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- ChemComp-8WH: 3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8WH
NameName: 3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid

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Chemical information

Composition
Formula: C23H21N5O4 / Number of atoms: 53 / Formula weight: 431.444 / Formal charge: 0
Others

5ngb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8WH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NGB
History
Create componentMar 17, 2017
Initial releaseSep 13, 2017
External linksUniChem / ChemSpider / 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

CACTVS 3.385OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)Cn2cc(nn2)c3cccc4c3N=C(CC4=O)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)Cn2cc(nn2)c3cccc4c3N=C(CC4=O)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C23H21N5O4/c29-20-12-21(27-7-9-32-10-8-27)24-22-17(5-2-6-18(20)22)19-14-28(26-25-19)13-15-3-1-4-16(11-15)23(30)31/h1-6,11,14H,7-10,12-13H2,(H,30,31)

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InChIKey

InChI 1.03PJYOPNLTNBDQPR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-5ngb:
X-Ray Diffraction Crystal Structure of the murine PI3K p110delta in complex with a pan inhibitor

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