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- ChemComp-GUW: ~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: GUW
NameName: ~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide

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Chemical information

Composition
Formula: C16H14N4O2 / Number of atoms: 36 / Formula weight: 294.308 / Formal charge: 0
Others

6hve

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GUW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HVE
History
Create componentOct 11, 2018
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385COc1ncnc2[nH]cc(c3cccc(NC(=O)C=C)c3)c12
OpenEye OEToolkits 2.0.6COc1c2c(c[nH]c2ncn1)c3cccc(c3)NC(=O)C=C

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SMILES CANONICAL

CACTVS 3.385COc1ncnc2[nH]cc(c3cccc(NC(=O)C=C)c3)c12
OpenEye OEToolkits 2.0.6COc1c2c(c[nH]c2ncn1)c3cccc(c3)NC(=O)C=C

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InChI

InChI 1.03InChI=1S/C16H14N4O2/c1-3-13(21)20-11-6-4-5-10(7-11)12-8-17-15-14(12)16(22-2)19-9-18-15/h3-9H,1H2,2H3,(H,20,21)(H,17,18,19)

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InChIKey

InChI 1.03ZUUXJSSZHCHQQR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6hve:
Kinase domain of cSrc in complex with compound 9

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