data_T4P
# 
_chem_comp.id                                    T4P 
_chem_comp.name                                  "3-{2,6,8-TRIOXO-9-[(2R,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                    2011-06-04 
_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                     T4P 
_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 
T4P O33  O33  O 0 1 N N N 4.993  -15.361 15.718 -0.235 -1.063 -7.072 O33  T4P 1  
T4P P    P    P 0 1 N N N 5.750  -16.121 16.769 -1.301 0.055  -6.621 P    T4P 2  
T4P O31  O31  O 0 1 N N N 5.280  -17.504 17.065 -1.409 1.185  -7.762 O31  T4P 3  
T4P O32  O32  O 0 1 N N N 7.224  -15.975 16.772 -2.626 -0.576 -6.426 O32  T4P 4  
T4P O27  O27  O 0 1 N N N 5.391  -15.303 18.121 -0.820 0.730  -5.241 O27  T4P 5  
T4P C17  C17  C 0 1 N N N 5.982  -14.020 18.352 -0.745 -0.318 -4.272 C17  T4P 6  
T4P C16  C16  C 0 1 N N N 5.418  -13.431 19.635 -0.290 0.258  -2.930 C16  T4P 7  
T4P C15  C15  C 0 1 N N N 6.045  -14.279 20.707 -0.209 -0.863 -1.894 C15  T4P 8  
T4P N5   N5   N 0 1 Y N N 5.477  -14.154 22.033 0.225  -0.311 -0.609 N5   T4P 9  
T4P C6   C6   C 0 1 Y N N 4.530  -14.908 22.623 -0.576 0.168  0.363  C6   T4P 10 
T4P O6   O6   O 0 1 N N N 3.906  -15.869 22.059 -1.791 0.214  0.320  O6   T4P 11 
T4P C9   C9   C 0 1 Y N N 5.847  -13.321 22.992 1.547  -0.184 -0.169 C9   T4P 12 
T4P C4   C4   C 0 1 Y N N 6.794  -12.207 23.156 2.795  -0.506 -0.738 C4   T4P 13 
T4P O4   O4   O 0 1 N N N 7.532  -11.863 22.203 2.855  -1.012 -1.845 O4   T4P 14 
T4P N3   N3   N 0 1 Y N N 6.852  -11.595 24.351 3.923  -0.256 -0.041 N3   T4P 15 
T4P C2   C2   C 0 1 Y N N 6.064  -11.910 25.416 3.862  0.301  1.180  C2   T4P 16 
T4P O2   O2   O 0 1 N N N 6.187  -11.278 26.489 4.893  0.520  1.788  O2   T4P 17 
T4P C8   C8   C 0 1 Y N N 5.023  -13.631 24.164 1.505  0.382  1.074  C8   T4P 18 
T4P N1   N1   N 0 1 Y N N 5.176  -12.902 25.379 2.683  0.622  1.745  N1   T4P 19 
T4P N7   N7   N 0 1 Y N N 4.218  -14.639 23.877 0.187  0.588  1.390  N7   T4P 20 
T4P C10  C10  C 0 1 N N N 3.194  -15.399 24.544 -0.309 1.174  2.638  C10  T4P 21 
T4P C11  C11  C 0 1 N N R 2.988  -15.050 25.974 -0.552 0.064  3.662  C11  T4P 22 
T4P O19  O19  O 0 1 N N N 2.431  -13.737 26.176 0.673  -0.626 3.915  O19  T4P 23 
T4P C12  C12  C 0 1 N N R 2.329  -16.287 26.583 -1.070 0.676  4.965  C12  T4P 24 
T4P O21  O21  O 0 1 N N N 2.272  -16.003 27.939 -2.295 1.367  4.712  O21  T4P 25 
T4P C13  C13  C 0 1 N N R 1.121  -17.080 25.967 -1.313 -0.433 5.989  C13  T4P 26 
T4P O23  O23  O 0 1 N N N 0.257  -16.439 25.036 -2.280 -1.352 5.476  O23  T4P 27 
T4P C14  C14  C 0 1 N N N 0.293  -17.794 27.050 -1.832 0.178  7.292  C14  T4P 28 
T4P O26  O26  O 0 1 N N N -0.671 -16.943 27.668 -2.058 -0.858 8.248  O26  T4P 29 
T4P H33  H33  H 0 1 N N N 5.293  -14.479 15.529 0.611  -0.611 -7.188 H33  T4P 30 
T4P H31  H31  H 0 1 N N N 5.759  -17.985 17.730 -1.699 0.740  -8.570 H31  T4P 31 
T4P H171 1H17 H 0 0 N N N 5.857  -13.334 17.482 -0.029 -1.069 -4.606 H171 T4P 32 
T4P H172 2H17 H 0 0 N N N 7.096  -14.063 18.361 -1.726 -0.777 -4.157 H172 T4P 33 
T4P H161 1H16 H 0 0 N N N 4.305  -13.383 19.673 -1.006 1.010  -2.597 H161 T4P 34 
T4P H162 2H16 H 0 0 N N N 5.584  -12.335 19.754 0.691  0.718  -3.046 H162 T4P 35 
T4P H151 1H15 H 0 0 N N N 7.142  -14.087 20.747 0.506  -1.615 -2.227 H151 T4P 36 
T4P H152 2H15 H 0 0 N N N 6.040  -15.349 20.393 -1.191 -1.323 -1.778 H152 T4P 37 
T4P H3   H3   H 0 1 N N N 7.532  -10.844 24.468 4.785  -0.477 -0.426 H3   T4P 38 
T4P H1   H1   H 0 1 N N N 4.619  -13.134 26.201 2.663  1.024  2.628  H1   T4P 39 
T4P H101 1H10 H 0 0 N N N 3.393  -16.491 24.438 -1.244 1.701  2.445  H101 T4P 40 
T4P H102 2H10 H 0 0 N N N 2.232  -15.323 23.986 0.428  1.875  3.029  H102 T4P 41 
T4P H11  H11  H 0 1 N N N 4.010  -15.010 26.419 -1.290 -0.636 3.271  H11  T4P 42 
