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- ChemComp-3VD: N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-pur... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3VD
NameName: N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine

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Chemical information

Composition
Formula: C22H16ClFN6 / Number of atoms: 46 / Formula weight: 418.854 / Formal charge: 0
Others

4wwo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3VD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WWO
History
Create componentNov 12, 2014
Initial releaseDec 17, 2014
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01Fc1cccc(c1)c2nc5c(cc2C(Nc4ncnc3c4ncn3)C)cccc5Cl
CACTVS 3.385C[CH](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccc(F)c5
OpenEye OEToolkits 1.9.2CC(c1cc2cccc(c2nc1c3cccc(c3)F)Cl)Nc4c5c([nH]cn5)ncn4

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccc(F)c5
OpenEye OEToolkits 1.9.2C[C@@H](c1cc2cccc(c2nc1c3cccc(c3)F)Cl)Nc4c5c([nH]cn5)ncn4

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InChI

InChI 1.03InChI=1S/C22H16ClFN6/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)16-9-14-5-3-7-17(23)19(14)30-18(16)13-4-2-6-15(24)8-13/h2-12H,1H3,(H2,25,26,27,28,29)/t12-/m0/s1

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InChIKey

InChI 1.03OBNLXBLOBJTAKW-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine
OpenEye OEToolkits 1.9.2N-[(1S)-1-[8-chloranyl-2-(3-fluorophenyl)quinolin-3-yl]ethyl]-9H-purin-6-amine

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PDB entries

Showing all 1 items

PDB-4wwo:
Crystal structure of human PI3K-gamma in complex with phenylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine

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