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- ChemComp-99V: 6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 99V
NameName: 6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

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Chemical information

Composition
Formula: C27H31FN8O2 / Number of atoms: 69 / Formula weight: 518.586 / Formal charge: 0
Others

5vd7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 99V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VD7
History
Create componentApr 11, 2017
Initial releaseApr 4, 2018
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 12.01c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4cc(F)c(cc4)N5CCN(C)CC5)C\C=C)C(O)(C)C
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2F
OpenEye OEToolkits 2.0.6CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)F)N5CCN(CC5)C)C(=O)N2CC=C)O

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2F
OpenEye OEToolkits 2.0.6CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)F)N5CCN(CC5)C)C(=O)N2CC=C)O

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InChI

InChI 1.03InChI=1S/C27H31FN8O2/c1-5-11-35-25(37)19-17-29-26(32-24(19)36(35)23-8-6-7-22(31-23)27(2,3)38)30-18-9-10-21(20(28)16-18)34-14-12-33(4)13-15-34/h5-10,16-17,38H,1,11-15H2,2-4H3,(H,29,30,32)

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InChIKey

InChI 1.03LAMATIDTONUKGC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
OpenEye OEToolkits 2.0.66-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-3-one

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PDB entries

Showing all 1 items

PDB-5vd7:
CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-098, a MK1775 analogue

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