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- ChemComp-BN2: 7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOX... -

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Basic information

EntryDatabase: PDB chemical components / ID: BN2
NameName: 7-[2,6-dichloro-4-({[(2-chlorobenzoyl)amino]carbonyl}amino)phenoxy]heptanoic acid
Synonyms: 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID

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Chemical information

Composition
Formula: C21H21Cl3N2O5 / Number of atoms: 52 / Formula weight: 487.761 / Formal charge: 0
Others

1wut

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BN2 / Model coordinates PDB-ID: 1WUT
History
Create componentDec 14, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04Clc1cc(cc(Cl)c1OCCCCCCC(=O)O)NC(=O)NC(=O)c2ccccc2Cl
CACTVS 3.341OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(=O)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(=O)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)

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InChIKey

InChI 1.03XQTOWNDCHQJXOQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-[2,6-dichloro-4-({[(2-chlorophenyl)carbonyl]carbamoyl}amino)phenoxy]heptanoic acid
OpenEye OEToolkits 1.5.07-[2,6-dichloro-4-[(2-chlorophenyl)carbonylcarbamoylamino]phenoxy]heptanoic acid

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PDB entries

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PDB-1wut:
Acyl Ureas as Human Liver Glycogen Phosphorylase Inhibitors for the Treatment of Type 2 Diabetes

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