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- ChemComp-QD2: 4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiper... -

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Basic information

EntryDatabase: PDB chemical components / ID: QD2
NameName: 4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide

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Chemical information

Composition
Formula: C22H29N5O5S / Number of atoms: 62 / Formula weight: 475.561 / Formal charge: 0
Others

6zaa

Type: non-polymer / PDB classification: HETAIN / Three letter code: QD2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZAA
History
Create componentJun 8, 2020
Initial releaseJul 15, 2020
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 3.385CN[S](=O)(=O)c1cc(cnc1OC)N2CCOc3ccc(cc23)C(=O)NC4CCN(C)CC4
OpenEye OEToolkits 2.0.7CNS(=O)(=O)c1cc(cnc1OC)N2CCOc3c2cc(cc3)C(=O)NC4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CN[S](=O)(=O)c1cc(cnc1OC)N2CCOc3ccc(cc23)C(=O)NC4CCN(C)CC4
OpenEye OEToolkits 2.0.7CNS(=O)(=O)c1cc(cnc1OC)N2CCOc3c2cc(cc3)C(=O)NC4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C22H29N5O5S/c1-23-33(29,30)20-13-17(14-24-22(20)31-3)27-10-11-32-19-5-4-15(12-18(19)27)21(28)25-16-6-8-26(2)9-7-16/h4-5,12-14,16,23H,6-11H2,1-3H3,(H,25,28)

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InChIKey

InChI 1.03NNWATAZUOWDGHZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zaa:
PI3K Delta in complex with methoxy(methylsulfamoyl)pyridinylN(methylpiperidinyl)dihydrobenzoxazinecarboxamide

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