data_IPR
# 
_chem_comp.id                                    IPR 
_chem_comp.name                                  "ISOPENTYL PYROPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H14 O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-16 
_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                        248.108 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IPR 
_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        1RQI 
_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 
IPR P11  P11  P 0 1 N N N 67.956 74.363 44.330 -0.017 -0.101 -2.934 P11  IPR 1  
IPR O14  O14  O 0 1 N N N 67.762 75.814 43.961 -0.574 -0.831 -4.257 O14  IPR 2  
IPR O12  O12  O 0 1 N N N 68.684 73.651 43.237 -0.397 1.462  -2.983 O12  IPR 3  
IPR O13  O13  O 0 1 N N N 68.521 74.232 45.723 1.454  -0.249 -2.873 O13  IPR 4  
IPR O10  O10  O 0 1 N N N 66.486 73.727 44.369 -0.679 -0.774 -1.631 O10  IPR 5  
IPR P7   P7   P 0 1 N N R 66.124 72.432 45.226 -0.080 -0.000 -0.352 P7   IPR 6  
IPR O8   O8   O 0 1 N N N 67.315 71.502 45.293 1.520  -0.163 -0.328 O8   IPR 7  
IPR O9   O9   O 0 1 N N N 65.450 72.881 46.505 -0.429 1.434  -0.437 O9   IPR 8  
IPR O6   O6   O 0 1 N N N 65.009 71.813 44.255 -0.703 -0.626 0.993  O6   IPR 9  
IPR C5   C5   C 0 1 N N N 64.066 72.646 43.568 -0.136 0.098  2.086  C5   IPR 10 
IPR C4   C4   C 0 1 N N N 63.003 71.737 43.011 -0.690 -0.448 3.403  C4   IPR 11 
IPR C2   C2   C 0 1 N N N 62.854 70.363 43.635 -0.083 0.327  4.574  C2   IPR 12 
IPR C1   C1   C 0 1 N N N 63.104 69.149 42.755 -0.637 -0.220 5.891  C1   IPR 13 
IPR C3   C3   C 0 1 N N N 62.041 70.258 44.930 1.438  0.169  4.556  C3   IPR 14 
IPR H14  H14  H 0 1 N N N 67.299 76.266 44.656 -0.154 -0.398 -5.013 H14  IPR 15 
IPR H12  H12  H 0 1 N N N 68.806 72.737 43.469 -1.362 1.513  -3.023 H12  IPR 16 
IPR HO8  HO8  H 0 1 N N N 67.099 70.730 45.803 1.704  -1.111 -0.273 HO8  IPR 17 
IPR HC51 1HC5 H 0 0 N N N 63.654 73.462 44.206 -0.393 1.154  1.995  HC51 IPR 18 
IPR HC52 2HC5 H 0 0 N N N 64.537 73.295 42.794 0.947  -0.013 2.073  HC52 IPR 19 
IPR HC41 1HC4 H 0 0 N N N 62.019 72.261 43.038 -0.433 -1.504 3.495  HC41 IPR 20 
IPR HC42 2HC4 H 0 0 N N N 63.152 71.627 41.911 -1.774 -0.336 3.416  HC42 IPR 21 
IPR HC2  HC2  H 0 1 N N N 63.825 70.221 44.163 -0.340 1.382  4.482  HC2  IPR 22 
IPR HC11 1HC1 H 0 0 N N N 62.994 68.138 43.213 -0.204 0.332  6.725  HC11 IPR 23 
IPR HC12 2HC1 H 0 0 N N N 62.454 69.212 41.851 -1.721 -0.107 5.904  HC12 IPR 24 
IPR HC13 3HC1 H 0 0 N N N 64.115 69.233 42.294 -0.380 -1.275 5.982  HC13 IPR 25 
IPR HC31 1HC3 H 0 0 N N N 61.931 69.247 45.388 1.695  -0.885 4.647  HC31 IPR 26 
IPR HC32 2HC3 H 0 0 N N N 62.459 70.962 45.686 1.833  0.559  3.617  HC32 IPR 27 
IPR HC33 3HC3 H 0 0 N N N 61.030 70.700 44.767 1.871  0.722  5.389  HC33 IPR 28 
# 
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 
IPR P11 O14  SING N N 1  
IPR P11 O12  SING N N 2  
IPR P11 O13  DOUB N N 3  
IPR P11 O10  SING N N 4  
IPR O14 H14  SING N N 5  
IPR O12 H12  SING N N 6  
IPR O10 P7   SING N N 7  
IPR P7  O8   SING N N 8  
IPR P7  O9   DOUB N N 9  
IPR P7  O6   SING N N 10 
IPR O8  HO8  SING N N 11 
IPR O6  C5   SING N N 12 
IPR C5  C4   SING N N 13 
IPR C5  HC51 SING N N 14 
IPR C5  HC52 SING N N 15 
IPR C4  C2   SING N N 16 
IPR C4  HC41 SING N N 17 
IPR C4  HC42 SING N N 18 
IPR C2  C1   SING N N 19 
IPR C2  C3   SING N N 20 
IPR C2  HC2  SING N N 21 
IPR C1  HC11 SING N N 22 
IPR C1  HC12 SING N N 23 
IPR C1  HC13 SING N N 24 
IPR C3  HC31 SING N N 25 
IPR C3  HC32 SING N N 26 
IPR C3  HC33 SING N N 27 
# 
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 
IPR SMILES           ACDLabs              10.04 O=P(OP(=O)(O)O)(OCCC(C)C)O                                                                       
IPR InChI            InChI                1.02b InChI=1/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H 
IPR InChIKey         InChI                1.02b IPFXNYPSBSIFOB-BZTMKREHCK                                                                        
IPR SMILES_CANONICAL CACTVS               3.341 CC(C)CCO[P@](O)(=O)O[P](O)(O)=O                                                                  
IPR SMILES           CACTVS               3.341 CC(C)CCO[P](O)(=O)O[P](O)(O)=O                                                                   
IPR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCO[P@@](=O)(O)OP(=O)(O)O                                                                   
IPR SMILES           "OpenEye OEToolkits" 1.5.0 CC(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 
IPR "SYSTEMATIC NAME" ACDLabs              10.04 "3-methylbutyl trihydrogen diphosphate"      
IPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-methylbutyl phosphono hydrogen phosphate" 
# 
