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- ChemComp-K0E: ~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fl... -

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Basic information

EntryDatabase: PDB chemical components / ID: K0E
NameName: ~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine

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Chemical information

Composition
Formula: C23H19F3N8O / Number of atoms: 54 / Formula weight: 480.445 / Formal charge: 0
Others

6rcg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K0E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RCG
History
Create componentApr 11, 2019
Initial releaseMar 25, 2020
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / PubChem / 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

CACTVS 3.385Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc5n4)nc(nc23)N6CCOCC6
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)n2cnc3c2nc(nc3NCc4[nH]c5c(n4)ccc(c5F)F)N6CCOCC6

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc5n4)nc(nc23)N6CCOCC6
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)n2cnc3c2nc(nc3NCc4[nH]c5c(n4)ccc(c5F)F)N6CCOCC6

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InChI

InChI 1.03InChI=1S/C23H19F3N8O/c24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10,12H,6-9,11H2,(H,29,30)(H,27,31,32)

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InChIKey

InChI 1.03CEBMEQPREMCWOL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rcg:
Crystal structure of Casein kinase 1 delta (CK1 delta) complexed with SR3029 inhibitor

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