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- ChemComp-F9N: 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-[3-(dimeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: F9N
NameName: 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]benzenesulfonamide

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Chemical information

Composition
Formula: C23H33N7O3S / Number of atoms: 67 / Formula weight: 487.618 / Formal charge: 0
Others

6gt1
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F9N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GT1
History
Create componentJun 15, 2018
Initial releaseJul 18, 2018
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 3.385CN(C)CCCN[S](=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1
OpenEye OEToolkits 2.0.6CN(C)CCCNS(=O)(=O)c1cccc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCN[S](=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1
OpenEye OEToolkits 2.0.6CN(C)CCCNS(=O)(=O)c1cccc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3

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InChI

InChI 1.03InChI=1S/C23H33N7O3S/c1-30(2)13-7-12-26-34(31,32)19-11-6-10-18(14-19)27-23-28-21-20(24-16-25-21)22(29-23)33-15-17-8-4-3-5-9-17/h6,10-11,14,16-17,26H,3-5,7-9,12-13,15H2,1-2H3,(H2,24,25,27,28,29)

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InChIKey

InChI 1.03PEEXIAQHZDNIBT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]benzenesulfonamide

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PDB entries

Showing all 3 items

PDB-6s73:
Crystal structure of Nek7 SRS mutant bound to compound 51

PDB-6s75:
Crystal structure of Nek7 bound to compound 51

PDB-6sk9:
Nek2 bound to purine compound 51

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