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- ChemComp-IHV: 2,3,5-trimethyl-6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imida... -

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Basic information

EntryDatabase: PDB chemical components / ID: IHV
NameName: 2,3,5-trimethyl-6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyrazine

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Chemical information

Composition
Formula: C19H24N4 / Number of atoms: 47 / Formula weight: 308.421 / Formal charge: 0
Others

5sev

Type: non-polymer / PDB classification: HETAIN / Three letter code: IHV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SEV
History
Create componentJan 25, 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 12.01CN1CC(N=C1CCc1nc(C)c(C)nc1C)c1ccccc1
CACTVS 3.385CN1C[CH](N=C1CCc2nc(C)c(C)nc2C)c3ccccc3
OpenEye OEToolkits 2.0.7Cc1c(nc(c(n1)C)CCC2=NC(CN2C)c3ccccc3)C

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SMILES CANONICAL

CACTVS 3.385CN1C[C@@H](N=C1CCc2nc(C)c(C)nc2C)c3ccccc3
OpenEye OEToolkits 2.0.7Cc1c(nc(c(n1)C)CCC2=NC(CN2C)c3ccccc3)C

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InChI

InChI 1.03InChI=1S/C19H24N4/c1-13-14(2)21-17(15(3)20-13)10-11-19-22-18(12-23(19)4)16-8-6-5-7-9-16/h5-9,18H,10-12H2,1-4H3/t18-/m1/s1

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InChIKey

InChI 1.03PQAWQFZNQPHNCC-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,3,5-trimethyl-6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyrazine
OpenEye OEToolkits 2.0.72,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-4,5-dihydroimidazol-2-yl)ethyl]pyrazine

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PDB entries

Showing all 1 items

PDB-5sev:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(C)nc(c(n1)CCc2nc(cn2C)c3ccccc3)C)C, micromolar IC50=0.081773

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