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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Pyridine
Pyridine synonyms
pyridine; PYRIDINE-RING; Azabenzene; Pirydyna [Polish]; Piridina [Italian]; Azine; PYRIDINE; Pyridine; PLA; py; Pyridine [UN1282] [Flammable liquid]
Molecular Formula: C5 H5 N
Natural Isotopic Abundance Mass: 79.0999
Mono-Isotopic Molecular Masses:
- C12N14: 79.0421991657
- C13N14: 84.0589733547
- C12N15: 80.0392340589
- C13N15: 85.0560082479
InChI String: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
canonical and isomeric SMILES: C1=CC=NC=C1
PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
pyridine
PubChem Compound (CID): 1049
KEGG: Compound ID C00747
CAS Registry IDs: 15598-34-2 85404-19-9 18820-82-1 163392-20-9 152758-95-7 85404-20-2 6999-00-4 32001-55-1 628-13-7 45410-39-7 62301-32-0 543-54-4 110-86-1 82005-06-9
PDB Chemical Component 0PY
Miscellaneous Databases and IDs: Sigma-Aldrich 270970_ALDRICH ChEBI CHEBI:16227 ChemBank NCIOpen2_007999 HSDB 118 BioCyc PYRIDINE-RING ChemIDplus 000110861 Caswell No. 717 ChemSpider 11184987 MMDB 15705.71 EINECS 203-809-9 CCRIS 2926 NMRShiftDB 10017437 EPA Pesticide Chemical Code 069202 EPA DSSTox 1924 ZINC ZINC00895354 ChemDB 3969575 NCGC NCGC00091476-01 NIST Chemistry WebBook 3833031667
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773