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- ChemComp-V84: 2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: V84
NameName: 2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C25H28N6O3 / Number of atoms: 62 / Formula weight: 460.528 / Formal charge: 0
Others

6xrn

Type: non-polymer / PDB classification: HETAIN / Three letter code: V84 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XRN
History
Create componentJul 14, 2020
Initial releaseNov 3, 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 12.01CC(N1Cc5c(C1=O)c(cc(c4nc3n(nc(c3C(=O)NC2CC(O)C2)N)cc4)c5)C)C6CC6
CACTVS 3.385C[CH](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[CH]6C[CH](O)C6)c5n4
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1C(=O)N(C2)C(C)C3CC3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[C@@H]6C[C@@H](O)C6)c5n4
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1C(=O)N(C2)[C@@H](C)C3CC3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O

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InChI

InChI 1.03InChI=1S/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/t13-,17-,18-/m0/s1

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InChIKey

InChI 1.03DKTOKFSQYVFDRK-KKXDTOCCSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.72-azanyl-5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxidanylidene-3~{H}-isoindol-5-yl]-~{N}-(3-oxidanylcyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6xrn:
Crystal structure of human PI3K-gamma in complex with Compound 17

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