data_PPC
# 
_chem_comp.id                                    PPC 
_chem_comp.name                                  "5-PHOSPHORIBOSYL-1-(BETA-METHYLENE) PYROPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H15 O13 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        388.097 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QPR 
_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 
PPC C1   C1   C 0 1 N N R 42.272 69.310 12.247 1.482  -0.779 0.113  C1   PPC 1  
PPC C2   C2   C 0 1 N N R 41.963 69.833 10.954 2.866  -0.601 -0.550 C2   PPC 2  
PPC C3   C3   C 0 1 N N S 40.596 69.753 10.788 2.555  0.122  -1.879 C3   PPC 3  
PPC C4   C4   C 0 1 N N R 40.140 68.612 11.392 1.020  0.296  -1.865 C4   PPC 4  
PPC C5   C5   C 0 1 N N N 40.467 67.233 10.586 0.443  0.109  -3.270 C5   PPC 5  
PPC O1   O1   O 0 1 N N N 42.504 70.341 13.399 1.227  0.290  1.026  O1   PPC 6  
PPC O2   O2   O 0 1 N N N 42.777 71.244 10.568 3.718  0.200  0.269  O2   PPC 7  
PPC O3   O3   O 0 1 N N N 39.829 70.840 11.569 3.203  1.395  -1.919 O3   PPC 8  
PPC P    P    P 0 1 N N N 38.250 65.797 11.485 -1.518 -0.000 -4.720 P    PPC 9  
PPC O1P  O1P  O 0 1 N N N 37.588 66.854 12.137 -3.125 0.093  -4.733 O1P  PPC 10 
PPC O2P  O2P  O 0 1 N N N 37.330 64.977 10.856 -0.905 1.145  -5.669 O2P  PPC 11 
PPC O3P  O3P  O 0 1 N N N 38.918 65.113 12.477 -1.098 -1.330 -5.217 O3P  PPC 12 
PPC PA   PA   P 0 1 N N R 42.123 69.862 15.115 0.282  -0.303 2.186  PA   PPC 13 
PPC O1A  O1A  O 0 1 N N N 40.694 69.112 15.041 -1.090 -0.840 1.537  O1A  PPC 14 
PPC O2A  O2A  O 0 1 N N N 43.201 68.871 15.737 0.976  -1.420 2.865  O2A  PPC 15 
PPC PB   PB   P 0 1 N N N 40.676 72.276 15.840 -1.160 0.334  4.710  PB   PPC 16 
PPC O1B  O1B  O 0 1 N N N 40.572 72.805 14.104 -1.489 1.491  5.780  O1B  PPC 17 
PPC O2B  O2B  O 0 1 N N N 40.856 73.670 16.813 -0.466 -0.782 5.389  O2B  PPC 18 
PPC O3B  O3B  O 0 1 N N N 39.175 71.595 16.241 -2.533 -0.202 4.061  O3B  PPC 19 
PPC C3A  C3A  C 0 1 N N N 41.990 71.197 16.171 -0.089 1.006  3.397  C3A  PPC 20 
PPC O5   O5   O 0 1 N N N 39.192 66.356 10.220 -0.981 0.204  -3.216 O5   PPC 21 
PPC O4   O4   O 0 1 N N N 41.070 68.598 12.591 0.541  -0.743 -0.981 O4   PPC 22 
PPC H1   H1   H 0 1 N N N 43.231 68.746 12.171 1.428  -1.738 0.628  H1   PPC 23 
PPC H2   H2   H 0 1 N N N 42.390 69.212 10.132 3.325  -1.571 -0.741 H2   PPC 24 
PPC H3   H3   H 0 1 N N N 40.430 69.825 9.687  2.863  -0.488 -2.728 H3   PPC 25 
PPC H4   H4   H 0 1 N N N 39.034 68.632 11.532 0.755  1.279  -1.474 H4   PPC 26 
PPC H51  1H5  H 0 1 N N N 41.060 67.453 9.668  0.834  0.884  -3.929 H51  PPC 27 
PPC H52  2H5  H 0 1 N N N 41.207 66.620 11.152 0.728  -0.870 -3.652 H52  PPC 28 
PPC HO2  HO2  H 0 1 N N N 42.571 71.591 9.708  3.877  -0.300 1.081  HO2  PPC 29 
PPC HO3  HO3  H 0 1 N N N 38.887 70.784 11.454 4.155  1.225  -1.895 HO3  PPC 30 
PPC HO1P PHO1 H 0 0 N N N 38.219 67.417 12.568 -3.405 -0.034 -5.650 HO1P PPC 31 
PPC HO2P PHO2 H 0 0 N N N 37.776 64.263 10.415 -1.202 1.993  -5.311 HO2P PPC 32 
PPC HO1A AHO1 H 0 0 N N N 40.495 68.862 15.935 -1.510 -0.083 1.106  HO1A PPC 33 
