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- ChemComp-T1Q: N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-7-oxo-7,8-... -

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Basic information

EntryDatabase: PDB chemical components / ID: T1Q
NameName: N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)propane-1-sulfonamide

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Chemical information

Composition
Formula: C20H23F2N5O4S / Number of atoms: 55 / Formula weight: 467.49 / Formal charge: 0
Others

4e4x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T1Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E4X
History
Create componentMar 16, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=S(=O)(Nc3ccc(F)c(C2=Cc1c(nc(nc1)NCCCO)N(C2=O)C)c3F)CCC
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C2=Cc3cnc(NCCCO)nc3N(C)C2=O
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)C2=Cc3cnc(nc3N(C2=O)C)NCCCO)F

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SMILES CANONICAL

CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C2=Cc3cnc(NCCCO)nc3N(C)C2=O
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)C2=Cc3cnc(nc3N(C2=O)C)NCCCO)F

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InChI

InChI 1.03InChI=1S/C20H23F2N5O4S/c1-3-9-32(30,31)26-15-6-5-14(21)16(17(15)22)13-10-12-11-24-20(23-7-4-8-28)25-18(12)27(2)19(13)29/h5-6,10-11,26,28H,3-4,7-9H2,1-2H3,(H,23,24,25)

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InChIKey

InChI 1.03HCWAUGCXCGOSNN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)propane-1-sulfonamide
OpenEye OEToolkits 1.7.6N-[2,4-bis(fluoranyl)-3-[8-methyl-7-oxidanylidene-2-(3-oxidanylpropylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide

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PDB entries

Showing all 1 items

PDB-4e4x:
Crystal Structure of B-Raf Kinase Domain in Complex with a Dihydropyrido[2,3-d]pyrimidinone-based Inhibitor

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