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- ChemComp-RI9: N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: RI9
NameName: N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide

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Chemical information

Composition
Formula: C16H20F2N6O4S / Number of atoms: 49 / Formula weight: 430.43 / Formal charge: 0
Others

4ehg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RI9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EHG
History
Create componentApr 10, 2012
Initial releaseApr 24, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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=C(Nc1ncnc(c1)NCCO)Nc2c(F)ccc(NS(=O)(=O)CCC)c2F
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)Nc2cc(ncn2)NCCO)F

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SMILES CANONICAL

CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)Nc2cc(ncn2)NCCO)F

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InChI

InChI 1.03InChI=1S/C16H20F2N6O4S/c1-2-7-29(27,28)24-11-4-3-10(17)15(14(11)18)23-16(26)22-13-8-12(19-5-6-25)20-9-21-13/h3-4,8-9,24-25H,2,5-7H2,1H3,(H3,19,20,21,22,23,26)

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InChIKey

InChI 1.03RFXIGXFNQUUTSZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide
OpenEye OEToolkits 1.7.61-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]-3-[6-(2-hydroxyethylamino)pyrimidin-4-yl]urea

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PDB entries

Showing all 1 items

PDB-4ehg:
B-Raf Kinase Domain in Complex with an Aminopyridimine-based Inhibitor

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