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- ChemComp-7XN: 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7XN
NameName: 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide

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Chemical information

Composition
Formula: C26H33N5O4S / Number of atoms: 69 / Formula weight: 511.636 / Formal charge: 0
Others

7pos

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7XN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7POS
History
Create componentSep 9, 2021
Initial releaseSep 29, 2021
External linksUniChem / ChemSpider / ChEMBL / 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(cc1[S](=O)(=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CCOCC4
OpenEye OEToolkits 2.0.7CC(C)N1CCN(CC1)CC#Cc2cc(cnc2)NS(=O)(=O)c3cc(cnc3OC)C4=CCOCC4

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SMILES CANONICAL

CACTVS 3.385COc1ncc(cc1[S](=O)(=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CCOCC4
OpenEye OEToolkits 2.0.7CC(C)N1CCN(CC1)CC#Cc2cc(cnc2)NS(=O)(=O)c3cc(cnc3OC)C4=CCOCC4

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InChI

InChI 1.03InChI=1S/C26H33N5O4S/c1-20(2)31-11-9-30(10-12-31)8-4-5-21-15-24(19-27-17-21)29-36(32,33)25-16-23(18-28-26(25)34-3)22-6-13-35-14-7-22/h6,15-20,29H,7-14H2,1-3H3

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InChIKey

InChI 1.03WSRDHUWKQAFXNI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7pos:
PI3 kinase delta in complex with 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-(5-{3-[4-(propan-2-yl)piperazin-1-yl]prop-1-yn-1-yl}pyridin-3-yl)pyridine-3-sulfonamide

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