data_0K2
# 
_chem_comp.id                                    0K2 
_chem_comp.name                                  "4-oxobutyl trihydrogen diphosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 O8 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-27 
_chem_comp.pdbx_modified_date                    2012-08-31 
_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                        248.065 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0K2 
_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        3UWM 
_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 
0K2 O20 O20 O 0 1 N N N -40.881 0.973  16.349 -3.507 0.114  1.295  O20 ALD 1  
0K2 P17 P17 P 0 1 N N N -39.640 0.817  17.141 -3.210 -0.459 -0.036 P17 ALD 2  
0K2 O18 O18 O 0 1 N N N -38.486 1.745  16.740 -3.766 -1.968 -0.107 O18 ALD 3  
0K2 O19 O19 O 0 1 N N N -40.032 1.131  18.598 -3.923 0.429  -1.174 O19 ALD 4  
0K2 O16 O16 O 0 1 N N N -38.858 -0.611 17.159 -1.618 -0.462 -0.277 O16 ALD 5  
0K2 P13 P13 P 0 1 N N N -39.432 -2.114 16.864 -0.436 0.579  0.054  P13 ALD 6  
0K2 O15 O15 O 0 1 N N N -40.812 -2.299 17.198 -0.598 1.087  1.435  O15 ALD 7  
0K2 O14 O14 O 0 1 N N N -38.328 -3.025 17.523 -0.499 1.810  -0.982 O14 ALD 8  
0K2 O29 O29 O 0 1 N N N -39.452 -2.263 15.260 0.986  -0.163 -0.080 O29 ALD 9  
0K2 C28 C28 C 0 1 N N N -38.267 -2.523 14.415 2.227  0.464  0.251  C28 ALD 10 
0K2 C27 C27 C 0 1 N N N -37.107 -1.486 14.657 3.375  -0.517 0.008  C27 ALD 11 
0K2 C30 C30 C 0 1 N N N -37.251 -0.209 13.895 4.704  0.155  0.363  C30 ALD 12 
0K2 C13 C13 C 0 1 N N N -36.341 0.830  14.005 5.835  -0.811 0.123  C13 ALD 13 
0K2 O33 O33 O 0 1 N N N -36.043 1.329  15.259 6.753  -0.499 -0.597 O33 ALD 14 
0K2 H1  H1  H 0 1 N N N -38.760 2.297  16.017 -4.721 -2.043 0.029  H1  ALD 15 
0K2 H2  H2  H 0 1 N N N -40.957 1.345  18.639 -3.771 0.111  -2.075 H2  ALD 16 
0K2 H3  H3  H 0 1 N N N -38.739 -3.644 18.115 -0.399 1.550  -1.908 H3  ALD 17 
0K2 H4  H4  H 0 1 N N N -38.570 -2.471 13.359 2.365  1.347  -0.373 H4  ALD 18 
0K2 H5  H5  H 0 1 N N N -37.890 -3.532 14.639 2.216  0.758  1.300  H5  ALD 19 
0K2 H6  H6  H 0 1 N N N -36.158 -1.957 14.362 3.237  -1.400 0.631  H6  ALD 20 
0K2 H7  H7  H 0 1 N N N -37.079 -1.245 15.730 3.386  -0.811 -1.042 H7  ALD 21 
0K2 H8  H8  H 0 1 N N N -38.228 0.209  14.181 4.842  1.038  -0.261 H8  ALD 22 
0K2 H9  H9  H 0 1 N N N -37.269 -0.488 12.831 4.693  0.449  1.412  H9  ALD 23 
0K2 H10 H10 H 0 1 N N N -35.872 1.244  13.125 5.825  -1.782 0.595  H10 ALD 24 
# 
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 
0K2 C30 C13 SING N N 1  
0K2 C30 C27 SING N N 2  
0K2 C13 O33 DOUB N N 3  
0K2 C28 C27 SING N N 4  
0K2 C28 O29 SING N N 5  
0K2 O29 P13 SING N N 6  
0K2 O20 P17 DOUB N N 7  
0K2 O18 P17 SING N N 8  
0K2 P13 O16 SING N N 9  
0K2 P13 O15 DOUB N N 10 
0K2 P13 O14 SING N N 11 
0K2 P17 O16 SING N N 12 
0K2 P17 O19 SING N N 13 
0K2 O18 H1  SING N N 14 
0K2 O19 H2  SING N N 15 
0K2 O14 H3  SING N N 16 
0K2 C28 H4  SING N N 17 
0K2 C28 H5  SING N N 18 
0K2 C27 H6  SING N N 19 
0K2 C27 H7  SING N N 20 
0K2 C30 H8  SING N N 21 
0K2 C30 H9  SING N N 22 
0K2 C13 H10 SING N N 23 
# 
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 
0K2 SMILES           ACDLabs              12.01 "O=P(O)(O)OP(=O)(OCCCC=O)O"                                                           
0K2 InChI            InChI                1.03  "InChI=1S/C4H10O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h3H,1-2,4H2,(H,9,10)(H2,6,7,8)" 
0K2 InChIKey         InChI                1.03  NNKWBPRTAQVCDC-UHFFFAOYSA-N                                                           
0K2 SMILES_CANONICAL CACTVS               3.370 "O[P](O)(=O)O[P](O)(=O)OCCCC=O"                                                       
0K2 SMILES           CACTVS               3.370 "O[P](O)(=O)O[P](O)(=O)OCCCC=O"                                                       
0K2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CC=O)COP(=O)(O)OP(=O)(O)O"                                                         
0K2 SMILES           "OpenEye OEToolkits" 1.7.6 "C(CC=O)COP(=O)(O)OP(=O)(O)O"                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
0K2 "SYSTEMATIC NAME" ACDLabs              12.01 "4-oxobutyl trihydrogen diphosphate"                
0K2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-oxidanylidenebutyl phosphono hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0K2 "Create component" 2012-01-27 RCSB 
0K2 "Initial release"  2012-08-31 RCSB 
# 
