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- ChemComp-325: N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 325
NameName: N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide
Synonyms: PLX3203

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Chemical information

Composition
Formula: C21H16F2N4O3S / Number of atoms: 47 / Formula weight: 442.439 / Formal charge: 0
Others

3c4d
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 325 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C4D
History
Create componentFeb 7, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 13, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / 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

ACDLabs 12.01O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cccnc4)CC
CACTVS 3.370CC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cccnc4
OpenEye OEToolkits 1.7.6CCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cccnc4)F

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SMILES CANONICAL

CACTVS 3.370CC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cccnc4
OpenEye OEToolkits 1.7.6CCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cccnc4)F

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InChI

InChI 1.03InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)

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InChIKey

InChI 1.03ILXJWLWSYAWJKZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,4-difluoro-3-{[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}phenyl)ethanesulfonamide
OpenEye OEToolkits 1.7.6N-[2,4-bis(fluoranyl)-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl]ethanesulfonamide

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PDB entries

Showing all 1 items

PDB-4fk3:
B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203

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