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- ChemComp-IIW: 6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: IIW
NameName: 6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C24H26BrN7O4 / Number of atoms: 62 / Formula weight: 556.412 / Formal charge: 0
Others

7yc3

Type: non-polymer / PDB classification: HETAIN / Three letter code: IIW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YC3
History
Create componentJul 1, 2022
Initial releaseNov 16, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COCCNc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N
OpenEye OEToolkits 2.0.7COCCNc1cc(ncc1C#N)NC(=O)c2cn(c3c2nc(c(c3)Br)C=O)CCN4CCOCC4

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SMILES CANONICAL

CACTVS 3.385COCCNc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N
OpenEye OEToolkits 2.0.7COCCNc1cc(ncc1C#N)NC(=O)c2cn(c3c2nc(c(c3)Br)C=O)CCN4CCOCC4

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InChI

InChI 1.06InChI=1S/C24H26BrN7O4/c1-35-7-2-27-19-11-22(28-13-16(19)12-26)30-24(34)17-14-32(4-3-31-5-8-36-9-6-31)21-10-18(25)20(15-33)29-23(17)21/h10-11,13-15H,2-9H2,1H3,(H2,27,28,30,34)

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InChIKey

InChI 1.06FNGUXMMZSCMHDU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7yc3:
Crystal structure of FGFR4 kinase domain with 10t

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