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- ChemComp-9GV: 1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9GV
NameName: 1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide

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Chemical information

Composition
Formula: C22H20FN5O4S / Number of atoms: 53 / Formula weight: 469.489 / Formal charge: 0
Others

5vqk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9GV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VQK
History
Create componentMay 10, 2017
Initial releaseMay 16, 2018
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01c4(ccc(CNC(c3cnc(OC)c1c3cnn1c2ccc(cc2)F)=O)cc4)S(NC)(=O)=O
CACTVS 3.385CN[S](=O)(=O)c1ccc(CNC(=O)c2cnc(OC)c3n(ncc23)c4ccc(F)cc4)cc1
OpenEye OEToolkits 2.0.6CNS(=O)(=O)c1ccc(cc1)CNC(=O)c2cnc(c3c2cnn3c4ccc(cc4)F)OC

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SMILES CANONICAL

CACTVS 3.385CN[S](=O)(=O)c1ccc(CNC(=O)c2cnc(OC)c3n(ncc23)c4ccc(F)cc4)cc1
OpenEye OEToolkits 2.0.6CNS(=O)(=O)c1ccc(cc1)CNC(=O)c2cnc(c3c2cnn3c4ccc(cc4)F)OC

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InChI

InChI 1.03InChI=1S/C22H20FN5O4S/c1-24-33(30,31)17-9-3-14(4-10-17)11-25-21(29)19-12-26-22(32-2)20-18(19)13-27-28(20)16-7-5-15(23)6-8-16/h3-10,12-13,24H,11H2,1-2H3,(H,25,29)

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InChIKey

InChI 1.03XCGQNCJLJMSYMR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.61-(4-fluorophenyl)-7-methoxy-~{N}-[[4-(methylsulfamoyl)phenyl]methyl]pyrazolo[3,4-c]pyridine-4-carboxamide

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PDB entries

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PDB-5vqk:
X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with a inverse agonist and SRC2 peptide

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