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- ChemComp-664: 1-METHYL-2-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PH... -

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Basic information

EntryDatabase: PDB chemical components / ID: 664
NameName: 1-methyl-2-(2-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-C]pyridin-4-one

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Chemical information

Composition
Formula: C24H26F3N7O2 / Number of atoms: 62 / Formula weight: 501.504 / Formal charge: 0
Others

4a4o

Type: non-polymer / PDB classification: HETAIN / Three letter code: 664 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A4O
History
Create componentOct 18, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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=C2c1cc(n(c1CCN2)C)c3nc(ncc3)Nc5cc(N4CCN(C)CC4)ccc5OC(F)(F)F
CACTVS 3.385CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc5C(=O)NCCc5n4C)c2
OpenEye OEToolkits 1.9.2Cn1c(cc2c1CCNC2=O)c3ccnc(n3)Nc4cc(ccc4OC(F)(F)F)N5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc5C(=O)NCCc5n4C)c2
OpenEye OEToolkits 1.9.2Cn1c(cc2c1CCNC2=O)c3ccnc(n3)Nc4cc(ccc4OC(F)(F)F)N5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C24H26F3N7O2/c1-32-9-11-34(12-10-32)15-3-4-21(36-24(25,26)27)18(13-15)31-23-29-7-5-17(30-23)20-14-16-19(33(20)2)6-8-28-22(16)35/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,28,35)(H,29,30,31)

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InChIKey

InChI 1.03CYXABCVHENZAID-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-2-(2-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
OpenEye OEToolkits 1.9.21-methyl-2-[2-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyloxy)phenyl]amino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

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PDB entries

Showing all 1 items

PDB-4a4o:
CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH A 2-(2-AMINO- PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-PYRROLOPYRIDIN-4-ONE INHIBITOR

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