ChemBuild

CcpNmr ChemBuild is a graphical tool to construct chemical compound definitions for NMR and is distributed as part of CcpNmr Analysis Version 3. ChemBuild was specifically created to handle concepts such as protonation variants, magnetic equivalence and pseudoatoms which are required for NMR resonance assignment and structure calculation. In addition to supporting the .pdb, .mol .mol2, InChI and SMILES formats, ChemBuild can read and write CCPN chemical component XML files, which store NMR-aware information. This allows compounds generated in ChemBuild to be imported into CcpNmr Analysis. 

Chembuild screen capture showing molecule structures

Build small molecule structures or amino acid variants

Build bespoke small molecules as you would in ChemDraw or adapt standard amino acids, sugars, nucleic acids and other small biomolecules. You can also start from molecules imported from SMILES or InChI strings, or .pdb, .mol or .mol2 files.

Detail of screen capture showing the addition of NMR properties

Add NMR properties

Choose your protonation state, group atoms to be represented by pseudoatoms or set atoms as being NMR-equivalent or prochiral.

Chembuild screen capture showing the export function

Export structures for use in CcpNmr Analysis

By exporting your structures as CCPN ChemComp files, you can then import them as Chains into CcpNmr Analysis and also use them as a basis for NmrChains.

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