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- ChemComp-99J: 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 99J
NameName: 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
Synonyms: RAC-IV-016

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Chemical information

Composition
Formula: C26H27F3N8O2 / Number of atoms: 66 / Formula weight: 540.54 / Formal charge: 0
Others

5vd4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 99J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VD4
History
Create componentApr 11, 2017
Initial releaseApr 4, 2018
Modify synonymsMar 1, 2021
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 12.01c5c(Nc2ncc1C(=O)N(C\C=C)N(c1n2)c3nc(ccc3)C(O)C(F)(F)F)ccc(N4CCN(C)CC4)c5
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[CH](O)C(F)(F)F)c4n3)cc2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=O)CC=C)c5cccc(n5)C(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[C@H](O)C(F)(F)F)c4n3)cc2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=O)CC=C)c5cccc(n5)[C@@H](C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C26H27F3N8O2/c1-3-11-36-24(39)19-16-30-25(31-17-7-9-18(10-8-17)35-14-12-34(2)13-15-35)33-23(19)37(36)21-6-4-5-20(32-21)22(38)26(27,28)29/h3-10,16,22,38H,1,11-15H2,2H3,(H,30,31,33)/t22-/m0/s1

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InChIKey

InChI 1.03DQUHCAHRQQRKGR-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
OpenEye OEToolkits 2.0.66-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-2-prop-2-enyl-1-[6-[(1~{S})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one

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PDB entries

Showing all 1 items

PDB-5vd4:
CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-016, a MK1775 analougue

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