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- ChemComp-F92: 4-[5-(2-azanylpyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: F92
NameName: 4-[5-(2-azanylpyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-ol

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Chemical information

Composition
Formula: C19H20FN5O / Number of atoms: 46 / Formula weight: 353.393 / Formal charge: 0
Others

6gro

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F92 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GRO
History
Create componentJun 12, 2018
Initial releaseJun 20, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 3.385Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)[CH]4CC[CH](O)CC4
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(n(cn2)C3CCC(CC3)O)c4ccnc(n4)N)F

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SMILES CANONICAL

CACTVS 3.385Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)[C@H]4CC[C@H](O)CC4
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(n(cn2)C3CCC(CC3)O)c4ccnc(n4)N)F

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InChI

InChI 1.03InChI=1S/C19H20FN5O/c20-13-3-1-12(2-4-13)17-18(16-9-10-22-19(21)24-16)25(11-23-17)14-5-7-15(26)8-6-14/h1-4,9-11,14-15,26H,5-8H2,(H2,21,22,24)/t14-,15-

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InChIKey

InChI 1.03YNEJNUAUXPCFAS-SHTZXODSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[5-(2-azanylpyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-ol

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PDB entries

Showing all 1 items

PDB-6gro:
Human CSNK1G3 bound to SB-223133

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