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- ChemComp-WGW: N-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: WGW
NameName: N-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl)acetamide

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Chemical information

Composition
Formula: C12H9Cl2N3O3 / Number of atoms: 29 / Formula weight: 314.124 / Formal charge: 0
Others

7fzm

Type: non-polymer / PDB classification: HETAIN / Three letter code: WGW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZM
History
Create componentMay 12, 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 12.01O=C1N=C(CC(=O)Nc2ccc(Cl)cc2Cl)CC(=O)N1
CACTVS 3.385Clc1ccc(NC(=O)CC2=NC(=O)NC(=O)C2)c(Cl)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)NC(=O)CC2=NC(=O)NC(=O)C2

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(NC(=O)CC2=NC(=O)NC(=O)C2)c(Cl)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)NC(=O)CC2=NC(=O)NC(=O)C2

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InChI

InChI 1.06InChI=1S/C12H9Cl2N3O3/c13-6-1-2-9(8(14)3-6)16-10(18)4-7-5-11(19)17-12(20)15-7/h1-3H,4-5H2,(H,16,18)(H,17,19,20)

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InChIKey

InChI 1.06XZSIDAGQLQFSBS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl)acetamide
OpenEye OEToolkits 2.0.72-[2,6-bis(oxidanylidene)-5~{H}-pyrimidin-4-yl]-~{N}-(2,4-dichlorophenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-7fzm:
Crystal Structure of human FABP4 in complex with N-(2,4-dichlorophenyl)-2-(2,6-dihydroxypyrimidin-4-yl)acetamide, i.e. SMILES n1c(cc(nc1O)CC(=O)Nc1c(cc(cc1)Cl)Cl)O with IC50=15 microM

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