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- ChemComp-E0X: ~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: E0X
NameName: ~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide

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Chemical information

Composition
Formula: C23H15ClF2N4O3 / Number of atoms: 48 / Formula weight: 468.84 / Formal charge: 0
Others

7xhy

Type: non-polymer / PDB classification: HETAIN / Three letter code: E0X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XHY
History
Create componentApr 16, 2022
Initial releaseNov 30, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / PubChem / PubChem_TPharma / 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

CACTVS 3.385Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc(F)cc4)cc2F)c1Cl
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=CNC=C(C2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N)F

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SMILES CANONICAL

CACTVS 3.385Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc(F)cc4)cc2F)c1Cl
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=CNC=C(C2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N)F

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InChI

InChI 1.03InChI=1S/C23H15ClF2N4O3/c24-20-19(7-8-29-22(20)27)33-18-6-5-14(9-17(18)26)30-23(32)16-11-28-10-15(21(16)31)12-1-3-13(25)4-2-12/h1-11H,(H2,27,29)(H,28,31)(H,30,32)

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InChIKey

InChI 1.03PDYXPCKITKHFOZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xhy:
Crystal structure of MerTK Kinase domain with BMS794833

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