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- ChemComp-G7K: trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]th... -

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Basic information

EntryDatabase: PDB chemical components / ID: G7K
NameName: trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol

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Chemical information

Composition
Formula: C24H23F3N6O2S / Number of atoms: 59 / Formula weight: 516.539 / Formal charge: 0
Others

4l7s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G7K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L7S
History
Create componentJul 10, 2013
Initial releaseJan 22, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / SureChEMBL / 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 12.01Fc1ccc(cc1)C(F)(F)c2nc(nc(c2)Nc3nc4ccc(nc4s3)OC)NC5CCC(O)CC5
CACTVS 3.385COc1ccc2nc(Nc3cc(nc(N[CH]4CC[CH](O)CC4)n3)C(F)(F)c5ccc(F)cc5)sc2n1
OpenEye OEToolkits 1.7.6COc1ccc2c(n1)sc(n2)Nc3cc(nc(n3)NC4CCC(CC4)O)C(c5ccc(cc5)F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc2nc(Nc3cc(nc(N[C@@H]4CC[C@@H](O)CC4)n3)C(F)(F)c5ccc(F)cc5)sc2n1
OpenEye OEToolkits 1.7.6COc1ccc2c(n1)sc(n2)Nc3cc(nc(n3)NC4CCC(CC4)O)C(c5ccc(cc5)F)(F)F

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InChI

InChI 1.03InChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)/t15-,16-

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InChIKey

InChI 1.03PFDUFECOJKSDAT-WKILWMFISA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol
OpenEye OEToolkits 1.7.64-[[4-[bis(fluoranyl)-(4-fluorophenyl)methyl]-6-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

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PDB entries

Showing all 1 items

PDB-4l7s:
Kinase domain mutant of human Itk in complex with an aminobenzothiazole inhibitor

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