Cortexa research tool·structure·pdbe_graph

PDBe Get Compound Details

Get detailed chemical compound information from the PDBe Graph API by chemical component ID (3-letter code). Returns chemical formula, molecular weight, SMILES, InChI, InChIKey, systematic names, cross-references to DrugBank/PubChem/ClinicalTrials, and stereoisomer information. More comprehensive than compound name search. Example: 'ATP' returns adenosine-5'-triphosphate with formula C10H16N5O13P3, weight 507.181, DrugBank DB00171, PubChem 5957.

Livelast probed 2026-04-30 23:07Z· 88msCortexa

Status

The most recent probe succeeded. Safe to call from the agent today.

Last probed: 1d ago
Last success: 1d ago
Last latency: 88ms

Schema

JSON Schema the agent (or your API call) must match.

{
  "properties": {
    "comp_id": {
      "description": "Chemical component identifier (3-letter PDB ligand code, uppercase). Examples: 'ATP' (adenosine triphosphate), 'HEM' (protoporphyrin IX containing FE), 'NAD' (nicotinamide-adenine-dinucleotide), 'FAD' (flavin-adenine dinucleotide), 'REA' (retinoic acid).",
      "type": "string"
    }
  },
  "required": [
    "comp_id"
  ],
  "type": "object"
}

Examples (1)

Default PDBe Get Compound Details call

public-safeinput

{
  "comp_id": ""
}

Expected response keys: success

Anonymous-safe example. Rate-limited; no sign-in required.

Identifiers

Catalog ID: tu_PDBe_get_compound_details
Tool name: PDBe_get_compound_details
Added: 2026-04-30 22:47Z
Tags: tooluniverse

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