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- ChemComp-9Y5: 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9Y5
NameName: 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide

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Chemical information

Composition
Formula: C16H12ClN3O2S / Number of atoms: 35 / Formula weight: 345.803 / Formal charge: 0
Others

5omh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9Y5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OMH
History
Create componentJul 31, 2017
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccccc34
OpenEye OEToolkits 2.0.6Cc1c2c(n(n1)c3cccc(c3)Cl)-c4ccccc4S(=O)(=O)N2

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SMILES CANONICAL

CACTVS 3.385Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccccc34
OpenEye OEToolkits 2.0.6Cc1c2c(n(n1)c3cccc(c3)Cl)-c4ccccc4S(=O)(=O)N2

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InChI

InChI 1.03InChI=1S/C16H12ClN3O2S/c1-10-15-16(20(18-10)12-6-4-5-11(17)9-12)13-7-2-3-8-14(13)23(21,22)19-15/h2-9,19H,1H3

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InChIKey

InChI 1.03PGEMRAFLCFQXOJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5omh:
p38alpha in complex with pyrazolobenzothiazine inhibitor COXH11

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