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- ChemComp-W3C: (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluo... -

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Basic information

EntryDatabase: PDB chemical components / ID: W3C
NameName: (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol

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Chemical information

Composition
Formula: C16H13F7N4O2 / Number of atoms: 42 / Formula weight: 426.289 / Formal charge: 0
Others

8out

Type: non-polymer / PDB classification: HETAIN / Three letter code: W3C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OUT
History
Create componentApr 26, 2023
Initial releaseJul 26, 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 3.385Nc1ncc(cc1OC(F)(F)F)c2cn(c(n2)[CH](O)C(F)(F)F)C34CC(F)(C3)C4
OpenEye OEToolkits 2.0.7c1c(cnc(c1OC(F)(F)F)N)c2cn(c(n2)C(C(F)(F)F)O)C34CC(C3)(C4)F

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SMILES CANONICAL

CACTVS 3.385Nc1ncc(cc1OC(F)(F)F)c2cn(c(n2)[C@@H](O)C(F)(F)F)C34CC(F)(C3)C4
OpenEye OEToolkits 2.0.7c1c(cnc(c1OC(F)(F)F)N)c2cn(c(n2)[C@H](C(F)(F)F)O)C34CC(C3)(C4)F

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InChI

InChI 1.06InChI=1S/C16H13F7N4O2/c17-13-4-14(5-13,6-13)27-3-8(26-12(27)10(28)15(18,19)20)7-1-9(11(24)25-2-7)29-16(21,22)23/h1-3,10,28H,4-6H2,(H2,24,25)/t10-,13-,14+/m1/s1

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InChIKey

InChI 1.06XUOJHVFYSAMHNK-HONMWMINSA-N

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PDB entries

Showing all 1 items

PDB-8out:
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22

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