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- ChemComp-RTZ: 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RTZ
NameName: 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine

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Chemical information

Composition
Formula: C21H26N2S2 / Number of atoms: 51 / Formula weight: 370.575 / Formal charge: 0
Others

3tbg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RTZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TBG
History
Create componentAug 10, 2011
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 12.01S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4)C
CACTVS 3.370CSc1ccc2Sc3ccccc3N(CC[CH]4CCCCN4C)c2c1
OpenEye OEToolkits 1.7.2CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC

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SMILES CANONICAL

CACTVS 3.370CSc1ccc2Sc3ccccc3N(CC[C@H]4CCCCN4C)c2c1
OpenEye OEToolkits 1.7.2C[N@]1CCCC[C@@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC

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InChI

InChI 1.03InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m1/s1

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InChIKey

InChI 1.03KLBQZWRITKRQQV-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.0110-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine
OpenEye OEToolkits 1.7.210-[2-[(1S,2R)-1-methylpiperidin-2-yl]ethyl]-2-methylsulfanyl-phenothiazine

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PDB entries

Showing all 6 items

PDB-3tbg:
Human cytochrome P450 2D6 with two thioridazines bound in active site

PDB-4iaa:
Crystal structure of Ser/Thr kinase Pim1 in complex with thioridazine

PDB-4uhx:
Human aldehyde oxidase in complex with phthalazine and thioridazine

PDB-4wnw:
Human Cytochrome P450 2D6 Thioridazine Complex

PDB-6csb:
V308E mutant of cytochrome P450 2D6 complexed with thioridazine

PDB-6g95:
Crystal structure of Ebolavirus glycoprotein in complex with thioridazine

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