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- ChemComp-WLN: 5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-(morpholin-4-yl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: WLN
NameName: 5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-(morpholin-4-yl)pyrimidin-2(1H)-one

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Chemical information

Composition
Formula: C16H18ClN3O3 / Number of atoms: 41 / Formula weight: 335.785 / Formal charge: 0
Others

7g0u

Type: non-polymer / PDB classification: HETAIN / Three letter code: WLN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G0U
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 12.01Clc1cccc(c1)CC=1C(=NC(=O)N(C)C=1O)N1CCOCC1
CACTVS 3.385CN1C(=C(Cc2cccc(Cl)c2)C(=NC1=O)N3CCOCC3)O
OpenEye OEToolkits 2.0.7CN1C(=C(C(=NC1=O)N2CCOCC2)Cc3cccc(c3)Cl)O

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SMILES CANONICAL

CACTVS 3.385CN1C(=C(Cc2cccc(Cl)c2)C(=NC1=O)N3CCOCC3)O
OpenEye OEToolkits 2.0.7CN1C(=C(C(=NC1=O)N2CCOCC2)Cc3cccc(c3)Cl)O

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InChI

InChI 1.06InChI=1S/C16H18ClN3O3/c1-19-15(21)13(10-11-3-2-4-12(17)9-11)14(18-16(19)22)20-5-7-23-8-6-20/h2-4,9,21H,5-8,10H2,1H3

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InChIKey

InChI 1.06NJIJWHPQTQDVAZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-(morpholin-4-yl)pyrimidin-2(1H)-one
OpenEye OEToolkits 2.0.75-[(3-chlorophenyl)methyl]-1-methyl-4-morpholin-4-yl-6-oxidanyl-pyrimidin-2-one

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PDB entries

Showing all 1 items

PDB-7g0u:
Crystal Structure of human FABP4 in complex with 5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-morpholin-4-ylpyrimidin-2-one, i.e. SMILES N1=C(C(=C(N(C1=O)C)O)Cc1cc(Cl)ccc1)N1CCOCC1 with IC50=1.5 microM

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