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- ChemComp-3VC: N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3VC
NameName: N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
Commentanticancer, antiinflammatory, inhibitor*YM

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Chemical information

Composition
Formula: C21H16FN7 / Number of atoms: 45 / Formula weight: 385.397 / Formal charge: 0
Others

4wwn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3VC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WWN
History
Create componentNov 12, 2014
Initial releaseDec 17, 2014
External linksUniChem / ChemSpider / ChemicalBook / DrugBank / GtoPharmacology / Nikkaji / PubChem / ZINC / 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 12.01Fc2ccc1cc(c(nc1c2)c3ncccc3)C(Nc5ncnc4c5ncn4)C
CACTVS 3.385C[CH](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc3c5ccccn5
OpenEye OEToolkits 1.7.6CC(c1cc2ccc(cc2nc1c3ccccn3)F)Nc4c5c([nH]cn5)ncn4

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc3c5ccccn5
OpenEye OEToolkits 1.7.6CC(c1cc2ccc(cc2nc1c3ccccn3)F)Nc4c5c([nH]cn5)ncn4

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InChI

InChI 1.03InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1

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InChIKey

InChI 1.03KWRYMZHCQIOOEB-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
OpenEye OEToolkits 1.7.6N-[1-(7-fluoranyl-2-pyridin-2-yl-quinolin-3-yl)ethyl]-9H-purin-6-amine

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PDB entries

Showing all 1 items

PDB-4wwn:
Crystal structure of human PI3K-gamma in complex with (S)-N-(1-(7-fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine AMG319 inhibitor

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