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- ChemComp-386: N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 386
NameName: N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide

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Chemical information

Composition
Formula: C20H10F5N5O5S / Number of atoms: 46 / Formula weight: 527.381 / Formal charge: 0
Others

4tw9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 386 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TW9
History
Create componentJul 3, 2014
Initial releaseJul 30, 2014
Modify descriptorSep 5, 2014
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=C(Nc4nc(C(=O)Nc3nc2cc1OC(F)(F)Oc1cc2n3)cs4)c5ccccc5OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccccc1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc5OC(F)(F)Oc5cc4n3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)Nc2nc(cs2)C(=O)Nc3[nH]c4cc5c(cc4n3)OC(O5)(F)F)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Oc1ccccc1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc5OC(F)(F)Oc5cc4n3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)Nc2nc(cs2)C(=O)Nc3[nH]c4cc5c(cc4n3)OC(O5)(F)F)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H10F5N5O5S/c21-19(22,23)33-12-4-2-1-3-8(12)15(31)30-18-28-11(7-36-18)16(32)29-17-26-9-5-13-14(6-10(9)27-17)35-20(24,25)34-13/h1-7H,(H,28,30,31)(H2,26,27,29,32)

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InChIKey

InChI 1.03DVVVOLSRHWJCHV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide
OpenEye OEToolkits 1.9.2N-[2,2-bis(fluoranyl)-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-2-[[2-(trifluoromethyloxy)phenyl]carbonylamino]-1,3-thiazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4tw9:
Difluoro-dioxolo-benzoimidazol-benzamides as potent inhibitors of CK1delta and epsilon with nanomolar inhibitory activity on cancer cell proliferation

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