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).
Status
The most recent probe succeeded. Safe to call from the agent today.
- Last probed
- 1d ago
- Last success
- 1d ago
- Last latency
- 95ms
Schema
JSON Schema the agent (or your API call) must match.
{
"properties": {
"comp_id": {
"description": "PDB chemical component ID (3-letter code). Examples: 'ATP', 'HEM' (heme), 'NAG' (N-acetylglucosamine), 'CFF' (caffeine), 'GOL' (glycerol), 'ZN' (zinc ion), 'FAD', 'NAD'. Case-insensitive.",
"type": "string"
}
},
"required": [
"comp_id"
],
"type": "object"
}Examples (1)
Default PDBe Get Compound Summary call
{
"comp_id": ""
}Anonymous-safe example. Rate-limited; no sign-in required.
Identifiers
- Catalog ID
- tu_PDBe_get_compound_summary
- Tool name
- PDBe_get_compound_summary
- Added
- 2026-04-30 22:47Z
- Tags
- tooluniverse