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- ChemComp-BN5: 5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-METHYLPHENOX... -

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Basic information

EntryDatabase: PDB chemical components / ID: BN5
NameName: 5-[3-({[(2,4-dichlorobenzoyl)amino]carbonyl}amino)-2-methylphenoxy]pentanoic acid
Synonyms: 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID

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Chemical information

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

1wv1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BN5 / Model coordinates PDB-ID: 1WV1
History
Create componentDec 10, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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)Nc2cccc(OCCCCC(=O)O)c2C
CACTVS 3.341Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c(cccc1OCCCCC(=O)O)NC(=O)NC(=O)c2ccc(cc2Cl)Cl

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SMILES CANONICAL

CACTVS 3.341Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c(cccc1OCCCCC(=O)O)NC(=O)NC(=O)c2ccc(cc2Cl)Cl

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InChI

InChI 1.03InChI=1S/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29-10-3-2-7-18(25)26)23-20(28)24-19(27)14-9-8-13(21)11-15(14)22/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,25,26)(H2,23,24,27,28)

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InChIKey

InChI 1.03NJJIFGCFUDDBSP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[3-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)-2-methylphenoxy]pentanoic acid
OpenEye OEToolkits 1.5.05-[3-[(2,4-dichlorophenyl)carbonylcarbamoylamino]-2-methyl-phenoxy]pentanoic acid

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PDB entries

Showing all 1 items

PDB-1wv1:
Crystallographic studies on acyl ureas, a new class of inhibitors of glycogenphosphorylase. Broad specificity of the allosteric site

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