Canonical SMILES

This section provides a some examples of molecule common names.

IUPAC (International Union of Pure and Applied Chemistry) - IUPAC is a naming convention that can name any chemical uniquely. IUPAC names are aimed at humans, not computers: Chemists versed in IUPAC nomenclature (which is widely taught) can read an IUPAC name and visualize or draw the molecule.

Here is a list of SMILES of some molecules.

Common     Canonical
Name       SMILES
------     ------
Alcohol    CCO
Aspirin    CC(=O)OC1=CC=CC=C1C(=O)O
Caffeine   CN1C=NC2=C1C(=O)N(C(=O)N2C)C

You can use to find the Canonical SMILES of a given molecule.

Table of Contents

 About This Book

 Introduction of Molecules

Molecule Names and Identifications

 Molecule Common Names

 InChI (International Chemical Identifier)

 InChIKey - InChI Hash String

 IUPAC Nomenclature

Canonical SMILES

 Molecule Mass and Weight

 Protein and Amino Acid

 Nucleobase, Nucleoside, Nucleotide, DNA and RNA

 Gene and Chromosome

 Protein Kinase (PK)

 SDF (Structure Data File)

 RDKit: Open-Source Cheminformatics Software

 PyMol Installation

 PyMol GUI and CLI

 PyMol Selections

 PyMol Editing Functions

 PyMol Measurement Functions

 PyMol Movie Functions

 PyMol Python Integration

 PyMol Object Functions

 ChEMBL Database - European Molecular Biology Laboratory

 PubChem Database - National Library of Medicine

 PDB (Protein Data Bank)

 INSDC (International Nucleotide Sequence Database Collaboration)

 HGNC (HUGO Gene Nomenclature Committee)

 Resources and Tools

 Molecule Related Terminologies


 Full Version in PDF/EPUB