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- ChemComp-6N9: N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6N9
NameName: N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide

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Chemical information

Composition
Formula: C24H21F2N3O4S / Number of atoms: 55 / Formula weight: 485.503 / Formal charge: 0
Others

5jrq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6N9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JRQ
History
Create componentMay 10, 2016
Initial releaseSep 14, 2016
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c2ncc(cc21)c1ccc(OC)cc1
CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.7CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OC)F

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SMILES CANONICAL

CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.7CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OC)F

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InChI

InChI 1.06InChI=1S/C24H21F2N3O4S/c1-3-10-34(31,32)29-20-9-8-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-15(12-27-24)14-4-6-16(33-2)7-5-14/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28)

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InChIKey

InChI 1.06WEEVBQHRUFJEAI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide
OpenEye OEToolkits 2.0.7~{N}-[2,4-bis(fluoranyl)-3-[[5-(4-methoxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]phenyl]propane-1-sulfonamide

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PDB entries

Showing all 1 items

PDB-5jrq:
BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-6-VEM

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