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- ChemComp-NQ2: ~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: NQ2
NameName: ~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide

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Chemical information

Composition
Formula: C25H35N3O6S / Number of atoms: 70 / Formula weight: 505.627 / Formal charge: 0
Others

6tnr

Type: non-polymer / PDB classification: HETAIN / Three letter code: NQ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TNR
History
Create componentDec 10, 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 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc3COCc3c(OCCN4CCC(CC4)C(C)(C)O)c2
OpenEye OEToolkits 2.0.7CC(C)(C1CCN(CC1)CCOc2cc(cc3c2COC3)c4cc(c(nc4)OC)NS(=O)(=O)C)O

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SMILES CANONICAL

CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc3COCc3c(OCCN4CCC(CC4)C(C)(C)O)c2
OpenEye OEToolkits 2.0.7CC(C)(C1CCN(CC1)CCOc2cc(cc3c2COC3)c4cc(c(nc4)OC)NS(=O)(=O)C)O

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InChI

InChI 1.03InChI=1S/C25H35N3O6S/c1-25(2,29)20-5-7-28(8-6-20)9-10-34-23-13-17(11-19-15-33-16-21(19)23)18-12-22(27-35(4,30)31)24(32-3)26-14-18/h11-14,20,27,29H,5-10,15-16H2,1-4H3

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InChIKey

InChI 1.03YTBODSVQSOILIJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tnr:
PI3K delta in complex with N[5(7{2[4(2hydroxypropan2yl)piperidin1 yl]ethoxy}1,3dihydro2benzofuran5yl)2 methoxypyridin3yl]methanesulfonamide

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