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- ChemComp-934: 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: 934
NameName: 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone
Synonyms: 1-(4-((2-((1-methyl-1H-pyrazol-4-yl)amino)quinazolin-8-yl)amino)piperidin-1-yl)ethan-1-one

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Chemical information

Composition
Formula: C19H23N7O / Number of atoms: 50 / Formula weight: 365.432 / Formal charge: 0
Others

7q6h

Type: non-polymer / PDB classification: HETAIN / Three letter code: 934 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q6H
History
Create componentNov 10, 2021
Initial releaseFeb 2, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Cn1cc(Nc2ncc3cccc(NC4CCN(CC4)C(C)=O)c3n2)cn1
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(CC1)Nc2cccc3c2nc(nc3)Nc4cnn(c4)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(Nc2ncc3cccc(NC4CCN(CC4)C(C)=O)c3n2)cn1
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(CC1)Nc2cccc3c2nc(nc3)Nc4cnn(c4)C

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InChI

InChI 1.06InChI=1S/C19H23N7O/c1-13(27)26-8-6-15(7-9-26)22-17-5-3-4-14-10-20-19(24-18(14)17)23-16-11-21-25(2)12-16/h3-5,10-12,15,22H,6-9H2,1-2H3,(H,20,23,24)

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InChIKey

InChI 1.06MYAXOPAVZLMPET-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7q6h:
HUMAN JAK3 KINASE DOMAIN WITH 1-(4-((2-((1-methyl-1H-pyrazol-4-yl)amino)quinazolin-8-yl)amino)piperidin-1-yl)ethan-1-one

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