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

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Basic information

EntryDatabase: PDB chemical components / ID: IEU
NameName: 6-chloro-2-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-4-(morpholin-4-yl)quinazoline

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Chemical information

Composition
Formula: C23H24ClN5O2 / Number of atoms: 55 / Formula weight: 437.922 / Formal charge: 0
Others

5sed

Type: non-polymer / PDB classification: HETAIN / Three letter code: IEU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SED
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=C1COc1nc(N2CCOCC2)c2cc(Cl)ccc2n1)c1ccccc1
CACTVS 3.385CN1C[CH](N=C1COc2nc3ccc(Cl)cc3c(n2)N4CCOCC4)c5ccccc5
OpenEye OEToolkits 2.0.7CN1CC(N=C1COc2nc3ccc(cc3c(n2)N4CCOCC4)Cl)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385CN1C[C@@H](N=C1COc2nc3ccc(Cl)cc3c(n2)N4CCOCC4)c5ccccc5
OpenEye OEToolkits 2.0.7CN1CC(N=C1COc2nc3ccc(cc3c(n2)N4CCOCC4)Cl)c5ccccc5

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InChI

InChI 1.03InChI=1S/C23H24ClN5O2/c1-28-14-20(16-5-3-2-4-6-16)25-21(28)15-31-23-26-19-8-7-17(24)13-18(19)22(27-23)29-9-11-30-12-10-29/h2-8,13,20H,9-12,14-15H2,1H3/t20-/m1/s1

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InChIKey

InChI 1.03SAGHOXVSZFTRQH-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-2-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-4-(morpholin-4-yl)quinazoline
OpenEye OEToolkits 2.0.74-[6-chloranyl-2-[(1-methyl-4-phenyl-4,5-dihydroimidazol-2-yl)methoxy]quinazolin-4-yl]morpholine

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PDB entries

Showing all 1 items

PDB-5sed:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1c(cc2c(c1)nc(nc2N3CCOCC3)OCc4nc(cn4C)c5ccccc5)Cl, micromolar IC50=0.00213

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