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- ChemComp-L19: 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: L19
NameName: 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid

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Chemical information

Composition
Formula: C26H24N2O3 / Number of atoms: 55 / Formula weight: 412.48 / Formal charge: 0
Others

5d47

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L19 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D47
History
Create componentAug 12, 2015
Initial releaseJun 22, 2016
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 12.01O=C(O)CCn1c5c(c(c1c2ccccc2)c3c(cncc3)OC)cc(C4CC4)cc5
CACTVS 3.385COc1cnccc1c2c3cc(ccc3n(CCC(O)=O)c2c4ccccc4)C5CC5
OpenEye OEToolkits 1.9.2COc1cnccc1c2c3cc(ccc3n(c2c4ccccc4)CCC(=O)O)C5CC5

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SMILES CANONICAL

CACTVS 3.385COc1cnccc1c2c3cc(ccc3n(CCC(O)=O)c2c4ccccc4)C5CC5
OpenEye OEToolkits 1.9.2COc1cnccc1c2c3cc(ccc3n(c2c4ccccc4)CCC(=O)O)C5CC5

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InChI

InChI 1.03InChI=1S/C26H24N2O3/c1-31-23-16-27-13-11-20(23)25-21-15-19(17-7-8-17)9-10-22(21)28(14-12-24(29)30)26(25)18-5-3-2-4-6-18/h2-6,9-11,13,15-17H,7-8,12,14H2,1H3,(H,29,30)

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InChIKey

InChI 1.03XQDGPJKJSHQJFB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid
OpenEye OEToolkits 1.9.23-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-indol-1-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-5d47:
Crystal Structure of FABP4 in complex with 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl] propanoic acid

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