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- ChemComp-5BC: (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5BC
NameName: (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid

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Chemical information

Composition
Formula: C35H33NO5 / Number of atoms: 74 / Formula weight: 547.64 / Formal charge: 0
Others

3noa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5BC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NOA
History
Create componentJul 2, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 12.01O=C(c2ccc(c1ccccc1)cc2)c5ccc(OCCCOc3cc4c(cc3)n(cc4)CC(=O)O)c(c5)CCC
CACTVS 3.370CCCc1cc(ccc1OCCCOc2ccc3n(CC(O)=O)ccc3c2)C(=O)c4ccc(cc4)c5ccccc5
OpenEye OEToolkits 1.7.0CCCc1cc(ccc1OCCCOc2ccc3c(c2)ccn3CC(=O)O)C(=O)c4ccc(cc4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.370CCCc1cc(ccc1OCCCOc2ccc3n(CC(O)=O)ccc3c2)C(=O)c4ccc(cc4)c5ccccc5
OpenEye OEToolkits 1.7.0CCCc1cc(ccc1OCCCOc2ccc3c(c2)ccn3CC(=O)O)C(=O)c4ccc(cc4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C35H33NO5/c1-2-7-29-22-30(35(39)27-12-10-26(11-13-27)25-8-4-3-5-9-25)14-17-33(29)41-21-6-20-40-31-15-16-32-28(23-31)18-19-36(32)24-34(37)38/h3-5,8-19,22-23H,2,6-7,20-21,24H2,1H3,(H,37,38)

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InChIKey

InChI 1.03KDJDNXXKJABUHE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid
OpenEye OEToolkits 1.7.02-[5-[3-[4-(4-phenylphenyl)carbonyl-2-propyl-phenoxy]propoxy]indol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3noa:
Crystal structure of human PPAR-gamma ligand binding domain complex with a potency improved agonist

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