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- ChemComp-EYI: 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-pyrrolo[2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: EYI
NameName: 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine

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Chemical information

Composition
Formula: C22H21FN4 / Number of atoms: 48 / Formula weight: 360.427 / Formal charge: 0
Others

7qra

Type: non-polymer / PDB classification: HETAIN / Three letter code: EYI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QRA
History
Create componentJan 17, 2022
Modify descriptorAug 22, 2022
Initial releaseJan 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 3.385Fc1ccc(cc1)c2ncn(C3CCCCC3)c2c4ccnc5[nH]ccc45
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(n(cn2)C3CCCCC3)c4ccnc5c4cc[nH]5)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)c2ncn(C3CCCCC3)c2c4ccnc5[nH]ccc45
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(n(cn2)C3CCCCC3)c4ccnc5c4cc[nH]5)F

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InChI

InChI 1.06InChI=1S/C22H21FN4/c23-16-8-6-15(7-9-16)20-21(18-10-12-24-22-19(18)11-13-25-22)27(14-26-20)17-4-2-1-3-5-17/h6-14,17H,1-5H2,(H,24,25)

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InChIKey

InChI 1.06CPDVWRAEVIUDHW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qra:
Crystal structure of CK1 delta in complex with VN725

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