POSTECH Emblem
POSTECH Chemistry
Molecular Catalyst Design Lab
포스텍분자촉매설계연구실
Resources / Utility

SMILES to 3D

Generate a molecular structure from a SMILES string, inspect it in 3D, and download Cartesian coordinates.

← Back to Resources

One connected organic molecule · Up to 100 heavy atoms · Metals are not supported · Only closed shell organic molecules are available

In ChemDraw, select your molecule and press Ctrl + Alt + C to copy it as SMILES, then paste it into the input above.

OpenChemLib generates one 3D conformer in your browser. Your SMILES input is not sent to a structure-generation server.

This is an initial geometry, without a separate force-field or DFT optimization step. Metal complexes, radicals, and disconnected salts are not supported. Specify stereochemistry in your SMILES; unspecified stereocenters may produce one possible configuration.

Hydrogens are included in XYZ exports. Coordinates are in Å. XYZ does not encode bond orders or spin multiplicity.

3D preview

Loading 3D viewer…

Drag to rotate · Scroll or pinch to zoom