Get Compound 3D Structure
pubchem_get_compound_3d_structureRetrieve a compound's default 3D conformer, returning atomic coordinates and bonds as JSON or raw SDF for docking or rendering.
Instructions
Get a compound's default 3D conformer — atomic coordinates and bonds — for one CID. format="json" (default) returns parsed atoms and bonds the model can reason over directly; format="sdf" returns the raw V2000 SDF text for passthrough to docking, rendering, or conformer tools. Optionally lists alternate conformer IDs. Not every compound has computed 3D coordinates (large molecules, mixtures, and some salts do not).
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cid | Yes | PubChem Compound ID. Resolve from name/SMILES with pubchem_search_compounds. | |
| format | No | Output format. "json" (default) returns parsed atoms and bonds. "sdf" returns the raw V2000 SDF text for passthrough to other tools. | json |
| includeAlternateConformerIds | No | List the IDs of additional computed conformers beyond the default. Adds one extra API call. Default: false. |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cid | Yes | PubChem Compound ID. | |
| conformerId | No | Default (primary) conformer ID. Present when includeAlternateConformerIds is set. | |
| atomCount | Yes | Number of atoms in the conformer. | |
| bondCount | Yes | Number of bonds in the conformer. | |
| atoms | No | Parsed atoms. Populated when format="json". | |
| bonds | No | Parsed bonds. Populated when format="json". | |
| sdf | No | Raw V2000 SDF text. Populated when format="sdf". | |
| alternateConformerIds | No | Conformer IDs beyond the default. Present when includeAlternateConformerIds is set and alternates exist. |