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- ChemComp-16V: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 16V
NameName: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid

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Chemical information

Composition
Formula: C15H17FN2O3 / Number of atoms: 38 / Formula weight: 292.305 / Formal charge: 0
Others

4hiq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 16V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HIQ
History
Create componentOct 24, 2012
Initial releaseJun 5, 2013
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)c2cc(OCCCc1c(nnc1C)C)c(F)cc2
CACTVS 3.370Cc1[nH]nc(C)c1CCCOc2cc(ccc2F)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(n[nH]1)C)CCCOc2cc(ccc2F)C(=O)O

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SMILES CANONICAL

CACTVS 3.370Cc1[nH]nc(C)c1CCCOc2cc(ccc2F)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(n[nH]1)C)CCCOc2cc(ccc2F)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)

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InChIKey

InChI 1.03WBFUHHBPNXWNCC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
OpenEye OEToolkits 1.7.63-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluoranyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-4hiq:
The Structure of V122I Mutant Transthyretin in Complex with AG10

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