PDBx/mmCIF
A Member of the wwPDB

Data Category pdbx_investigation_entity_nonpoly

Browse:

General

Category name
pdbx_investigation_entity_nonpoly
Required in PDB entries
no
Category group membership
investigation_sample_group
Used in current PDB entries
No

Category Relationship Diagrams

70
View full category relationship diagram including all dictionary data categories

Category Description 

               The PDBX_INVESTIGATION_ENTITY_NONPOLY category records information about the small molecules /  non-polymers present
               in the sample and includes information such as name, molecular weight, an InChI and InChIkey descriptor. 
               This can include sample buffer components, protein crystallization conditions, additatives, ligands that co-exist with protein 
               (e.g. heme for hemoglobin), cryoprotectant agents, etc, etc.

Category Example

View/hide Example 
 
loop_
_pdbx_investigation_entity_nonpoly.nonpoly_entity_id 
_pdbx_investigation_entity_nonpoly.name                
_pdbx_investigation_entity_nonpoly.chem_comp_id
_pdbx_investigation_entity_nonpoly.formula 
_pdbx_investigation_entity_nonpoly.formula_weight 
_pdbx_investigation_entity_nonpoly.inchi_descriptor
_pdbx_investigation_entity_nonpoly.inchi_descriptor_software
_pdbx_investigation_entity_nonpoly.inchi_descriptor_software_version
_pdbx_investigation_entity_nonpoly.inchikey
_pdbx_investigation_entity_nonpoly.inchikey_software
_pdbx_investigation_entity_nonpoly.inchikey_software_version
_pdbx_investigation_entity_nonpoly.isomeric_smiles
_pdbx_investigation_entity_nonpoly.isomeric_smiles_software
_pdbx_investigation_entity_nonpoly.isomeric_smiles_software_version
_pdbx_investigation_entity_nonpoly.cas_identifier
1 'Tris Buffer'        TRS 'C4 H12 N O3'   122.143 'InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1'                   INCHI  1.03  LENZDBCJOHFCAS-UHFFFAOYSA-O  INCHI  1.03  '[NH3+]C(CO)(CO)CO'         CACTVS  3.341   77-86-1
2 'MOPS Buffer'        MPO 'C7 H15 N O4 S' 209.263 'InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)' INCHI  1.03  DVLFYONBTKHTER-UHFFFAOYSA-N  INCHI  1.03  'O[S](=O)(=O)CCCN1CCOCC1'   CACTVS  3.341   1132-61-2
3 'DTT'                DTT 'C4 H10 O2 S2'  154.251 'InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1'           INCHI  1.03  VHJLVAABSRFDPM-IMJSIDKUSA-N  INCHI  1.03  'O[C@@H](CS)[C@@H](O)CS'    CACTVS  3.341   3483-12-3
4 'CALCIUM ION'        CA   Ca              40.078 'InChI=1S/Ca/q+2'                                                        INCHI  1.03  BHPQYMZQTOCNFJ-UHFFFAOYSA-N  INCHI  1.03  '[Ca++]'                    CACTVS  3.341   ?
5 'MAGNESIUM ION'      MG   Mg              24.305 'InChI=1S/Mg/q+2'                                                        INCHI  1.03  JLVVSXFLKOJNIY-UHFFFAOYSA-N  INCHI  1.03  '[Mg++]'                    CACTVS  3.341   ?
6 'TRIETHYLENE GLYCOL' PGE 'C6 H14 O4'     150.173 'InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2'                     INCHI  1.03  ZIBGPFATKBEMQZ-UHFFFAOYSA-N  INCHI  1.03  CCOCCOCCO                   CACTVS  3.341   ?
7  water               HOH 'H2 O'           18.015 'InChI=1S/H2O/h1H2'                                                      INCHI  1.03  XLYOFNOQVPJJNP-UHFFFAOYSA-N  INCHI  1.03  O                           CACTVS  3.341   ?
#

Key Data Items

Category Data Items

View/hide item list