data_P23
# 
_chem_comp.id                                    P23 
_chem_comp.name                                  "PROPYL TRIHYDROGEN DIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H10 O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-01 
_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                        220.055 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P23 
_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        1T9A 
_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 
P23 C5  C5  C 0 1 N N N 25.884 119.294 45.598 5.220  0.216  -0.372 C5  P23 1  
P23 C6  C6  C 0 1 N N N 26.558 118.804 46.857 4.070  0.320  0.631  C6  P23 2  
P23 C7  C7  C 0 1 N N N 26.549 117.549 47.759 2.746  0.032  -0.079 C7  P23 3  
P23 O7  O7  O 0 1 N N N 27.210 116.365 47.930 1.672  0.129  0.858  O7  P23 4  
P23 PA  PA  P 0 1 N N R 27.682 115.185 47.318 0.316  -0.184 0.047  PA  P23 5  
P23 O1A O1A O 0 1 N N N 28.318 114.411 48.311 0.215  0.728  -1.114 O1A P23 6  
P23 O2A O2A O 0 1 N N N 26.624 114.430 46.779 0.340  -1.709 -0.468 O2A P23 7  
P23 O3A O3A O 0 1 N N N 28.799 115.422 46.187 -0.951 0.037  1.015  O3A P23 8  
P23 PB  PB  P 0 1 N N N 29.898 116.472 45.688 -2.253 0.103  0.069  PB  P23 9  
P23 O1B O1B O 0 1 N N N 29.409 117.808 45.458 -3.578 -0.072 0.967  O1B P23 10 
P23 O2B O2B O 0 1 N N N 30.376 115.687 44.557 -2.298 1.526  -0.682 O2B P23 11 
P23 O3B O3B O 0 1 N N N 30.776 116.351 46.875 -2.189 -0.983 -0.934 O3B P23 12 
P23 H51 1H5 H 0 1 N N N 24.803 119.188 45.849 6.164  0.421  0.134  H51 P23 13 
P23 H52 2H5 H 0 1 N N N 25.891 120.199 44.947 5.245  -0.789 -0.794 H52 P23 14 
P23 H53 3H5 H 0 1 N N N 26.109 118.477 44.873 5.071  0.941  -1.172 H53 P23 15 
P23 H61 1H6 H 0 1 N N N 26.333 119.621 47.582 4.219  -0.406 1.431  H61 P23 16 
P23 H62 2H6 H 0 1 N N N 27.639 118.910 46.606 4.045  1.325  1.053  H62 P23 17 
P23 H71 1H7 H 0 1 N N N 25.494 117.205 47.656 2.597  0.758  -0.879 H71 P23 18 
P23 H72 2H7 H 0 1 N N N 26.631 118.001 48.775 2.771  -0.973 -0.500 H72 P23 19 
P23 H2A H2A H 0 1 N N N 26.942 113.635 46.367 0.406  -2.269 0.318  H2A P23 20 
P23 H1B H1B H 0 1 N N N 30.062 118.432 45.162 -4.332 -0.027 0.363  H1B P23 21 
P23 H2B H2B H 0 1 N N N 31.029 116.311 44.261 -2.339 2.204  0.006  H2B P23 22 
# 
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 
P23 C5  C6  SING N N 1  
P23 C5  H51 SING N N 2  
P23 C5  H52 SING N N 3  
P23 C5  H53 SING N N 4  
P23 C6  C7  SING N N 5  
P23 C6  H61 SING N N 6  
P23 C6  H62 SING N N 7  
P23 C7  O7  SING N N 8  
P23 C7  H71 SING N N 9  
P23 C7  H72 SING N N 10 
P23 O7  PA  SING N N 11 
P23 PA  O1A DOUB N N 12 
P23 PA  O2A SING N N 13 
P23 PA  O3A SING N N 14 
P23 O2A H2A SING N N 15 
P23 O3A PB  SING N N 16 
P23 PB  O1B SING N N 17 
P23 PB  O2B SING N N 18 
P23 PB  O3B DOUB N N 19 
P23 O1B H1B SING N N 20 
P23 O2B H2B SING N N 21 
# 
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 
P23 SMILES           ACDLabs              10.04 O=P(O)(OP(=O)(OCCC)O)O                                                               
P23 InChI            InChI                1.02b InChI=1/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)/f/h4-5,7H 
P23 InChIKey         InChI                1.02b JCWMAIAFQQTSAX-ISZLPBAUCN                                                            
P23 SMILES_CANONICAL CACTVS               3.341 CCCO[P@](O)(=O)O[P](O)(O)=O                                                          
P23 SMILES           CACTVS               3.341 CCCO[P](O)(=O)O[P](O)(O)=O                                                           
P23 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCO[P@@](=O)(O)OP(=O)(O)O                                                           
P23 SMILES           "OpenEye OEToolkits" 1.5.0 CCCOP(=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 
P23 "SYSTEMATIC NAME" ACDLabs              10.04 "propyl trihydrogen diphosphate"      
P23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phosphono propyl hydrogen phosphate" 
# 
