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- ChemComp-YXT: ralimetinib -

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Basic information

EntryDatabase: PDB chemical components / ID: YXT
NameName: ralimetinib
Synonyms: (5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
Commentinhibitor*YM

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Chemical information

Composition
Formula: C24H29FN6 / Number of atoms: 60 / Formula weight: 420.526 / Formal charge: 0
Others

8g63

Type: non-polymer / PDB classification: HETAIN / Three letter code: YXT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G63
History
Create componentMar 3, 2023
Initial releaseOct 11, 2023
External linksUniChem / ChemSpider / CompTox / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / 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 12.01Fc1ccc(cc1)c1nc([NH]c1c1ccc2nc(N)n(CC(C)(C)C)c2n1)C(C)(C)C
CACTVS 3.385CC(C)(C)Cn1c(N)nc2ccc(nc12)c3[nH]c(nc3c4ccc(F)cc4)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)Cn1c2c(ccc(n2)c3c(nc([nH]3)C(C)(C)C)c4ccc(cc4)F)nc1N

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)Cn1c(N)nc2ccc(nc12)c3[nH]c(nc3c4ccc(F)cc4)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)Cn1c2c(ccc(n2)c3c(nc([nH]3)C(C)(C)C)c4ccc(cc4)F)nc1N

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InChI

InChI 1.06InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)

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InChIKey

InChI 1.06XPPBBJCBDOEXDN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
OpenEye OEToolkits 2.0.75-[2-~{tert}-butyl-4-(4-fluorophenyl)-1~{H}-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-8g63:
Ralimetinib (LY2228820) in complex with wild type EGFR

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