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- ChemComp-NN7: N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: NN7
NameName: N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide

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Chemical information

Composition
Formula: C25H27FN4O2S / Number of atoms: 60 / Formula weight: 466.571 / Formal charge: 0
Others

4csj

Type: non-polymer / PDB classification: HETAIN / Three letter code: NN7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CSJ
History
Create componentMar 7, 2014
Initial releaseMay 7, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=S(=O)(c1c(cc(cc1C)C)C)NC(C)CNc2cccc3c2cnn3c4ccc(F)cc4
CACTVS 3.385C[CH](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C)S(=O)(=O)NC(C)CNc2cccc3c2cnn3c4ccc(cc4)F)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C)S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3c4ccc(cc4)F)C

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InChI

InChI 1.03InChI=1S/C25H27FN4O2S/c1-16-12-17(2)25(18(3)13-16)33(31,32)29-19(4)14-27-23-6-5-7-24-22(23)15-28-30(24)21-10-8-20(26)9-11-21/h5-13,15,19,27,29H,14H2,1-4H3/t19-/m0/s1

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InChIKey

InChI 1.03NMWIJNGJMPMFQG-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-1-{[1-(4-fluorophenyl)-1H-indazol-4-yl]amino}propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
OpenEye OEToolkits 1.7.6N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4csj:
The discovery of potent selective glucocorticoid receptor modulators, suitable for inhalation

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