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- ChemComp-U1U: ~{N}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo... -

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Basic information

EntryDatabase: PDB chemical components / ID: U1U
NameName: ~{N}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C21H19ClN4O / Number of atoms: 46 / Formula weight: 378.855 / Formal charge: 0
Others

8c8c

Type: non-polymer / PDB classification: HETAIN / Three letter code: U1U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C8C
History
Create componentJan 19, 2023
Initial releaseApr 26, 2023
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 3.385COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C)c4)cc1Cl
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)n2ccc3c2ncnc3Nc4ccc(c(c4)Cl)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C)c4)cc1Cl
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)n2ccc3c2ncnc3Nc4ccc(c(c4)Cl)OC

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InChI

InChI 1.06InChI=1S/C21H19ClN4O/c1-13-4-6-16(10-14(13)2)26-9-8-17-20(23-12-24-21(17)26)25-15-5-7-19(27-3)18(22)11-15/h4-12H,1-3H3,(H,23,24,25)

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InChIKey

InChI 1.06DZIHITUUUPJMOQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8c8c:
Crystal Structure of Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (PI5P4Ka) bound to an inhibitor

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