data_T2P
# 
_chem_comp.id                                    T2P 
_chem_comp.name                                  "3-{2,6,8-TRIOXO-9-[(2S,3R,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                     T2P 
_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                  EBI 
# 
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 
T2P O33  O33  O 0 1 N N N -5.391  13.338 9.051  -0.292 -1.054 -7.038 O33  T2P 1  
T2P P    P    P 0 1 N N N -6.149  14.628 9.150  -1.332 0.082  -6.569 P    T2P 2  
T2P O31  O31  O 0 1 N N N -5.594  15.603 10.138 -1.440 1.214  -7.709 O31  T2P 3  
T2P O32  O32  O 0 1 N N N -6.476  15.252 7.836  -2.663 -0.526 -6.350 O32  T2P 4  
T2P O27  O27  O 0 1 N N N -7.595  14.259 9.790  -0.815 0.749  -5.198 O27  T2P 5  
T2P C17  C17  C 0 1 N N N -8.494  13.348 9.146  -0.740 -0.299 -4.231 C17  T2P 6  
T2P C16  C16  C 0 1 N N N -9.689  13.057 10.049 -0.253 0.270  -2.897 C16  T2P 7  
T2P C15  C15  C 0 1 N N N -10.403 14.374 10.191 -0.172 -0.853 -1.861 C15  T2P 8  
T2P N5   N5   N 0 1 Y N N -11.414 14.461 11.228 0.294  -0.307 -0.584 N5   T2P 9  
T2P C6   C6   C 0 1 Y N N -11.253 14.835 12.508 -0.481 0.185  0.401  C6   T2P 10 
T2P O6   O6   O 0 1 N N N -10.090 15.088 12.999 -1.696 0.252  0.379  O6   T2P 11 
T2P C9   C9   C 0 1 Y N N -12.732 14.302 11.108 1.625  -0.203 -0.168 C9   T2P 12 
T2P C4   C4   C 0 1 Y N N -13.717 13.942 10.063 2.857  -0.546 -0.759 C4   T2P 13 
T2P O4   O4   O 0 1 N N N -13.317 13.682 8.909  2.889  -1.053 -1.867 O4   T2P 14 
T2P N3   N3   N 0 1 Y N N -15.023 13.893 10.376 4.001  -0.315 -0.082 N3   T2P 15 
T2P C2   C2   C 0 1 Y N N -15.508 14.144 11.615 3.972  0.244  1.140  C2   T2P 16 
T2P O2   O2   O 0 1 N N N -16.736 14.069 11.815 5.017  0.445  1.729  O2   T2P 17 
T2P C8   C8   C 0 1 Y N N -13.309 14.576 12.416 1.615  0.364  1.075  C8   T2P 18 
T2P N1   N1   N 0 1 Y N N -14.721 14.488 12.641 2.808  0.584  1.725  N1   T2P 19 
T2P N7   N7   N 0 1 Y N N -12.353 14.879 13.272 0.306  0.592  1.414  N7   T2P 20 
T2P C10  C10  C 0 1 N N N -12.384 15.316 14.644 -0.158 1.187  2.670  C10  T2P 21 
T2P C11  C11  C 0 1 N N S -13.180 14.638 15.751 -0.401 0.081  3.699  C11  T2P 22 
T2P O19  O19  O 0 1 N N N -14.450 14.116 15.372 -1.393 -0.819 3.204  O19  T2P 23 
T2P C12  C12  C 0 1 N N R -13.184 15.856 16.687 -0.886 0.703  5.010  C12  T2P 24 
T2P O21  O21  O 0 1 N N N -14.498 16.320 16.960 -2.104 1.414  4.779  O21  T2P 25 
T2P C13  C13  C 0 1 N N R -12.249 15.726 17.892 -1.129 -0.402 6.039  C13  T2P 26 
T2P O23  O23  O 0 1 N N N -11.149 14.873 17.602 -2.121 -1.304 5.544  O23  T2P 27 
T2P C14  C14  C 0 1 N N N -12.963 15.178 19.106 -1.615 0.218  7.351  C14  T2P 28 
T2P O26  O26  O 0 1 N N N -12.975 16.167 20.097 -1.842 -0.814 8.312  O26  T2P 29 
T2P H33  H33  H 0 1 N N N -5.744  12.718 8.423  0.559  -0.616 -7.169 H33  T2P 30 
T2P H31  H31  H 0 1 N N N -6.074  16.420 10.201 -1.752 0.773  -8.511 H31  T2P 31 
T2P H171 1H17 H 0 0 N N N -7.979  12.413 8.824  -0.043 -1.063 -4.576 H171 T2P 32 
T2P H172 2H17 H 0 0 N N N -8.811  13.716 8.142  -1.727 -0.742 -4.097 H172 T2P 33 
T2P H161 1H16 H 0 0 N N N -9.415  12.585 11.021 -0.950 1.033  -2.551 H161 T2P 34 
T2P H162 2H16 H 0 0 N N N -10.340 12.229 9.683  0.734  0.712  -3.030 H162 T2P 35 
T2P H151 1H15 H 0 0 N N N -10.848 14.665 9.211  0.524  -1.616 -2.207 H151 T2P 36 
T2P H152 2H15 H 0 0 N N N -9.656  15.191 10.328 -1.160 -1.295 -1.728 H152 T2P 37 
T2P H3   H3   H 0 1 N N N -15.686 13.653 9.639  4.853  -0.551 -0.482 H3   T2P 38 
T2P H1   H1   H 0 1 N N N -15.117 14.683 13.561 2.811  0.986  2.607  H1   T2P 39 
