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- ChemComp-TP0: Amitriptyline -

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Basic information

EntryDatabase: PDB chemical components / ID: TP0
NameName: Amitriptyline
Synonyms: 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine

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Chemical information

Composition
Formula: C20H23N / Number of atoms: 44 / Formula weight: 277.403 / Formal charge: 0
Others

3apv

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: TP0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3APV
History
Create componentNov 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 12.01c3cc2c(/C(c1c(cccc1)CC2)=C/CCN(C)C)cc3
CACTVS 3.370CN(C)CCC=C1c2ccccc2CCc3ccccc13
OpenEye OEToolkits 1.7.0CN(C)CCC=C1c2ccccc2CCc3c1cccc3

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SMILES CANONICAL

CACTVS 3.370CN(C)CCC=C1c2ccccc2CCc3ccccc13
OpenEye OEToolkits 1.7.0CN(C)CCC=C1c2ccccc2CCc3c1cccc3

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InChI

InChI 1.03InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

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InChIKey

InChI 1.03KRMDCWKBEZIMAB-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-3apv:
Crystal structure of the A variant of human alpha1-acid glycoprotein and amitriptyline complex

PDB-5ha9:
Crystal structure-based design and disovery of a novel PARP1 antiagonist (BL-PA10) that induces apoptosis and inhibits metastasis in triple negative breast cancer

PDB-8y93:
Structure of NET-Amitriptyline in outward-open state

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