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- ChemComp-WQL: (5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: WQL
NameName: (5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

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Chemical information

Composition
Formula: C18H22N2O4 / Number of atoms: 46 / Formula weight: 330.378 / Formal charge: 0
Others

7g20

Type: non-polymer / PDB classification: HETAIN / Three letter code: WQL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G20
History
Create componentMay 15, 2023
Initial releaseJun 14, 2023
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 12.01CC(C)C1(CC=C)C(=O)N(Cc2ccc(OC)cc2)C(=O)NC1=O
CACTVS 3.385COc1ccc(CN2C(=O)NC(=O)[C](CC=C)(C(C)C)C2=O)cc1
OpenEye OEToolkits 2.0.7CC(C)C1(C(=O)NC(=O)N(C1=O)Cc2ccc(cc2)OC)CC=C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CN2C(=O)NC(=O)[C@](CC=C)(C(C)C)C2=O)cc1
OpenEye OEToolkits 2.0.7CC(C)[C@]1(C(=O)NC(=O)N(C1=O)Cc2ccc(cc2)OC)CC=C

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InChI

InChI 1.06InChI=1S/C18H22N2O4/c1-5-10-18(12(2)3)15(21)19-17(23)20(16(18)22)11-13-6-8-14(24-4)9-7-13/h5-9,12H,1,10-11H2,2-4H3,(H,19,21,23)/t18-/m0/s1

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InChIKey

InChI 1.06UHJJEIBRDLPXDT-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
OpenEye OEToolkits 2.0.7(5~{S})-1-[(4-methoxyphenyl)methyl]-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

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PDB entries

Showing all 1 items

PDB-7g20:
Crystal Structure of human FABP4 in complex with 1-[(4-methoxyphenyl)methyl]-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione, i.e. SMILES [C@]1(C(=O)N(Cc2ccc(cc2)OC)C(=O)NC1=O)(CC=C)C(C)C with IC50=1.1 microM

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