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- ChemComp-7XH: ~{N}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7XH
NameName: ~{N}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-yl]-2-methoxy-5-morpholin-4-yl-pyridine-3-sulfonamide

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Chemical information

Composition
Formula: C29H37FN6O4S / Number of atoms: 78 / Formula weight: 584.705 / Formal charge: 0
Others

7por

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7XH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7POR
History
Create componentSep 9, 2021
Initial releaseSep 29, 2021
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 3.385COc1ncc(cc1[S](=O)(=O)Nc2ccnc(c2)c3ccc(CN4CCN(CC4)C(C)C)cc3F)N5CCOCC5
OpenEye OEToolkits 2.0.7CC(C)N1CCN(CC1)Cc2ccc(c(c2)F)c3cc(ccn3)NS(=O)(=O)c4cc(cnc4OC)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385COc1ncc(cc1[S](=O)(=O)Nc2ccnc(c2)c3ccc(CN4CCN(CC4)C(C)C)cc3F)N5CCOCC5
OpenEye OEToolkits 2.0.7CC(C)N1CCN(CC1)Cc2ccc(c(c2)F)c3cc(ccn3)NS(=O)(=O)c4cc(cnc4OC)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C29H37FN6O4S/c1-21(2)35-10-8-34(9-11-35)20-22-4-5-25(26(30)16-22)27-17-23(6-7-31-27)33-41(37,38)28-18-24(19-32-29(28)39-3)36-12-14-40-15-13-36/h4-7,16-19,21H,8-15,20H2,1-3H3,(H,31,33)

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InChIKey

InChI 1.03ODQVPYNCHSLNGV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7por:
PI3 kinase delta in complex with N-[2-(2-fluoro-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)pyridin-4-yl]-2-methoxy-5-(morpholin-4-yl)pyridine-3-sulfonamide

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