PPC HO1B BHO1 H 0 0 N N N 40.472 72.030 13.563 -2.056 1.095  6.455  HO1B PPC 34 
PPC HO3B BHO3 H 0 0 N N N 39.229 71.318 17.148 -2.952 0.554  3.630  HO3B PPC 35 
PPC H3A1 1H3A H 0 0 N N N 41.939 70.845 17.227 0.839  1.370  3.836  H3A1 PPC 36 
PPC H3A2 2H3A H 0 0 N N N 42.951 71.761 16.197 -0.601 1.829  2.897  H3A2 PPC 37 
# 
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 
PPC C1  C2   SING N N 1  
PPC C1  O1   SING N N 2  
PPC C1  O4   SING N N 3  
PPC C1  H1   SING N N 4  
PPC C2  C3   SING N N 5  
PPC C2  O2   SING N N 6  
PPC C2  H2   SING N N 7  
PPC C3  C4   SING N N 8  
PPC C3  O3   SING N N 9  
PPC C3  H3   SING N N 10 
PPC C4  C5   SING N N 11 
PPC C4  O4   SING N N 12 
PPC C4  H4   SING N N 13 
PPC C5  O5   SING N N 14 
PPC C5  H51  SING N N 15 
PPC C5  H52  SING N N 16 
PPC O1  PA   SING N N 17 
PPC O2  HO2  SING N N 18 
PPC O3  HO3  SING N N 19 
PPC P   O1P  SING N N 20 
PPC P   O2P  SING N N 21 
PPC P   O3P  DOUB N N 22 
PPC P   O5   SING N N 23 
PPC O1P HO1P SING N N 24 
PPC O2P HO2P SING N N 25 
PPC PA  O1A  SING N N 26 
PPC PA  O2A  DOUB N N 27 
PPC PA  C3A  SING N N 28 
PPC O1A HO1A SING N N 29 
PPC PB  O1B  SING N N 30 
PPC PB  O2B  DOUB N N 31 
PPC PB  O3B  SING N N 32 
PPC PB  C3A  SING N N 33 
PPC O1B HO1B SING N N 34 
PPC O3B HO3B SING N N 35 
PPC C3A H3A1 SING N N 36 
PPC C3A H3A2 SING N N 37 
# 
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 
PPC SMILES           ACDLabs              10.04 O=P(OC1OC(C(O)C1O)COP(=O)(O)O)(O)CP(=O)(O)O                                                                                                                        
PPC InChI            InChI                1.02b InChI=1/C6H15O13P3/c7-4-3(1-17-22(14,15)16)18-6(5(4)8)19-21(12,13)2-20(9,10)11/h3-8H,1-2H2,(H,12,13)(H2,9,10,11)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1/f/h9-10,12,14-15H 
PPC InChIKey         InChI                1.02b JFMKBQDEISBIPL-ZBAONJKTDK                                                                                                                                          
PPC SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)O[P@@](O)(=O)C[P](O)(O)=O                                                                                              
PPC SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)O[P](O)(=O)C[P](O)(O)=O                                                                                                      
PPC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@H]([C@H](O1)O[P@@](=O)(CP(=O)(O)O)O)O)O)OP(=O)(O)O                                                                                               
PPC SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(O1)OP(=O)(CP(=O)(O)O)O)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 
PPC "SYSTEMATIC NAME" ACDLabs              10.04 1-O-[(R)-hydroxy(phosphonomethyl)phosphoryl]-5-O-phosphono-alpha-D-ribofuranose                                
PPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-hydroxy-phosphoryl]methylphosphonic acid" 
# 
