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- ChemComp-CQV: 5-butylpyridine-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: CQV
NameName: 5-butylpyridine-2-carboxylic acid
Commentantibiotic*YM

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Chemical information

Composition
Formula: C10H13NO2 / Number of atoms: 26 / Formula weight: 179.216 / Formal charge: 0
Others

6b56

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CQV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B56
History
Create componentSep 29, 2017
Initial releaseOct 3, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01C(c1ncc(CCCC)cc1)(O)=O
CACTVS 3.385CCCCc1ccc(nc1)C(O)=O
OpenEye OEToolkits 2.0.6CCCCc1ccc(nc1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCc1ccc(nc1)C(O)=O
OpenEye OEToolkits 2.0.6CCCCc1ccc(nc1)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)

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InChIKey

InChI 1.03DGMPVYSXXIOGJY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-butylpyridine-2-carboxylic acid
OpenEye OEToolkits 2.0.65-butylpyridine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6b56:
Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 5-butylpyridine-2-carboxylic acid

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