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- ChemComp-QL1: (5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: QL1
NameName: (5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one

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Chemical information

Composition
Formula: C21H27N3O2 / Number of atoms: 53 / Formula weight: 353.458 / Formal charge: 0
Others

6uxx

Type: non-polymer / PDB classification: HETAIN / Three letter code: QL1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UXX
History
Create componentNov 12, 2019
Initial releaseAug 19, 2020
External linksUniChem / ChemSpider / PubChem_TPharma / 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 12.01N4(C(N)=NC(C13CC2CC(C1)CC(C2)C3)(C4=O)c5ccc(cc5)OC)C
CACTVS 3.385COc1ccc(cc1)[C]2(N=C(N)N(C)C2=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7CN1C(=O)C(N=C1N)(c2ccc(cc2)OC)C34CC5CC(C3)CC(C5)C4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[C@]2(N=C(N)N(C)C2=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7CN1C(=O)[C@](N=C1N)(c2ccc(cc2)OC)C34CC5CC(C3)CC(C5)C4

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InChI

InChI 1.03InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13-,14+,15-,20-,21-/m1/s1

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InChIKey

InChI 1.03BGCGXOOJJMGOQV-JQGYYDNOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits 2.0.7(5~{R})-5-(1-adamantyl)-2-azanyl-5-(4-methoxyphenyl)-3-methyl-imidazol-4-one

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PDB entries

Showing all 1 items

PDB-6uxx:
PRMT5:MEP50 Complexed with Allosteric Inhibitor Compound 1a

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