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- ChemComp-V81: 5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: V81
NameName: 5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one

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Chemical information

Composition
Formula: C24H22F3N7O / Number of atoms: 57 / Formula weight: 481.473 / Formal charge: 0
Others

6xrm

Type: non-polymer / PDB classification: HETAIN / Three letter code: V81 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XRM
History
Create componentJul 13, 2020
Initial releaseSep 16, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01C(F)(F)(c1cc(cc3c1C(=O)N(C(C2CC2)C)C3)c4nc6n(cc4)nc(c6c5cn(C)nc5)N)F
CACTVS 3.385C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5nc(N)c(c6cnn(C)c6)c5n4
OpenEye OEToolkits 2.0.7CC(C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5c(n4)c(c(n5)N)c6cnn(c6)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5nc(N)c(c6cnn(C)c6)c5n4
OpenEye OEToolkits 2.0.7C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5c(n4)c(c(n5)N)c6cnn(c6)C

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InChI

InChI 1.03InChI=1S/C24H22F3N7O/c1-12(13-3-4-13)33-11-15-7-14(8-17(24(25,26)27)19(15)23(33)35)18-5-6-34-22(30-18)20(21(28)31-34)16-9-29-32(2)10-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,28,31)/t12-/m0/s1

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InChIKey

InChI 1.03CYAPSTHKVSVUQB-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits 2.0.75-[2-azanyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1~{S})-1-cyclopropylethyl]-7-(trifluoromethyl)-3~{H}-isoindol-1-one

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PDB entries

Showing all 1 items

PDB-6xrm:
Crystal structure of human PI3K-gamma in complex with Compound 4

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