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- ChemComp-NQ5: 2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin... -

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Basic information

EntryDatabase: PDB chemical components / ID: NQ5
NameName: 2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide

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Chemical information

Composition
Formula: C25H33N3O8S / Number of atoms: 70 / Formula weight: 535.61 / Formal charge: 0
Others

6tns

Type: non-polymer / PDB classification: HETAIN / Three letter code: NQ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TNS
History
Create componentDec 11, 2019
Initial releaseJan 1, 2020
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

CACTVS 3.385COCC[S](=O)(=O)Nc1cc(cnc1OC)c2cc3COCc3c(OC[CH]4CN(CCO4)C5COC5)c2
OpenEye OEToolkits 2.0.7COCCS(=O)(=O)Nc1cc(cnc1OC)c2cc3c(c(c2)OCC4CN(CCO4)C5COC5)COC3

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SMILES CANONICAL

CACTVS 3.385COCC[S](=O)(=O)Nc1cc(cnc1OC)c2cc3COCc3c(OC[C@H]4CN(CCO4)C5COC5)c2
OpenEye OEToolkits 2.0.7COCCS(=O)(=O)Nc1cc(cnc1OC)c2cc3c(c(c2)OC[C@H]4CN(CCO4)C5COC5)COC3

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InChI

InChI 1.03InChI=1S/C25H33N3O8S/c1-31-5-6-37(29,30)27-23-8-18(10-26-25(23)32-2)17-7-19-12-33-16-22(19)24(9-17)36-15-21-11-28(3-4-35-21)20-13-34-14-20/h7-10,20-21,27H,3-6,11-16H2,1-2H3/t21-/m1/s1

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InChIKey

InChI 1.03ZWPJBXLFZFLGMV-OAQYLSRUSA-N

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PDB entries

Showing all 1 items

PDB-6tns:
PI3K delta in complex with 2methoxyN[2methoxy5(7{[(2R)4(oxetan3 yl)morpholin2yl]methoxy}1,3dihydro2 benzofuran5yl)pyridin3yl]ethane1 sulfonamide

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