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- ChemComp-7IF: N-[5-(aminomethyl)-4-(2-methoxyethylamino)pyridin-2-yl]-7-[2,2,2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7IF
NameName: N-[5-(aminomethyl)-4-(2-methoxyethylamino)pyridin-2-yl]-7-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

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Chemical information

Composition
Formula: C20H23F3N6O3 / Number of atoms: 55 / Formula weight: 452.43 / Formal charge: 0
Others

7vjl

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7IF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VJL
History
Create componentOct 5, 2021
Initial releaseFeb 23, 2022
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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)N2CCCc3ccc(nc23)C(=O)C(F)(F)F)ncc1CN
OpenEye OEToolkits 2.0.7COCCNc1cc(ncc1CN)NC(=O)N2CCCc3c2nc(cc3)C(=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COCCNc1cc(NC(=O)N2CCCc3ccc(nc23)C(=O)C(F)(F)F)ncc1CN
OpenEye OEToolkits 2.0.7COCCNc1cc(ncc1CN)NC(=O)N2CCCc3c2nc(cc3)C(=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H23F3N6O3/c1-32-8-6-25-15-9-16(26-11-13(15)10-24)28-19(31)29-7-2-3-12-4-5-14(27-18(12)29)17(30)20(21,22)23/h4-5,9,11H,2-3,6-8,10,24H2,1H3,(H2,25,26,28,31)

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InChIKey

InChI 1.03OEKVHZLDKRFXOH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7vjl:
The crystal structure of FGFR4 kinase domain in complex with N-(5-cyano-4-((2-methoxyethyl)amino)pyridin-2-yl)-7-(2,2,2-trifluoroacetyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide

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