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- ChemComp-433: 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3-DICHLORO-P... -

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Basic information

EntryDatabase: PDB chemical components / ID: 433
NameName: 2-(4-{3-[1-[2-(2-chloro-6-fluoro-phenyl)-ethyl]-3-(2,3-dichloro-phenyl)-ureido]-propyl}-phenoxy)-2-methyl-propionic
Synonyms: GW2433

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Chemical information

Composition
Formula: C28H28Cl3FN2O4 / Number of atoms: 66 / Formula weight: 581.89 / Formal charge: 0
Others

1gwx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 433 / Model coordinates PDB-ID: 1GWX
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Clc3c(NC(=O)N(CCc1c(F)cccc1Cl)CCCc2ccc(OC(C(=O)O)(C)C)cc2)cccc3Cl
CACTVS 3.341CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc3cccc(Cl)c3Cl)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)Oc1ccc(cc1)CCCN(CCc2c(cccc2Cl)F)C(=O)Nc3cccc(c3Cl)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc3cccc(Cl)c3Cl)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)Oc1ccc(cc1)CCCN(CCc2c(cccc2Cl)F)C(=O)Nc3cccc(c3Cl)Cl

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InChI

InChI 1.03InChI=1S/C28H28Cl3FN2O4/c1-28(2,26(35)36)38-19-13-11-18(12-14-19)6-5-16-34(17-15-20-21(29)7-3-9-23(20)32)27(37)33-24-10-4-8-22(30)25(24)31/h3-4,7-14H,5-6,15-17H2,1-2H3,(H,33,37)(H,35,36)

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InChIKey

InChI 1.03YMWJDWJXIXITMD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[4-(3-{[2-(2-chloro-6-fluorophenyl)ethyl][(2,3-dichlorophenyl)carbamoyl]amino}propyl)phenoxy]-2-methylpropanoic acid
OpenEye OEToolkits 1.5.02-[4-[3-[2-(2-chloro-6-fluoro-phenyl)ethyl-[(2,3-dichlorophenyl)carbamoyl]amino]propyl]phenoxy]-2-methyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-1gwx:
MOLECULAR RECOGNITION OF FATTY ACIDS BY PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS

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