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- ChemComp-1O5: 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1O5
NameName: 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide

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Chemical information

Composition
Formula: C20H21N5O3S / Number of atoms: 50 / Formula weight: 411.477 / Formal charge: 0
Others

3w1f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1O5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W1F
History
Create componentNov 21, 2012
Initial releaseJun 26, 2013
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 12.01O=S(=O)(N)c4c(ccc(c2nnc1cc(c(OCC)cc12)c3cn(nc3)C)c4)C
CACTVS 3.370CCOc1cc2c([nH]nc2c3ccc(C)c(c3)[S](N)(=O)=O)cc1c4cnn(C)c4
OpenEye OEToolkits 1.7.6CCOc1cc2c(cc1c3cnn(c3)C)[nH]nc2c4ccc(c(c4)S(=O)(=O)N)C

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SMILES CANONICAL

CACTVS 3.370CCOc1cc2c([nH]nc2c3ccc(C)c(c3)[S](N)(=O)=O)cc1c4cnn(C)c4
OpenEye OEToolkits 1.7.6CCOc1cc2c(cc1c3cnn(c3)C)[nH]nc2c4ccc(c(c4)S(=O)(=O)N)C

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InChI

InChI 1.03InChI=1S/C20H21N5O3S/c1-4-28-18-9-16-17(8-15(18)14-10-22-25(3)11-14)23-24-20(16)13-6-5-12(2)19(7-13)29(21,26)27/h5-11H,4H2,1-3H3,(H,23,24)(H2,21,26,27)

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InChIKey

InChI 1.03CITPEYUXGCJVRV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide
OpenEye OEToolkits 1.7.65-[5-ethoxy-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-methyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-3w1f:
Crystal structure of Human MPS1 catalytic domain in complex with 5-(5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl)-2-methylbenzenesulfonamide

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