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- ChemComp-X59: 4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: X59
NameName: 4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid

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Chemical information

Composition
Formula: C21H21N3O4 / Number of atoms: 49 / Formula weight: 379.409 / Formal charge: 0
Others

8qwy

Type: non-polymer / PDB classification: HETAIN / Three letter code: X59 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QWY
History
Create componentOct 23, 2023
Initial releaseJan 17, 2024
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(c(c1)Nc2cncc(n2)c3ccc(cc3)C(=O)O)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(c(c1)Nc2cncc(n2)c3ccc(cc3)C(=O)O)OC

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InChI

InChI 1.06InChI=1S/C21H21N3O4/c1-13(2)28-16-8-9-19(27-3)17(10-16)23-20-12-22-11-18(24-20)14-4-6-15(7-5-14)21(25)26/h4-13H,1-3H3,(H,23,24)(H,25,26)

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InChIKey

InChI 1.06YITHRAGTKVMJPO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8qwy:
Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 4-(6-((5-isopropoxy-2-methoxyphenyl)amino)pyrazin-2-yl)benzoic acid

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