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- ChemComp-904: N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 904
NameName: N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide

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Chemical information

Composition
Formula: C24H22F2N6O3S / Number of atoms: 58 / Formula weight: 512.532 / Formal charge: 0
Others

4k04
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 904 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K04
History
Create componentApr 11, 2013
Initial releaseOct 28, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / PubChem / 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=S(=O)(N(CC)C)Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cnc(nc4)C5CC5
CACTVS 3.370CCN(C)[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc4)C5CC5
OpenEye OEToolkits 1.7.6CCN(C)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cnc(nc4)C5CC5)F

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SMILES CANONICAL

CACTVS 3.370CCN(C)[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc4)C5CC5
OpenEye OEToolkits 1.7.6CCN(C)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cnc(nc4)C5CC5)F

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InChI

InChI 1.03InChI=1S/C24H22F2N6O3S/c1-3-32(2)36(34,35)31-19-7-6-18(25)20(21(19)26)22(33)17-12-30-24-16(17)8-14(9-29-24)15-10-27-23(28-11-15)13-4-5-13/h6-13,31H,3-5H2,1-2H3,(H,29,30)

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InChIKey

InChI 1.03DKNZQPXIIHLUHU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
OpenEye OEToolkits 1.7.65-(2-cyclopropylpyrimidin-5-yl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-bis(fluoranyl)phenyl]carbonyl-1H-pyrrolo[2,3-b]pyridine

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PDB-4xv1:
B-Raf Kinase V600E oncogenic mutant in complex with PLX7904

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