data_0CN
# 
_chem_comp.id                                    0CN 
_chem_comp.name                                  "buta-2,3-dien-1-yl trihydrogen diphosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-12-15 
_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                        230.050 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0CN 
_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        3UV7 
_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 
0CN O15 O15 O 0 1 N N N -24.869 -2.309 -16.758 0.080  2.227  -0.156 O15 0CN 1  
0CN P13 P13 P 0 1 N N N -26.231 -2.043 -16.318 -0.105 0.655  0.138  P13 0CN 2  
0CN O14 O14 O 0 1 N N N -27.251 -2.992 -16.849 -0.113 0.424  1.600  O14 0CN 3  
0CN O16 O16 O 0 1 N N N -26.774 -0.560 -16.525 1.112  -0.163 -0.527 O16 0CN 4  
0CN P17 P17 P 0 1 N N N -25.999 0.816  -16.568 2.636  -0.448 -0.094 P17 0CN 5  
0CN O19 O19 O 0 1 N N N -25.730 1.051  -18.019 3.219  0.777  0.498  O19 0CN 6  
0CN O18 O18 O 0 1 N N N -24.811 0.751  -15.747 2.672  -1.638 0.990  O18 0CN 7  
0CN O20 O20 O 0 1 N N N -26.972 1.741  -16.099 3.491  -0.876 -1.390 O20 0CN 8  
0CN O29 O29 O 0 1 N N N -26.090 -2.245 -14.798 -1.498 0.150  -0.492 O29 0CN 9  
0CN C28 C28 C 0 1 N N N -27.184 -2.347 -13.902 -2.771 0.609  -0.034 C28 0CN 10 
0CN C27 C27 C 0 1 N N N -27.982 -1.094 -13.895 -3.862 -0.056 -0.832 C27 0CN 11 
0CN C30 C30 C 0 1 N N N -29.339 -1.162 -14.130 -4.811 -0.715 -0.221 C30 0CN 12 
0CN C13 C13 C 0 1 N N N -30.721 -1.206 -14.370 -5.759 -1.374 0.391  C13 0CN 13 
0CN H1  H1  H 0 1 N N N -24.863 -3.069 -17.328 0.094  2.452  -1.096 H1  0CN 14 
0CN H2  H2  H 0 1 N N N -24.042 0.873  -16.292 2.306  -2.473 0.669  H2  0CN 15 
0CN H3  H3  H 0 1 N N N -27.240 2.308  -16.812 4.421  -1.064 -1.203 H3  0CN 16 
0CN H4  H4  H 0 1 N N N -27.828 -3.182 -14.214 -2.889 0.360  1.021  H4  0CN 17 
0CN H5  H5  H 0 1 N N N -26.802 -2.537 -12.888 -2.835 1.690  -0.161 H5  0CN 18 
0CN H6  H6  H 0 1 N N N -27.506 -0.143 -13.708 -3.861 0.012  -1.910 H6  0CN 19 
0CN H10 H10 H 0 1 N N N -31.409 -1.326 -13.546 -5.639 -2.428 0.596  H10 0CN 20 
0CN H11 H11 H 0 1 N N N -31.097 -1.120 -15.379 -6.663 -0.865 0.692  H11 0CN 21 
# 
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 
0CN O19 P17 DOUB N N 1  
0CN O14 P13 DOUB N N 2  
0CN O15 P13 SING N N 3  
0CN P17 O16 SING N N 4  
0CN P17 O20 SING N N 5  
0CN P17 O18 SING N N 6  
0CN O16 P13 SING N N 7  
0CN P13 O29 SING N N 8  
0CN O29 C28 SING N N 9  
0CN C13 C30 DOUB N N 10 
0CN C30 C27 DOUB N N 11 
0CN C28 C27 SING N N 12 
0CN O15 H1  SING N N 13 
0CN O18 H2  SING N N 14 
0CN O20 H3  SING N N 15 
0CN C28 H4  SING N N 16 
0CN C28 H5  SING N N 17 
0CN C27 H6  SING N N 18 
0CN C13 H10 SING N N 19 
0CN C13 H11 SING N N 20 
# 
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 
0CN SMILES           ACDLabs              12.01 "O=P(O)(O)OP(=O)(OC\C=C=C)O"                                                   
0CN InChI            InChI                1.03  "InChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h3H,1,4H2,(H,8,9)(H2,5,6,7)" 
0CN InChIKey         InChI                1.03  SBJIRHJBHHXSDO-UHFFFAOYSA-N                                                    
0CN SMILES_CANONICAL CACTVS               3.370 "O[P](O)(=O)O[P](O)(=O)OC[CH]=[C]=[CH2]"                                       
0CN SMILES           CACTVS               3.370 "O[P](O)(=O)O[P](O)(=O)OC[CH]=[C]=[CH2]"                                       
0CN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C=C=CCOP(=O)(O)OP(=O)(O)O"                                                    
0CN SMILES           "OpenEye OEToolkits" 1.7.6 "C=C=CCOP(=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 
0CN "SYSTEMATIC NAME" ACDLabs              12.01 "buta-2,3-dien-1-yl trihydrogen diphosphate"   
0CN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "buta-2,3-dienyl 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 
0CN "Create component" 2011-12-08 RCSB 
0CN "Modify formula"   2011-12-15 RCSB 
0CN "Initial release"  2012-08-31 RCSB 
# 
