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- ChemComp-QIH: 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: QIH
NameName: 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone

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Chemical information

Composition
Formula: C27H32N6O / Number of atoms: 66 / Formula weight: 456.583 / Formal charge: 0
Others

8bfv
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: QIH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BFV
History
Create componentOct 31, 2022
Initial releaseJan 18, 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

CACTVS 3.385CCN1CCN(CC1)c2ccc(Nc3cc(Nc4cccc5CCN(C(C)=O)c45)ccn3)cc2
OpenEye OEToolkits 3.1.0.0CCN1CCN(CC1)c2ccc(cc2)Nc3cc(ccn3)Nc4cccc5c4N(CC5)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCN1CCN(CC1)c2ccc(Nc3cc(Nc4cccc5CCN(C(C)=O)c45)ccn3)cc2
OpenEye OEToolkits 3.1.0.0CCN1CCN(CC1)c2ccc(cc2)Nc3cc(ccn3)Nc4cccc5c4N(CC5)C(=O)C

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InChI

InChI 1.06InChI=1S/C27H32N6O/c1-3-31-15-17-32(18-16-31)24-9-7-22(8-10-24)30-26-19-23(11-13-28-26)29-25-6-4-5-21-12-14-33(20(2)34)27(21)25/h4-11,13,19H,3,12,14-18H2,1-2H3,(H2,28,29,30)

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InChIKey

InChI 1.06RPOHONUDGBSZDK-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8ow2:
Crystal structure of the p110alpha catalytic subunit from homo sapiens in complex with activator 1938

PDB-9lwq:
Cryo-EM structure of PI3Kalpha in complex with compound UCL-TRO-1938

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