data_DG2
#

_chem_comp.id                                   DG2
_chem_comp.name                                 "(2R)-2,3-diphosphoglyceric acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C3 H8 O10 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;2,3-Bisphosphoglyceric acid; 2,3-bisphosphoglycerate; 2,3-BPG; 2,3-diphosphoglyceric acid; 2,3-diphosphoglycerate;
2,3-DPG; (2~{R})-2,3-diphosphonooxypropanoic acid
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       266.037
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DG2
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       3FDZ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
DG2  C3   C1   C  0  1  N  N  R  -0.377  -20.014  29.452  -0.692  -0.786   0.578  C3   DG2   1  
DG2  C4   C2   C  0  1  N  N  N  -0.630  -20.197  27.946   0.630  -0.136   0.993  C4   DG2   2  
DG2  O2   O1   O  0  1  N  N  N   0.947  -20.504  29.861  -1.384   0.079  -0.325  O2   DG2   3  
DG2  O5   O2   O  0  1  N  N  N  -1.982  -19.815  27.603   1.483  -0.020  -0.147  O5   DG2   4  
DG2  O7   O3   O  0  1  N  N  N   0.283  -17.674  29.418  -0.689  -2.250  -1.268  O7   DG2   5  
DG2  O8   O4   O  0  1  N  N  N  -1.746  -18.179  30.132   0.142  -3.109   0.590  O8   DG2   6  
DG2  O9   O5   O  0  1  N  N  N   2.567  -20.912  31.664  -2.773   1.658   1.253  O9   DG2   7  
DG2  O10  O6   O  0  1  N  N  N   0.161  -21.710  31.850  -3.372   1.495  -1.302  O10  DG2   8  
DG2  O11  O7   O  0  1  N  N  N   1.762  -22.811  30.206  -3.782  -0.436   0.270  O11  DG2   9  
DG2  P1   P1   P  0  1  N  N  N   1.391  -21.571  30.986  -2.848   0.675  -0.020  P1   DG2  10  
DG2  C7   C3   C  0  1  N  N  N  -0.615  -18.525  29.694  -0.413  -2.102  -0.101  C7   DG2  11  
DG2  P6   P2   P  0  1  N  N  N  -2.488  -19.832  26.074   2.958   0.621  -0.077  P6   DG2  12  
DG2  O15  O8   O  0  1  N  N  N  -1.633  -18.855  25.302   2.879   1.978   0.507  O15  DG2  13  
DG2  O14  O9   O  0  1  N  N  N  -3.947  -19.456  26.149   3.902  -0.305   0.842  O14  DG2  14  
DG2  O13  O10  O  0  1  N  N  N  -2.246  -21.242  25.593   3.576   0.710  -1.561  O13  DG2  15  
DG2  H1   H1   H  0  1  N  N  N  -1.149  -20.577  29.997  -1.307  -0.956   1.461  H1   DG2  16  
DG2  H2   H2   H  0  1  N  N  N  -0.475  -21.253  27.680   0.434   0.854   1.404  H2   DG2  17  
DG2  H3   H3   H  0  1  N  N  N   0.076  -19.569  27.383   1.116  -0.753   1.749  H3   DG2  18  
DG2  H4   H4   H  0  1  N  N  N  -1.782  -17.233  30.205   0.302  -3.935   0.112  H4   DG2  19  
DG2  H5   H5   H  0  1  N  N  N   3.358  -21.405  31.477  -2.178   2.411   1.133  H5   DG2  20  
DG2  H6   H6   H  0  1  N  N  N  -0.193  -22.587  31.759  -4.250   1.883  -1.189  H6   DG2  21  
DG2  H7   H7   H  0  1  N  N  N  -4.089  -18.641  25.683   3.999  -1.211   0.518  H7   DG2  22  
DG2  H8   H8   H  0  1  N  N  N  -1.600  -21.233  24.896   4.465   1.088  -1.595  H8   DG2  23  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
DG2  O15  P6   DOUB  N  N   1  
DG2  O13  P6   SING  N  N   2  
DG2  P6   O14  SING  N  N   3  
DG2  P6   O5   SING  N  N   4  
DG2  O5   C4   SING  N  N   5  
DG2  C4   C3   SING  N  N   6  
DG2  O7   C7   DOUB  N  N   7  
DG2  C3   C7   SING  N  N   8  
DG2  C3   O2   SING  N  N   9  
DG2  C7   O8   SING  N  N  10  
DG2  O2   P1   SING  N  N  11  
DG2  O11  P1   DOUB  N  N  12  
DG2  P1   O9   SING  N  N  13  
DG2  P1   O10  SING  N  N  14  
DG2  C3   H1   SING  N  N  15  
DG2  C4   H2   SING  N  N  16  
DG2  C4   H3   SING  N  N  17  
DG2  O8   H4   SING  N  N  18  
DG2  O9   H5   SING  N  N  19  
DG2  O10  H6   SING  N  N  20  
DG2  O14  H7   SING  N  N  21  
DG2  O13  H8   SING  N  N  22  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
DG2  InChI             InChI                 1.03   "InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1"  
DG2  InChIKey          InChI                 1.03   XOHUEYCVLUUEJJ-UWTATZPHSA-N  
DG2  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)[C@@H](CO[P](O)(O)=O)O[P](O)(O)=O"  
DG2  SMILES            CACTVS                3.385  "OC(=O)[CH](CO[P](O)(O)=O)O[P](O)(O)=O"  
DG2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O"  
DG2  SMILES            "OpenEye OEToolkits"  2.0.5  "C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          DG2
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "(2~{R})-2,3-diphosphonooxypropanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DG2  "Create component"               1999-07-08  RCSB  
DG2  "Modify descriptor"              2011-06-04  RCSB  
DG2  "Modify model coordinates code"  2016-07-13  RCSB  
DG2  "Modify synonyms"                2020-06-05  PDBE  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  DG2  "2,3-Bisphosphoglyceric acid"               ?  ?  
2  DG2  "2,3-bisphosphoglycerate"                   ?  ?  
3  DG2  "2,3-BPG"                                   ?  ?  
4  DG2  "2,3-diphosphoglyceric acid"                ?  ?  
5  DG2  "2,3-diphosphoglycerate"                    ?  ?  
6  DG2  "2,3-DPG"                                   ?  ?  
7  DG2  "(2~{R})-2,3-diphosphonooxypropanoic acid"  ?  ?  
##
