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- ChemComp-BN3: 4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOX... -

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Basic information

EntryDatabase: PDB chemical components / ID: BN3
NameName: 4-[3-chloro-4-({[(2,4-dichlorobenzoyl)amino]carbonyl}amino)phenoxy]butanoic acid
Synonyms: 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID

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Chemical information

Composition
Formula: C18H15Cl3N2O5 / Number of atoms: 43 / Formula weight: 445.681 / Formal charge: 0
Others

1wuy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BN3 / Model coordinates PDB-ID: 1WUY
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 10.04Clc2cc(OCCCC(=O)O)ccc2NC(=O)NC(=O)c1ccc(Cl)cc1Cl
CACTVS 3.341OC(=O)CCCOc1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1OCCCC(=O)O)Cl)NC(=O)NC(=O)c2ccc(cc2Cl)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCCOc1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1OCCCC(=O)O)Cl)NC(=O)NC(=O)c2ccc(cc2Cl)Cl

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InChI

InChI 1.03InChI=1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)

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InChIKey

InChI 1.03FYQVFMLCZJZZEM-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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