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- ChemComp-939: 1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PH... -

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Basic information

EntryDatabase: PDB chemical components / ID: 939
NameName: 1-methyl-5-(2-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide

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Chemical information

Composition
Formula: C22H24F3N7O2 / Number of atoms: 58 / Formula weight: 475.467 / Formal charge: 0
Others

4a4l

Type: non-polymer / PDB classification: HETAIN / Three letter code: 939 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A4L
History
Create componentOct 17, 2011
Other modificationMay 14, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / 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=C(N)c1cc(n(c1)C)c2nc(ncc2)Nc4cc(N3CCN(C)CC3)ccc4OC(F)(F)F
CACTVS 3.370CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc(cn4C)C(N)=O)c2
OpenEye OEToolkits 1.7.2Cn1cc(cc1c2ccnc(n2)Nc3cc(ccc3OC(F)(F)F)N4CCN(CC4)C)C(=O)N

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SMILES CANONICAL

CACTVS 3.370CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc(cn4C)C(N)=O)c2
OpenEye OEToolkits 1.7.2Cn1cc(cc1c2ccnc(n2)Nc3cc(ccc3OC(F)(F)F)N4CCN(CC4)C)C(=O)N

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InChI

InChI 1.03InChI=1S/C22H24F3N7O2/c1-30-7-9-32(10-8-30)15-3-4-19(34-22(23,24)25)17(12-15)29-21-27-6-5-16(28-21)18-11-14(20(26)33)13-31(18)2/h3-6,11-13H,7-10H2,1-2H3,(H2,26,33)(H,27,28,29)

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InChIKey

InChI 1.03HGBZKLOZYQAERY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-5-(2-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
OpenEye OEToolkits 1.7.21-methyl-5-[2-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyloxy)phenyl]amino]pyrimidin-4-yl]pyrrole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4a4l:
CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH A 5-(2-AMINO- PYRIMIDIN-4-YL)-1H-PYRROLE INHIBITOR

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