T2P H101 1H10 H 0 0 N N N -12.691 16.388 14.635 -1.087 1.730  2.493  H101 T2P 40 
T2P H102 2H10 H 0 0 N N N -11.326 15.366 14.991 0.598  1.875  3.048  H102 T2P 41 
T2P H11  H11  H 0 1 N N N -12.566 13.825 16.204 0.527  -0.460 3.876  H11  T2P 42 
T2P H19  H19  H 0 1 N N N -14.947 13.693 16.063 -2.196 -0.301 3.061  H19  T2P 43 
T2P H12  H12  H 0 1 N N N -12.729 16.670 16.076 -0.130 1.391  5.388  H12  T2P 44 
T2P H21  H21  H 0 1 N N N -14.500 17.073 17.539 -2.744 0.771  4.446  H21  T2P 45 
T2P H13  H13  H 0 1 N N N -11.854 16.738 18.142 -0.201 -0.945 6.216  H13  T2P 46 
T2P H23  H23  H 0 1 N N N -10.569 14.792 18.350 -2.925 -0.785 5.401  H23  T2P 47 
T2P H141 1H14 H 0 0 N N N -12.523 14.218 19.464 -2.543 0.761  7.174  H141 T2P 48 
T2P H142 2H14 H 0 0 N N N -13.984 14.798 18.867 -0.858 0.906  7.729  H142 T2P 49 
T2P H26  H26  H 0 1 N N N -13.424 15.823 20.860 -2.146 -0.380 9.121  H26  T2P 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 
T2P O33 P    SING N N 1  
T2P O33 H33  SING N N 2  
T2P P   O31  SING N N 3  
T2P P   O32  DOUB N N 4  
T2P P   O27  SING N N 5  
T2P O31 H31  SING N N 6  
T2P O27 C17  SING N N 7  
T2P C17 C16  SING N N 8  
T2P C17 H171 SING N N 9  
T2P C17 H172 SING N N 10 
T2P C16 C15  SING N N 11 
T2P C16 H161 SING N N 12 
T2P C16 H162 SING N N 13 
T2P C15 N5   SING N N 14 
T2P C15 H151 SING N N 15 
T2P C15 H152 SING N N 16 
T2P N5  C6   SING Y N 17 
T2P N5  C9   SING Y N 18 
T2P C6  O6   DOUB N N 19 
T2P C6  N7   SING Y N 20 
T2P C9  C4   SING Y N 21 
T2P C9  C8   DOUB Y N 22 
T2P C4  O4   DOUB N N 23 
T2P C4  N3   SING Y N 24 
T2P N3  C2   SING Y N 25 
T2P N3  H3   SING N N 26 
T2P C2  O2   DOUB N N 27 
T2P C2  N1   SING Y N 28 
T2P C8  N1   SING Y N 29 
T2P C8  N7   SING Y N 30 
T2P N1  H1   SING N N 31 
T2P N7  C10  SING N N 32 
T2P C10 C11  SING N N 33 
T2P C10 H101 SING N N 34 
T2P C10 H102 SING N N 35 
T2P C11 O19  SING N N 36 
T2P C11 C12  SING N N 37 
T2P C11 H11  SING N N 38 
T2P O19 H19  SING N N 39 
T2P C12 O21  SING N N 40 
T2P C12 C13  SING N N 41 
T2P C12 H12  SING N N 42 
T2P O21 H21  SING N N 43 
T2P C13 O23  SING N N 44 
T2P C13 C14  SING N N 45 
T2P C13 H13  SING N N 46 
T2P O23 H23  SING N N 47 
T2P C14 O26  SING N N 48 
T2P C14 H141 SING N N 49 
T2P C14 H142 SING N N 50 
T2P 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 
T2P SMILES           ACDLabs              10.04 O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O)CO                                                                                                                                    
T2P 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 
T2P InChIKey         InChI                1.02b KPHFGOGGKPGLTM-ZQRRYVPHDE                                                                                                                                                                   
T2P 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                                                                                                                      
T2P SMILES           CACTVS               3.341 OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O                                                                                                                           
T2P 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                                                                                                                      
T2P 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 
T2P "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-xylitol     
T2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate" 
# 
