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- ChemComp-V77: {[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: V77
NameName: {[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid

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Chemical information

Composition
Formula: C16H23ClO3 / Number of atoms: 43 / Formula weight: 298.805 / Formal charge: 0
Others

6ms7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V77 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MS7
History
Create componentOct 17, 2018
Initial releaseOct 23, 2019
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 12.01c1c(ccc(C(CCCCCCC)OCC(=O)O)c1)Cl
CACTVS 3.385CCCCCCC[CH](OCC(O)=O)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.6CCCCCCCC(c1ccc(cc1)Cl)OCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCC[C@H](OCC(O)=O)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.6CCCCCCC[C@@H](c1ccc(cc1)Cl)OCC(=O)O

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InChI

InChI 1.03InChI=1S/C16H23ClO3/c1-2-3-4-5-6-7-15(20-12-16(18)19)13-8-10-14(17)11-9-13/h8-11,15H,2-7,12H2,1H3,(H,18,19)/t15-/m0/s1

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InChIKey

InChI 1.03AYARWYQDJCOTIK-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid
OpenEye OEToolkits 2.0.62-[(1~{S})-1-(4-chlorophenyl)octoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-6ms7:
Peroxisome proliferator-activated receptor gamma ligand binding domain in complex with a novel selective PPAR-gamma modulator VSP-77

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