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- ChemComp-0PF: 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0PF
NameName: 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide

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Chemical information

Composition
Formula: C20H21N3O2S / Number of atoms: 47 / Formula weight: 367.465 / Formal charge: 0
Others

4ebw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0PF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EBW
History
Create componentApr 5, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=S2(=O)c1cnn(c1c4c(N2C)ccc(c3ccc(cc3)CC)c4)CC
CACTVS 3.370CCn1ncc2c1c3cc(ccc3N(C)[S]2(=O)=O)c4ccc(CC)cc4
OpenEye OEToolkits 1.7.6CCc1ccc(cc1)c2ccc3c(c2)-c4c(cnn4CC)S(=O)(=O)N3C

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SMILES CANONICAL

CACTVS 3.370CCn1ncc2c1c3cc(ccc3N(C)[S]2(=O)=O)c4ccc(CC)cc4
OpenEye OEToolkits 1.7.6CCc1ccc(cc1)c2ccc3c(c2)-c4c(cnn4CC)S(=O)(=O)N3C

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InChI

InChI 1.03InChI=1S/C20H21N3O2S/c1-4-14-6-8-15(9-7-14)16-10-11-18-17(12-16)20-19(13-21-23(20)5-2)26(24,25)22(18)3/h6-13H,4-5H2,1-3H3

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InChIKey

InChI 1.03LWMFYSSKMYKGNI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
OpenEye OEToolkits 1.7.61-ethyl-8-(4-ethylphenyl)-5-methyl-pyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide

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PDB entries

Showing all 1 items

PDB-4ebw:
Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric inhibitor

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