Table 3 Details of enrichments and associated files for CCD, PRD or CLC identifiers generated by the PDBeChem pipeline using PDBe CCDUtils
File suffix | Description | Available for |
|---|---|---|
.cif | Standard wwPDB CCD file with enriched data: UniChem cross-references, RDKit-generated conformers, physicochemical properties, 2D coordinates, scaffolds, fragments | CLC, PRD, CCD |
_ideal.pdb | Ideal coordinates in PDB format | PRD, CCD |
_ideal_alt.pdb | Ideal coordinates with alternate names of atom | PRD, CCD |
_model.pdb | Model coordinates | CLC, PRD, CCD |
_model_alt.pdb | Model coordinates with alternate names of atoms | PRD, CCD |
_N.svg | 2D depictions in N x N pixels. Where N is 100, 200, 300, 400, or 500 | CLC, PRD, CCD |
_N_names.svg | 2D depictions in N x N pixels with atom names. Where N is 100, 200, 300, 400, or 500 | CLC, PRD, CCD |
_model.sdf | Model coordinates in SDF format | CLC, PRD, CCD |
_ideal.sdf | Ideal coordinates in SDF format | PRD, CCD |
.cml | Model coordinates in CML format | CLC, PRD, CCD |
_annotation.json | 2D depiction in JSON format with annotations | CLC, PRD, CCD |