data_T5P
# 
_chem_comp.id                                    T5P 
_chem_comp.name                                  "3-{2,6,8-TRIOXO-9-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H21 N4 O11 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-18 
_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                        440.300 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T5P 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
T5P O33  O33  O 0 1 N N N 8.437  3.414  17.919 -0.240 -1.026 -7.077 O33  T5P 1  
T5P P    P    P 0 1 N N N 9.126  4.272  18.964 -1.253 0.142  -6.629 P    T5P 2  
T5P O31  O31  O 0 1 N N N 9.859  3.526  20.025 -1.297 1.280  -7.767 O31  T5P 3  
T5P O32  O32  O 0 1 N N N 9.903  5.423  18.469 -2.608 -0.423 -6.445 O32  T5P 4  
T5P O27  O27  O 0 1 N N N 7.861  4.925  19.736 -0.749 0.787  -5.243 O27  T5P 5  
T5P C17  C17  C 0 1 N N N 7.123  6.008  19.155 -0.731 -0.266 -4.278 C17  T5P 6  
T5P C16  C16  C 0 1 N N N 6.020  6.413  20.114 -0.258 0.283  -2.931 C16  T5P 7  
T5P C15  C15  C 0 1 N N N 6.714  6.857  21.373 -0.239 -0.845 -1.898 C15  T5P 8  
T5P N5   N5   N 0 1 Y N N 5.880  7.295  22.486 0.213  -0.319 -0.608 N5   T5P 9  
T5P C6   C6   C 0 1 Y N N 5.828  6.718  23.718 -0.569 0.195  0.360  C6   T5P 10 
T5P O6   O6   O 0 1 N N N 6.494  5.650  24.020 -1.780 0.301  0.309  O6   T5P 11 
T5P C9   C9   C 0 1 Y N N 5.074  8.357  22.573 1.537  -0.259 -0.159 C9   T5P 12 
T5P C4   C4   C 0 1 Y N N 4.559  9.498  21.765 2.771  -0.641 -0.722 C4   T5P 13 
T5P O4   O4   O 0 1 N N N 4.921  9.686  20.578 2.814  -1.145 -1.831 O4   T5P 14 
T5P N3   N3   N 0 1 Y N N 3.709  10.366 22.331 3.905  -0.449 -0.017 N3   T5P 15 
T5P C2   C2   C 0 1 Y N N 3.258  10.273 23.601 3.865  0.106  1.206  C2   T5P 16 
T5P O2   O2   O 0 1 N N N 2.455  11.108 24.071 4.901  0.272  1.821  O2   T5P 17 
T5P C8   C8   C 0 1 Y N N 4.552  8.318  23.932 1.515  0.304  1.086  C8   T5P 18 
T5P N1   N1   N 0 1 Y N N 3.647  9.303  24.410 2.699  0.483  1.764  N1   T5P 19 
T5P N7   N7   N 0 1 Y N N 5.009  7.278  24.620 0.206  0.573  1.394  N7   T5P 20 
T5P C10  C10  C 0 1 N N N 4.828  6.945  26.016 -0.268 1.179  2.640  C10  T5P 21 
T5P C11  C11  C 0 1 N N S 3.477  6.470  26.496 -0.572 0.078  3.659  C11  T5P 22 
T5P O19  O19  O 0 1 N N N 2.463  7.432  26.285 -1.580 -0.789 3.136  O19  T5P 23 
T5P C12  C12  C 0 1 N N S 3.607  6.192  27.993 -1.068 0.711  4.960  C12  T5P 24 
T5P O21  O21  O 0 1 N N N 4.135  7.309  28.692 -0.060 1.578  5.483  O21  T5P 25 
T5P C13  C13  C 0 1 N N R 4.490  4.997  28.299 -1.372 -0.389 5.979  C13  T5P 26 
T5P O23  O23  O 0 1 N N N 4.079  3.889  27.518 -2.380 -1.257 5.456  O23  T5P 27 
T5P C14  C14  C 0 1 N N N 4.393  4.647  29.779 -1.869 0.243  7.280  C14  T5P 28 
T5P O26  O26  O 0 1 N N N 3.042  4.440  30.144 -2.152 -0.784 8.232  O26  T5P 29 
T5P H33  H33  H 0 1 N N N 7.970  3.890  17.242 0.628  -0.615 -7.186 H33  T5P 30 
T5P H31  H31  H 0 1 N N N 10.290 4.063  20.679 -1.604 0.852  -8.578 H31  T5P 31 
T5P H171 1H17 H 0 0 N N N 6.736  5.764  18.138 -0.051 -1.051 -4.610 H171 T5P 32 
T5P H172 2H17 H 0 0 N N N 7.776  6.865  18.869 -1.735 -0.677 -4.171 H172 T5P 33 
T5P H161 1H16 H 0 0 N N N 5.259  5.615  20.281 -0.938 1.067  -2.599 H161 T5P 34 
T5P H162 2H16 H 0 0 N N N 5.323  7.176  19.696 0.745  0.693  -3.039 H162 T5P 35 
T5P H151 1H15 H 0 0 N N N 7.448  7.659  21.125 0.440  -1.630 -2.230 H151 T5P 36 
T5P H152 2H15 H 0 0 N N N 7.397  6.048  21.722 -1.243 -1.256 -1.791 H152 T5P 37 
T5P H3   H3   H 0 1 N N N 3.381  11.149 21.765 4.758  -0.711 -0.397 H3   T5P 38 
T5P H1   H1   H 0 1 N N N 3.301  9.262  25.368 2.693  0.882  2.648  H1   T5P 39 
T5P H101 1H10 H 0 0 N N N 5.139  7.819  26.634 -1.174 1.752  2.443  H101 T5P 40 
T5P H102 2H10 H 0 0 N N N 5.595  6.189  26.304 0.500  1.841  3.039  H102 T5P 41 
