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- ChemComp-UES: ~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)q... -

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Basic information

EntryDatabase: PDB chemical components / ID: UES
NameName: ~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine

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Chemical information

Composition
Formula: C24H26N6 / Number of atoms: 56 / Formula weight: 398.503 / Formal charge: 0
Others

8cdw

Type: non-polymer / PDB classification: HETAIN / Three letter code: UES / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CDW
History
Create componentFeb 2, 2023
Initial releaseAug 16, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN1CCC(CC1)c2ccc(Nc3ncc4ccc(cc4n3)c5cnn(C)c5)cc2
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc3cnc(nc3c2)Nc4ccc(cc4)C5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CC1)c2ccc(Nc3ncc4ccc(cc4n3)c5cnn(C)c5)cc2
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2ccc3cnc(nc3c2)Nc4ccc(cc4)C5CCN(CC5)C

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InChI

InChI 1.06InChI=1S/C24H26N6/c1-29-11-9-18(10-12-29)17-5-7-22(8-6-17)27-24-25-14-20-4-3-19(13-23(20)28-24)21-15-26-30(2)16-21/h3-8,13-16,18H,9-12H2,1-2H3,(H,25,27,28)

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InChIKey

InChI 1.06VCCYOHCOICDUFL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8cdw:
CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 7-(1-methyl-1H-pyrazol-4-yl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-2-amine

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