkits 1.7.6 | |
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-InChI
InChI 1.03 |
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-InChIKey
InChI 1.03 |
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-SYSTEMATIC NAME
ACDLabs 12.01 | (OpenEye OEToolkits 1.7.6 | ( | |
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-PDB entries
Showing all 3 items
PDB-4mm6:
Crystal structure of LeuBAT (delta13 mutant) in complex with (S)-duloxetine
PDB-4mmd:
Crystal structure of LeuBAT (delta6 mutant) in complex with (S)-duloxetine
PDB-6m38:
X-ray structure of a Drosophila dopamine transporter with subsiteB mutations (D121G/S426M) in S-duloxetine bound form