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- ChemComp-FD6: N-[2-(2-chloranylphenothiazin-10-yl)ethyl]-4-methyl-piperazin-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: FD6
NameName: N-[2-(2-chloranylphenothiazin-10-yl)ethyl]-4-methyl-piperazin-1-amine
Synonyms: FD16

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Chemical information

Composition
Formula: C19H23ClN4S / Number of atoms: 48 / Formula weight: 374.931 / Formal charge: 0
Others

5fyx

Type: non-polymer / PDB classification: HETAIN / Three letter code: FD6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FYX
History
Create componentMar 10, 2016
Initial releaseJan 25, 2017
Modify synonymsMar 1, 2021
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

CACTVS 3.385CN1CCN(CC1)NCCN2c3ccccc3Sc4ccc(Cl)cc24
OpenEye OEToolkits 1.7.6CN1CCN(CC1)NCCN2c3ccccc3Sc4c2cc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)NCCN2c3ccccc3Sc4ccc(Cl)cc24
OpenEye OEToolkits 1.7.6CN1CCN(CC1)NCCN2c3ccccc3Sc4c2cc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C19H23ClN4S/c1-22-10-12-23(13-11-22)21-8-9-24-16-4-2-3-5-18(16)25-19-7-6-15(20)14-17(19)24/h2-7,14,21H,8-13H2,1H3

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InChIKey

InChI 1.03FCJWPLVHJGKUHJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5fyx:
Crystal structure of Drosophila NCS-1 bound to penothiazine FD16

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