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- ChemComp-P77: 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: P77
NameName: 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
Commentmedication*YM

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Chemical information

Composition
Formula: C20H24ClN3S / Number of atoms: 49 / Formula weight: 373.943 / Formal charge: 0
Others

3m0w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P77 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3M0W
History
Create componentMar 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 12.01Clc2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
CACTVS 3.370CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
OpenEye OEToolkits 1.7.0CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.370CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
OpenEye OEToolkits 1.7.0CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3

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InChIKey

InChI 1.03WIKYUJGCLQQFNW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
OpenEye OEToolkits 1.7.02-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

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PDB entries

Showing all 1 items

PDB-3m0w:
Structure of S100A4 with PCP

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