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- ChemComp-9WX: ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9WX
NameName: ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate

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Chemical information

Composition
Formula: C23H25N5O6S / Number of atoms: 60 / Formula weight: 499.54 / Formal charge: 0
Others

6agx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9WX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AGX
History
Create componentAug 22, 2018
Initial releaseAug 21, 2019
External linksUniChem / ChemSpider / 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 12.01CCOC(Cn1cnc(c1)S(=O)(=O)n3c2nc(cnc2cc3)CCc4cc(cc(c4)OC)OC)=O
CACTVS 3.385CCOC(=O)Cn1cnc(c1)[S](=O)(=O)n2ccc3ncc(CCc4cc(OC)cc(OC)c4)nc23
OpenEye OEToolkits 2.0.6CCOC(=O)Cn1cc(nc1)S(=O)(=O)n2ccc3c2nc(cn3)CCc4cc(cc(c4)OC)OC

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)Cn1cnc(c1)[S](=O)(=O)n2ccc3ncc(CCc4cc(OC)cc(OC)c4)nc23
OpenEye OEToolkits 2.0.6CCOC(=O)Cn1cc(nc1)S(=O)(=O)n2ccc3c2nc(cn3)CCc4cc(cc(c4)OC)OC

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InChI

InChI 1.03InChI=1S/C23H25N5O6S/c1-4-34-22(29)14-27-13-21(25-15-27)35(30,31)28-8-7-20-23(28)26-17(12-24-20)6-5-16-9-18(32-2)11-19(10-16)33-3/h7-13,15H,4-6,14H2,1-3H3

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InChIKey

InChI 1.03GMHRLLCUAFMSGQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate
OpenEye OEToolkits 2.0.6ethyl 2-[4-[3-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-5-yl]sulfonylimidazol-1-yl]ethanoate

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PDB entries

Showing all 1 items

PDB-6agx:
The cocrystal structure of FGFR2 bound with compound 14 harboring 5H-pyrrolo[2,3-b]pyrazine scaffold

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