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- ChemComp-R6H: ~{N}-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoranyl-phenyl]-4-eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: R6H
NameName: ~{N}-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoranyl-phenyl]-4-ethoxy-1-(4-fluoranyl-2-methyl-phenyl)pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C30H26F2N4O5 / Number of atoms: 67 / Formula weight: 560.548 / Formal charge: 0
Others

7aax

Type: non-polymer / PDB classification: HETAIN / Three letter code: R6H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AAX
History
Create componentSep 7, 2020
Initial releaseOct 28, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / 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 3.385CCOc1cn(nc1C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c5ccc(F)cc5C
OpenEye OEToolkits 2.0.7CCOc1cn(nc1C(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)c5ccc(cc5C)F

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SMILES CANONICAL

CACTVS 3.385CCOc1cn(nc1C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c5ccc(F)cc5C
OpenEye OEToolkits 2.0.7CCOc1cn(nc1C(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)c5ccc(cc5C)F

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InChI

InChI 1.03InChI=1S/C30H26F2N4O5/c1-5-40-28-16-36(23-8-6-18(31)12-17(23)2)35-29(28)30(37)34-19-7-9-25(21(32)13-19)41-24-10-11-33-22-15-27(39-4)26(38-3)14-20(22)24/h6-16H,5H2,1-4H3,(H,34,37)

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InChIKey

InChI 1.03ISPBCAXOSOLFME-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7aax:
Crystal structure of MerTK kinase domain in complex with LDC1267

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