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- ChemComp-1J3: 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1J3
NameName: 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide

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Chemical information

Composition
Formula: C28H37FN8O3 / Number of atoms: 77 / Formula weight: 552.644 / Formal charge: 0
Others

4j52

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1J3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J52
History
Create componentFeb 12, 2013
Initial releaseMay 29, 2013
External linksUniChem / ChemSpider / BindingDB / 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=C(NN1CCN(CC1)C)c5ccc(Nc4nc3N(C2CCCC2)CC(F)(/C=C)C(=O)N(c3cn4)C)c(OC)c5
CACTVS 3.370COc1cc(ccc1Nc2ncc3N(C)C(=O)[C](F)(CN(C4CCCC4)c3n2)C=C)C(=O)NN5CCN(C)CC5
OpenEye OEToolkits 1.7.6CN1CCN(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(CC(C(=O)N4C)(C=C)F)C5CCCC5

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SMILES CANONICAL

CACTVS 3.370COc1cc(ccc1Nc2ncc3N(C)C(=O)[C@](F)(CN(C4CCCC4)c3n2)C=C)C(=O)NN5CCN(C)CC5
OpenEye OEToolkits 1.7.6CN1CCN(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(C[C@@](C(=O)N4C)(C=C)F)C5CCCC5

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InChI

InChI 1.03InChI=1S/C28H37FN8O3/c1-5-28(29)18-37(20-8-6-7-9-20)24-22(35(3)26(28)39)17-30-27(32-24)31-21-11-10-19(16-23(21)40-4)25(38)33-36-14-12-34(2)13-15-36/h5,10-11,16-17,20H,1,6-9,12-15,18H2,2-4H3,(H,33,38)(H,30,31,32)/t28-/m1/s1

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InChIKey

InChI 1.03IVRPFXYSCCXTAK-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
OpenEye OEToolkits 1.7.64-[[(7R)-9-cyclopentyl-7-ethenyl-7-fluoranyl-5-methyl-6-oxidanylidene-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide

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PDB entries

Showing all 1 items

PDB-4j52:
Crystal structure of PLK1 in complex with a pyrimidodiazepinone inhibitor

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