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- ChemComp-BN4: 4-[4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2,3-DIMETHYLPH... -

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Basic information

EntryDatabase: PDB chemical components / ID: BN4
NameName: 4-[4-({[(2,4-dichlorobenzoyl)amino]carbonyl}amino)-2,3-dimethylphenoxy]butanoic acid
Synonyms: 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID

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Chemical information

Composition
Formula: C20H20Cl2N2O5 / Number of atoms: 49 / Formula weight: 439.289 / Formal charge: 0
Others

1wv0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BN4 / Model coordinates PDB-ID: 1WV0
History
Create componentDec 10, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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 10.04O=C(c1ccc(Cl)cc1Cl)NC(=O)Nc2ccc(OCCCC(=O)O)c(c2C)C
CACTVS 3.341Cc1c(C)c(OCCCC(O)=O)ccc1NC(=O)NC(=O)c2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.5.0Cc1c(c(ccc1NC(=O)NC(=O)c2ccc(cc2Cl)Cl)OCCCC(=O)O)C

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SMILES CANONICAL

CACTVS 3.341Cc1c(C)c(OCCCC(O)=O)ccc1NC(=O)NC(=O)c2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.5.0Cc1c(c(ccc1NC(=O)NC(=O)c2ccc(cc2Cl)Cl)OCCCC(=O)O)C

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InChI

InChI 1.03InChI=1S/C20H20Cl2N2O5/c1-11-12(2)17(29-9-3-4-18(25)26)8-7-16(11)23-20(28)24-19(27)14-6-5-13(21)10-15(14)22/h5-8,10H,3-4,9H2,1-2H3,(H,25,26)(H2,23,24,27,28)

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InChIKey

InChI 1.03FCEMCUPAYRPTLS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[4-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)-2,3-dimethylphenoxy]butanoic acid
OpenEye OEToolkits 1.5.04-[4-[(2,4-dichlorophenyl)carbonylcarbamoylamino]-2,3-dimethyl-phenoxy]butanoic acid

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PDB entries

Showing all 1 items

PDB-1wv0:
Crystallographic studies on acyl ureas, a new class of inhibitors of glycogen phosphorylase. Broad specificity of the allosteric site

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