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- ChemComp-X5E: 4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: X5E
NameName: 4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid

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Chemical information

Composition
Formula: C22H19N3O3 / Number of atoms: 47 / Formula weight: 373.405 / Formal charge: 0
Others

8qwz

Type: non-polymer / PDB classification: HETAIN / Three letter code: X5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QWZ
History
Create componentOct 23, 2023
Initial releaseJan 17, 2024
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 3.385CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc2ccn(c2c1)c3cncc(n3)c4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc2ccn(c2c1)c3cncc(n3)c4ccc(cc4)C(=O)O

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InChI

InChI 1.06InChI=1S/C22H19N3O3/c1-14(2)28-18-8-7-16-9-10-25(20(16)11-18)21-13-23-12-19(24-21)15-3-5-17(6-4-15)22(26)27/h3-14H,1-2H3,(H,26,27)

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InChIKey

InChI 1.06FMENLVZROFNANR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8qwz:
Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 4-(6-(6-isopropoxy-1H-indol-1-yl)pyrazin-2-yl)benzoic acid

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