T5P H11  H11  H 0 1 N N N 3.207  5.526  25.967 0.333  -0.494 3.856  H11  T5P 42 
T5P H19  H19  H 0 1 N N N 1.613  7.133  26.587 -2.363 -0.243 2.976  H19  T5P 43 
T5P H12  H12  H 0 1 N N N 2.589  5.982  28.396 -1.975 1.284  4.763  H12  T5P 44 
T5P H21  H21  H 0 1 N N N 4.216  7.136  29.623 0.721  1.033  5.643  H21  T5P 45 
T5P H13  H13  H 0 1 N N N 5.547  5.249  28.050 -0.466 -0.962 6.176  H13  T5P 46 
T5P H23  H23  H 0 1 N N N 4.632  3.141  27.710 -3.163 -0.711 5.296  H23  T5P 47 
T5P H141 1H14 H 0 0 N N N 4.885  5.414  30.422 -2.775 0.816  7.083  H141 T5P 48 
T5P H142 2H14 H 0 0 N N N 5.035  3.774  30.044 -1.100 0.905  7.679  H142 T5P 49 
T5P H26  H26  H 0 1 N N N 2.981  4.222  31.067 -2.461 -0.344 9.035  H26  T5P 50 
# 
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 
T5P O33 P    SING N N 1  
T5P O33 H33  SING N N 2  
T5P P   O31  SING N N 3  
T5P P   O32  DOUB N N 4  
T5P P   O27  SING N N 5  
T5P O31 H31  SING N N 6  
T5P O27 C17  SING N N 7  
T5P C17 C16  SING N N 8  
T5P C17 H171 SING N N 9  
T5P C17 H172 SING N N 10 
T5P C16 C15  SING N N 11 
T5P C16 H161 SING N N 12 
T5P C16 H162 SING N N 13 
T5P C15 N5   SING N N 14 
T5P C15 H151 SING N N 15 
T5P C15 H152 SING N N 16 
T5P N5  C6   SING Y N 17 
T5P N5  C9   SING Y N 18 
T5P C6  O6   DOUB N N 19 
T5P C6  N7   SING Y N 20 
T5P C9  C4   SING Y N 21 
T5P C9  C8   DOUB Y N 22 
T5P C4  O4   DOUB N N 23 
T5P C4  N3   SING Y N 24 
T5P N3  C2   SING Y N 25 
T5P N3  H3   SING N N 26 
T5P C2  O2   DOUB N N 27 
T5P C2  N1   SING Y N 28 
T5P C8  N1   SING Y N 29 
T5P C8  N7   SING Y N 30 
T5P N1  H1   SING N N 31 
T5P N7  C10  SING N N 32 
T5P C10 C11  SING N N 33 
T5P C10 H101 SING N N 34 
T5P C10 H102 SING N N 35 
T5P C11 O19  SING N N 36 
T5P C11 C12  SING N N 37 
T5P C11 H11  SING N N 38 
T5P O19 H19  SING N N 39 
T5P C12 O21  SING N N 40 
T5P C12 C13  SING N N 41 
T5P C12 H12  SING N N 42 
T5P O21 H21  SING N N 43 
T5P C13 O23  SING N N 44 
T5P C13 C14  SING N N 45 
T5P C13 H13  SING N N 46 
T5P O23 H23  SING N N 47 
T5P C14 O26  SING N N 48 
T5P C14 H141 SING N N 49 
T5P C14 H142 SING N N 50 
T5P O26 H26  SING N N 51 
# 
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 
T5P SMILES           ACDLabs              10.04 O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O)CO                                                                                                                                    
T5P InChI            InChI                1.02b InChI=1/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9-/m0/s1/f/h14-15,25-26H 
T5P InChIKey         InChI                1.02b KPHFGOGGKPGLTM-POWYKWHXDB                                                                                                                                                                   
T5P SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O                                                                                                                     
T5P SMILES           CACTVS               3.341 OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O                                                                                                                           
T5P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O)COP(=O)(O)O                                                                                                                     
T5P SMILES           "OpenEye OEToolkits" 1.5.0 C(CN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)COP(=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 
T5P "SYSTEMATIC NAME" ACDLabs              10.04 1-deoxy-1-{2,6,8-trioxo-7-[3-(phosphonooxy)propyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-ribitol     
T5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[2,6,8-trioxo-9-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate" 
# 
