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- ChemComp-Z80: 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: Z80
NameName: 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine
Synonyms: Chlorpromazine
Commentmedication, antipsychotic*YM

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Chemical information

Composition
Formula: C17H19ClN2S / Number of atoms: 40 / Formula weight: 318.864 / Formal charge: 0
Others

3lk0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z80 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LK0
History
Create componentFeb 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsOct 5, 2022
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

CACTVS 3.352CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13
OpenEye OEToolkits 1.7.0CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.352CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13
OpenEye OEToolkits 1.7.0CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3

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InChIKey

InChI 1.03ZPEIMTDSQAKGNT-UHFFFAOYSA-N

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PDB entries

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