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

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Basic information

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

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Chemical information

Composition
Formula: C19H23ClN2 / Number of atoms: 45 / Formula weight: 314.852 / Formal charge: 0
Others

2q6h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CXX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Q6H
History
Create componentJun 7, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / 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 10.04Clc1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C
CACTVS 3.341CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13
OpenEye OEToolkits 1.5.0CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.341CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13
OpenEye OEToolkits 1.5.0CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3

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InChIKey

InChI 1.03GDLIGKIOYRNHDA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine
OpenEye OEToolkits 1.5.03-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine

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PDB entries

Showing all 4 items

PDB-2q6h:
Crystal Structure Analysis of LeuT complexed with L-leucine, sodium, and clomipramine

PDB-2qei:
Crystal structure analysis of LeuT complexed with L-alanine, sodium, and clomipramine

PDB-4mma:
Crystal structure of LeuBAT (delta13 mutant) in complex with clomipramine

PDB-6g9i:
Crystal structure of Ebolavirus glycoprotein in complex with clomipramine

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