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- ChemComp-DRD: 2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-4-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: DRD
NameName: 2-[(1-{3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propyl}-1H-indol-4-yl)oxy]-2-methylpropanoic acid
Synonyms: 2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID

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Chemical information

Composition
Formula: C35H35NO5 / Number of atoms: 76 / Formula weight: 549.656 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DRD
History
Create componentAug 4, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(O)C(Oc1cccc2c1ccn2CCCOc5ccc4cc(C(=O)c3ccccc3)ccc4c5CCC)(C)C
CACTVS 3.341CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O)=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5
OpenEye OEToolkits 1.5.0CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3cccc4OC(C)(C)C(=O)O)C(=O)c5ccccc5

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SMILES CANONICAL

CACTVS 3.341CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O)=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5
OpenEye OEToolkits 1.5.0CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3cccc4OC(C)(C)C(=O)O)C(=O)c5ccccc5

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InChI

InChI 1.03InChI=1S/C35H35NO5/c1-4-10-28-27-17-15-26(33(37)24-11-6-5-7-12-24)23-25(27)16-18-31(28)40-22-9-20-36-21-19-29-30(36)13-8-14-32(29)41-35(2,3)34(38)39/h5-8,11-19,21,23H,4,9-10,20,22H2,1-3H3,(H,38,39)

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InChIKey

InChI 1.03PTLLEIWUBIYUFA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-methyl-2-{[1-(3-{[6-(phenylcarbonyl)-1-propylnaphthalen-2-yl]oxy}propyl)-1H-indol-4-yl]oxy}propanoic acid
OpenEye OEToolkits 1.5.02-methyl-2-[1-[3-[6-(phenylcarbonyl)-1-propyl-naphthalen-2-yl]oxypropyl]indol-4-yl]oxy-propanoic acid

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PDB-2hwr:
Structural basis for the structure-activity relationships of Peroxisome Proliferator-Activated Receptor agonists

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