PDBe Get Compound Summary
Get detailed chemical compound information from PDBe by PDB chemical component ID (3-letter code). Returns molecular formula, weight, formal charge, compound type, InChI identifier, InChI key, SMILES representations, systematic IUPAC names, and cross-references to PubChem, DrugBank, EPA CompTox, ClinicalTrials, and other chemical databases. Essential for studying protein-ligand interactions, drug binding, or identifying compounds in crystal structures. Example: 'ATP' returns adenosine-5'-tripho…
Overview
Get detailed chemical compound information from PDBe by PDB chemical component ID (3-letter code). Returns molecular formula, weight, formal charge, compound type, InChI identifier, InChI key, SMILES representations, systematic IUPAC names, and cross-references to PubChem, DrugBank, EPA CompTox, ClinicalTrials, and other chemical databases. Essential for studying protein-ligand interactions, drug binding, or identifying compounds in crystal structures. Example: 'ATP' returns adenosine-5'-triphosphate (C10H16N5O13P3, 507.18 Da, linked to DrugBank DB00171 and PubChem 5957); 'HEM' returns protoporphyrin IX containing Fe (616.49 Da); 'CFF' returns caffeine (194.19 Da).
Schema
JSON Schema the agent (or your API call) must match.
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Examples (1)
Default PDBe Get Compound Summary call
Public-safe example · rate-limited
Identifiers
- Catalog ID
- tu_PDBe_get_compound_summary
- Tool name
- PDBe_get_compound_summary
- Added
- 2026-04-30 22:47Z
- Tags
- tooluniverse