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- ChemComp-E47: 5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: E47
NameName: 5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde

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Chemical information

Composition
Formula: C17H16N4O3 / Number of atoms: 40 / Formula weight: 324.334 / Formal charge: 0
Others

8jmx

Type: non-polymer / PDB classification: HETAIN / Three letter code: E47 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JMX
History
Create componentJun 13, 2023
Initial releaseOct 18, 2023
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 3.385Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2c[nH]c3c2c(ncn3)N4CCOCC4)C=O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2c[nH]c3c2c(ncn3)N4CCOCC4)C=O)O

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InChI

InChI 1.06InChI=1S/C17H16N4O3/c22-9-12-7-11(1-2-14(12)23)13-8-18-16-15(13)17(20-10-19-16)21-3-5-24-6-4-21/h1-2,7-10,23H,3-6H2,(H,18,19,20)

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InChIKey

InChI 1.06OPQSSAIBYNXUAR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8jmx:
The crystal structure of human aurka kinase domain in complex with AURKA-A2

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