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- ChemComp-EHA: (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-INDOL-1-YL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: EHA
NameName: (5-{3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy}-1H-indol-1-yl)acetic acid
Synonyms: 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID

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Chemical information

Composition
Formula: C33H31NO5 / Number of atoms: 70 / Formula weight: 521.603 / Formal charge: 0
Others

2f4b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EHA / Model coordinates PDB-ID: 2F4B
History
Create componentNov 29, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / DrugBank / 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 10.04O=C(c1ccccc1)c5cc4ccc(OCCCOc2cc3c(cc2)n(cc3)CC(=O)O)c(c4cc5)CCC
CACTVS 3.341CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc4cc(ccc14)C(=O)c5ccccc5
OpenEye OEToolkits 1.5.0CCCc1c2ccc(cc2ccc1OCCCOc3ccc4c(c3)ccn4CC(=O)O)C(=O)c5ccccc5

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SMILES CANONICAL

CACTVS 3.341CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc4cc(ccc14)C(=O)c5ccccc5
OpenEye OEToolkits 1.5.0CCCc1c2ccc(cc2ccc1OCCCOc3ccc4c(c3)ccn4CC(=O)O)C(=O)c5ccccc5

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InChI

InChI 1.03InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)

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InChIKey

InChI 1.03ZXWVCCFKIRBLDP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[5-(3-{[6-(phenylcarbonyl)-1-propylnaphthalen-2-yl]oxy}propoxy)-1H-indol-1-yl]acetic acid
OpenEye OEToolkits 1.5.02-[5-[3-[6-(phenylcarbonyl)-1-propyl-naphthalen-2-yl]oxypropoxy]indol-1-yl]ethanoic acid

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PDB entries

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PDB-2f4b:
Crystal structure of the ligand binding domain of human PPAR-gamma in complex with an agonist

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