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- ChemComp-IXX: 3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: IXX
NameName: 3-(5H-dibenzo[B,F]azepin-5-yl)-N,N-dimethylpropan-1-amine
Synonyms: 5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine;10,11-Dehydroimipramine;Depramine
Commentantidepressant*YM

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Chemical information

Composition
Formula: C19H24N2 / Number of atoms: 45 / Formula weight: 280.407 / Formal charge: 0
Others

2q72

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IXX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Q72
History
Create componentJun 7, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
Modify synonymsSep 28, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 10.04c1cc3c(cc1)CCc2c(cccc2)N3CCCN(C)C
CACTVS 3.341CN(C)CCCN1c2ccccc2CCc3ccccc13
OpenEye OEToolkits 1.5.0CN(C)CCCN1c2ccccc2CCc3c1cccc3

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SMILES CANONICAL

CACTVS 3.341CN(C)CCCN1c2ccccc2CCc3ccccc13
OpenEye OEToolkits 1.5.0CN(C)CCCN1c2ccccc2CCc3c1cccc3

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InChI

InChI 1.03InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3

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InChIKey

InChI 1.03BCGWQEUPMDMJNV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine
OpenEye OEToolkits 1.5.03-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine

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PDB entries

Showing all 3 items

PDB-2q72:
Crystal Structure Analysis of LeuT complexed with L-leucine, sodium, and imipramine

PDB-6g9b:
Crystal structure of Ebolavirus glycoprotein in complex with imipramine

PDB-7lwd:
Cryo-EM structure of the wild-type human serotonin transporter complexed with vilazodone, imipramine and 15B8 Fab

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