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- ChemComp-ZWE: N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZWE
NameName: N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea

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Chemical information

Composition
Formula: C16H12F5N5O2 / Number of atoms: 40 / Formula weight: 401.291 / Formal charge: 0
Others

8tdu

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZWE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8TDU
History
Create componentJul 6, 2023
Initial releaseSep 6, 2023
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 12.01Nc1ncc(cn1)NC(=O)NC(c1oc2c(F)cc(F)cc2c1C)C(F)(F)F
CACTVS 3.385Cc1c(oc2c(F)cc(F)cc12)[CH](NC(=O)Nc3cnc(N)nc3)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c2cc(cc(c2oc1C(C(F)(F)F)NC(=O)Nc3cnc(nc3)N)F)F

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SMILES CANONICAL

CACTVS 3.385Cc1c(oc2c(F)cc(F)cc12)[C@@H](NC(=O)Nc3cnc(N)nc3)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c2cc(cc(c2oc1[C@H](C(F)(F)F)NC(=O)Nc3cnc(nc3)N)F)F

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InChI

InChI 1.06InChI=1S/C16H12F5N5O2/c1-6-9-2-7(17)3-10(18)12(9)28-11(6)13(16(19,20)21)26-15(27)25-8-4-23-14(22)24-5-8/h2-5,13H,1H3,(H2,22,23,24)(H2,25,26,27)/t13-/m1/s1

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InChIKey

InChI 1.06LGPNQALKGDDVBD-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
OpenEye OEToolkits 2.0.71-(2-azanylpyrimidin-5-yl)-3-[(1~{R})-1-[5,7-bis(fluoranyl)-3-methyl-1-benzofuran-2-yl]-2,2,2-tris(fluoranyl)ethyl]urea

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PDB entries

Showing all 2 items

PDB-8tdu:
STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha

PDB-8tgd:
STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha

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