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- ChemComp-K3O: N~4~-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: K3O
NameName: N~4~-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C15H14F3N5 / Number of atoms: 37 / Formula weight: 321.3 / Formal charge: 0
Others

5sjj

Type: non-polymer / PDB classification: HETAIN / Three letter code: K3O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJJ
History
Create componentFeb 2, 2022
Initial releaseOct 12, 2022
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

ACDLabs 12.01FC(F)(F)c1cccc(c1)c1c[NH]c2nc(N)nc(NCC)c21
CACTVS 3.385CCNc1nc(N)nc2[nH]cc(c3cccc(c3)C(F)(F)F)c12
OpenEye OEToolkits 2.0.7CCNc1c2c(c[nH]c2nc(n1)N)c3cccc(c3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCNc1nc(N)nc2[nH]cc(c3cccc(c3)C(F)(F)F)c12
OpenEye OEToolkits 2.0.7CCNc1c2c(c[nH]c2nc(n1)N)c3cccc(c3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H14F3N5/c1-2-20-12-11-10(7-21-13(11)23-14(19)22-12)8-4-3-5-9(6-8)15(16,17)18/h3-7H,2H2,1H3,(H4,19,20,21,22,23)

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InChIKey

InChI 1.03KYUVULCVGJSWCR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.7~{N}4-ethyl-5-[3-(trifluoromethyl)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-5sjj:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(nc1[nH]cc(c1c2NCC)c3cccc(c3)C(F)(F)F)N, micromolar IC50=0.256

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