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- ChemComp-8VL: 4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8VL
NameName: 4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid

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Chemical information

Composition
Formula: C24H21BrN2O3 / Number of atoms: 51 / Formula weight: 465.339 / Formal charge: 0
Others

5yhl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8VL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YHL
History
Create componentOct 4, 2017
Initial releaseDec 5, 2018
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

CACTVS 3.385C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23
OpenEye OEToolkits 2.0.6CC(c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N

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SMILES CANONICAL

CACTVS 3.385C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23
OpenEye OEToolkits 2.0.6C[C@H](c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N

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InChI

InChI 1.03InChI=1S/C24H21BrN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1

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InChIKey

InChI 1.03MCJIJRUBPRBSIT-OAHLLOKOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[2-[[(2~{R})-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid

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PDB entries

Showing all 1 items

PDB-5yhl:
Crystal structure of the human prostaglandin E receptor EP4 in complex with Fab and an antagonist Br-derivative

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