T4P H19  H19  H 0 1 N N N 2.299  -13.514 27.090 1.296  0.027  4.259  H19  T4P 43 
T4P H12  H12  H 0 1 N N N 3.151  -17.038 26.535 -0.332 1.376  5.356  H12  T4P 44 
T4P H21  H21  H 0 1 N N N 1.862  -16.772 28.318 -2.919 0.713  4.368  H21  T4P 45 
T4P H13  H13  H 0 1 N N N 1.595  -17.906 25.387 -0.378 -0.960 6.182  H13  T4P 46 
T4P H23  H23  H 0 1 N N N -0.474 -16.919 24.663 -3.090 -0.846 5.319  H23  T4P 47 
T4P H141 1H14 H 0 0 N N N 0.957  -18.263 27.813 -2.766 0.705  7.099  H141 T4P 48 
T4P H142 2H14 H 0 0 N N N -0.191 -18.711 26.640 -1.094 0.878  7.683  H142 T4P 49 
T4P H26  H26  H 0 1 N N N -1.182 -17.384 28.337 -2.383 -0.431 9.052  H26  T4P 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 
T4P O33 P    SING N N 1  
T4P O33 H33  SING N N 2  
T4P P   O31  SING N N 3  
T4P P   O32  DOUB N N 4  
T4P P   O27  SING N N 5  
T4P O31 H31  SING N N 6  
T4P O27 C17  SING N N 7  
T4P C17 C16  SING N N 8  
T4P C17 H171 SING N N 9  
T4P C17 H172 SING N N 10 
T4P C16 C15  SING N N 11 
T4P C16 H161 SING N N 12 
T4P C16 H162 SING N N 13 
T4P C15 N5   SING N N 14 
T4P C15 H151 SING N N 15 
T4P C15 H152 SING N N 16 
T4P N5  C6   SING Y N 17 
T4P N5  C9   SING Y N 18 
T4P C6  O6   DOUB N N 19 
T4P C6  N7   SING Y N 20 
T4P C9  C4   SING Y N 21 
T4P C9  C8   DOUB Y N 22 
T4P C4  O4   DOUB N N 23 
T4P C4  N3   SING Y N 24 
T4P N3  C2   SING Y N 25 
T4P N3  H3   SING N N 26 
T4P C2  O2   DOUB N N 27 
T4P C2  N1   SING Y N 28 
T4P C8  N1   SING Y N 29 
T4P C8  N7   SING Y N 30 
T4P N1  H1   SING N N 31 
T4P N7  C10  SING N N 32 
T4P C10 C11  SING N N 33 
T4P C10 H101 SING N N 34 
T4P C10 H102 SING N N 35 
T4P C11 O19  SING N N 36 
T4P C11 C12  SING N N 37 
T4P C11 H11  SING N N 38 
T4P O19 H19  SING N N 39 
T4P C12 O21  SING N N 40 
T4P C12 C13  SING N N 41 
T4P C12 H12  SING N N 42 
T4P O21 H21  SING N N 43 
T4P C13 O23  SING N N 44 
T4P C13 C14  SING N N 45 
T4P C13 H13  SING N N 46 
T4P O23 H23  SING N N 47 
T4P C14 O26  SING N N 48 
T4P C14 H141 SING N N 49 
T4P C14 H142 SING N N 50 
T4P 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 
T4P SMILES           ACDLabs              10.04 "O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O)CO"                                                                                                                     
T4P 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"                                                                                                        
T4P SMILES           CACTVS               3.341 "OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O"                                                                                                            
T4P 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"                                                                                                        
T4P 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"                                                                                                                     
T4P InChI            InChI                1.03  "InChI=1S/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-/m1/s1" 
T4P InChIKey         InChI                1.03  KPHFGOGGKPGLTM-ZXFLCMHBSA-N                                                                                                                                                    
# 
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 
T4P "SYSTEMATIC NAME" ACDLabs              10.04 "5-deoxy-5-{2,6,8-trioxo-7-[3-(phosphonooxy)propyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol" 
T4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[2,6,8-trioxo-9-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T4P "Create component"  2004-06-18 PDBJ 
T4P "Modify descriptor" 2011-06-04 RCSB 
# 
