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- ChemComp-3VE: N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-... -

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Basic information

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

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Chemical information

Composition
Formula: C22H18ClN7 / Number of atoms: 48 / Formula weight: 415.878 / Formal charge: 0
Others

4wwp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3VE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WWP
History
Create componentNov 12, 2014
Initial releaseDec 17, 2014
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 12.01Clc2cccc1cc(c(nc12)c3cccnc3C)C(Nc5ncnc4c5ncn4)C
CACTVS 3.385C[CH](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C
OpenEye OEToolkits 1.9.2Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)C(C)Nc4c5c([nH]cn5)ncn4

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C
OpenEye OEToolkits 1.9.2Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)[C@H](C)Nc4c5c([nH]cn5)ncn4

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InChI

InChI 1.03InChI=1S/C22H18ClN7/c1-12-15(6-4-8-24-12)19-16(9-14-5-3-7-17(23)18(14)30-19)13(2)29-22-20-21(26-10-25-20)27-11-28-22/h3-11,13H,1-2H3,(H2,25,26,27,28,29)/t13-/m0/s1

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InChIKey

InChI 1.03DHDVJIWYMLZLBX-ZDUSSCGKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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