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- ChemComp-J4A: 6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: J4A
NameName: 6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

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Chemical information

Composition
Formula: C24H24N4O2 / Number of atoms: 54 / Formula weight: 400.473 / Formal charge: 0
Others

6ec5
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J4A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EC5
History
Create componentAug 8, 2018
Initial releaseApr 21, 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 12.01c5(ccc(C3=C(Nc2c(c(c1ccccc1)nn2C3=O)N4CCCCC4)C)cc5)O
CACTVS 3.385CC1=C(C(=O)n2nc(c3ccccc3)c(N4CCCCC4)c2N1)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6CC1=C(C(=O)n2c(c(c(n2)c3ccccc3)N4CCCCC4)N1)c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.385CC1=C(C(=O)n2nc(c3ccccc3)c(N4CCCCC4)c2N1)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6CC1=C(C(=O)n2c(c(c(n2)c3ccccc3)N4CCCCC4)N1)c5ccc(cc5)O

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InChI

InChI 1.03InChI=1S/C24H24N4O2/c1-16-20(17-10-12-19(29)13-11-17)24(30)28-23(25-16)22(27-14-6-3-7-15-27)21(26-28)18-8-4-2-5-9-18/h2,4-5,8-13,25,29H,3,6-7,14-15H2,1H3

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InChIKey

InChI 1.03JDHPOXNOROPDTE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits 2.0.66-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-piperidin-1-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one

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PDB entries

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PDB-7kcf:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-24512

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