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- ChemComp-IOI: N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: IOI
NameName: N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-N~4~,1-dimethyl-1H-pyrazole-4,5-dicarboxamide

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Chemical information

Composition
Formula: C23H24FN7O3 / Number of atoms: 58 / Formula weight: 465.48 / Formal charge: 0
Others

5sfr

Type: non-polymer / PDB classification: HETAIN / Three letter code: IOI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFR
History
Create componentJan 26, 2022
Initial releaseOct 12, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1cccc(OCCF)c1)N(C)CC
CACTVS 3.385CCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(OCCF)c4
OpenEye OEToolkits 2.0.7CCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(c4)OCCF)C

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SMILES CANONICAL

CACTVS 3.385CCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(OCCF)c4
OpenEye OEToolkits 2.0.7CCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(c4)OCCF)C

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InChI

InChI 1.03InChI=1S/C23H24FN7O3/c1-4-29(2)22(33)17-13-25-30(3)20(17)21(32)27-19-8-10-31-14-18(26-23(31)28-19)15-6-5-7-16(12-15)34-11-9-24/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,26,27,28,32)

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InChIKey

InChI 1.03JLXJSPCIVMCQRR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-N~4~,1-dimethyl-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits 2.0.7~{N}4-ethyl-~{N}3-[2-[3-(2-fluoranylethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-~{N}4,2-dimethyl-pyrazole-3,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5sfr:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(C(=O)N(C)CC)cnn1C)C(Nc3nc2nc(cn2cc3)c4cc(ccc4)OCCF)=O, micromolar IC50=0.006128

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