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- ChemComp-IAY: 4-(6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethy... -

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Basic information

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

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Chemical information

Composition
Formula: C21H26N4O / Number of atoms: 52 / Formula weight: 350.457 / Formal charge: 0
Others

5sdx

Type: non-polymer / PDB classification: HETAIN / Three letter code: IAY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SDX
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(ccc1)N1CCOCC1)c1ccccc1
CACTVS 3.385CN1C[CH](N=C1CCc2cccc(n2)N3CCOCC3)c4ccccc4
OpenEye OEToolkits 2.0.7CN1CC(N=C1CCc2cccc(n2)N3CCOCC3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN1C[C@@H](N=C1CCc2cccc(n2)N3CCOCC3)c4ccccc4
OpenEye OEToolkits 2.0.7CN1CC(N=C1CCc2cccc(n2)N3CCOCC3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C21H26N4O/c1-24-16-19(17-6-3-2-4-7-17)23-20(24)11-10-18-8-5-9-21(22-18)25-12-14-26-15-13-25/h2-9,19H,10-16H2,1H3/t19-/m1/s1

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InChIKey

InChI 1.03FXPAXXJJKNGQFU-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyridin-2-yl)morpholine
OpenEye OEToolkits 2.0.74-[6-[2-(1-methyl-4-phenyl-4,5-dihydroimidazol-2-yl)ethyl]pyridin-2-yl]morpholine

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PDB entries

Showing all 1 items

PDB-5sdx:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cccc(n1)CCc2nc(cn2C)c3ccccc3)N4CCOCC4, micromolar IC50=3.142777

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