data_T1P
# 
_chem_comp.id                                    T1P 
_chem_comp.name                                  "3-{2,6,8-TRIOXO-9-[(2R,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                     T1P 
_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 
T1P O33  O33  O 0 1 N N N -17.477 0.553  1.168  -0.189 -1.035 -7.111 O33  T1P 1  
T1P P    P    P 0 1 N N N -18.966 0.411  0.897  -1.230 0.114  -6.680 P    T1P 2  
T1P O31  O31  O 0 1 N N N -19.757 1.673  0.980  -1.275 1.251  -7.819 O31  T1P 3  
T1P O32  O32  O 0 1 N N N -19.352 -0.505 -0.201 -2.577 -0.475 -6.518 O32  T1P 4  
T1P O27  O27  O 0 1 N N N -19.500 -0.435 2.189  -0.759 0.768  -5.286 O27  T1P 5  
T1P C17  C17  C 0 1 N N N -19.310 -1.858 2.255  -0.739 -0.285 -4.321 C17  T1P 6  
T1P C16  C16  C 0 1 N N N -20.029 -2.432 3.460  -0.298 0.272  -2.966 C16  T1P 7  
T1P C15  C15  C 0 1 N N N -21.485 -2.226 3.137  -0.276 -0.855 -1.933 C15  T1P 8  
T1P N5   N5   N 0 1 Y N N -22.348 -2.501 4.255  0.145  -0.321 -0.636 N5   T1P 9  
T1P C6   C6   C 0 1 Y N N -22.942 -1.634 5.101  -0.662 0.179  0.319  C6   T1P 10 
T1P O6   O6   O 0 1 N N N -22.771 -0.370 5.014  -1.874 0.264  0.248  O6   T1P 11 
T1P C9   C9   C 0 1 Y N N -22.788 -3.673 4.646  1.460  -0.238 -0.165 C9   T1P 12 
T1P C4   C4   C 0 1 Y N N -22.644 -5.088 4.271  2.710  -0.598 -0.708 C4   T1P 13 
T1P O4   O4   O 0 1 N N N -21.924 -5.420 3.323  2.780  -1.101 -1.815 O4   T1P 14 
T1P N3   N3   N 0 1 Y N N -23.303 -6.002 4.962  3.829  -0.386 0.016  N3   T1P 15 
T1P C2   C2   C 0 1 Y N N -24.104 -5.725 6.000  3.758  0.169  1.239  C2   T1P 16 
T1P O2   O2   O 0 1 N N N -24.695 -6.637 6.610  4.781  0.353  1.870  O2   T1P 17 
T1P C8   C8   C 0 1 Y N N -23.673 -3.422 5.774  1.408  0.324  1.079  C8   T1P 18 
T1P N1   N1   N 0 1 Y N N -24.306 -4.498 6.428  2.577  0.524  1.777  N1   T1P 19 
T1P N7   N7   N 0 1 Y N N -23.758 -2.133 6.036  0.089  0.571  1.366  N7   T1P 20 
T1P C10  C10  C 0 1 N N N -24.447 -1.330 7.032  -0.416 1.168  2.604  C10  T1P 21 
T1P C11  C11  C 0 1 N N R -25.225 -2.037 8.115  -0.717 0.062  3.617  C11  T1P 22 
T1P O19  O19  O 0 1 N N N -24.510 -2.997 8.877  0.478  -0.667 3.895  O19  T1P 23 
T1P C12  C12  C 0 1 N N S -25.895 -1.086 9.085  -1.246 0.686  4.910  C12  T1P 24 
T1P O21  O21  O 0 1 N N N -27.247 -1.434 8.878  -0.263 1.571  5.449  O21  T1P 25 
T1P C13  C13  C 0 1 N N R -25.717 0.432  8.938  -1.547 -0.419 5.924  C13  T1P 26 
T1P O23  O23  O 0 1 N N N -24.427 0.895  9.319  -2.531 -1.304 5.385  O23  T1P 27 
T1P C14  C14  C 0 1 N N N -26.729 1.132  9.843  -2.076 0.204  7.217  C14  T1P 28 
T1P O26  O26  O 0 1 N N N -26.534 0.724  11.187 -2.358 -0.828 8.164  O26  T1P 29 
T1P H33  H33  H 0 1 N N N -16.973 -0.251 1.115  0.674  -0.610 -7.206 H33  T1P 30 
T1P H31  H31  H 0 1 N N N -20.688 1.584  0.811  -1.560 0.818  -8.635 H31  T1P 31 
T1P H171 1H17 H 0 0 N N N -18.230 -2.134 2.246  -0.040 -1.057 -4.641 H171 T1P 32 
T1P H172 2H17 H 0 0 N N N -19.617 -2.362 1.309  -1.737 -0.713 -4.230 H172 T1P 33 
T1P H161 1H16 H 0 0 N N N -19.708 -2.000 4.437  -0.997 1.045  -2.646 H161 T1P 34 
T1P H162 2H16 H 0 0 N N N -19.755 -3.486 3.701  0.699  0.700  -3.057 H162 T1P 35 
T1P H151 1H15 H 0 0 N N N -21.785 -2.824 2.245  0.422  -1.628 -2.253 H151 T1P 36 
T1P H152 2H15 H 0 0 N N N -21.664 -1.201 2.737  -1.275 -1.284 -1.842 H152 T1P 37 
T1P H3   H3   H 0 1 N N N -23.195 -6.979 4.688  4.692  -0.633 -0.350 H3   T1P 38 
T1P H1   H1   H 0 1 N N N -24.916 -4.326 7.227  2.549  0.923  2.661  H1   T1P 39 
T1P H101 1H10 H 0 0 N N N -25.122 -0.610 6.513  -1.329 1.725  2.392  H101 T1P 40 
T1P H102 2H10 H 0 0 N N N -23.715 -0.635 7.506  0.333  1.843  3.015  H102 T1P 41 
T1P H11  H11  H 0 1 N N N -26.045 -2.591 7.602  -1.468 -0.612 3.206  H11  T1P 42 
T1P H19  H19  H 0 1 N N N -25.000 -3.442 9.559  1.114  -0.034 4.256  H19  T1P 43 
T1P H12  H12  H 0 1 N N N -25.609 -1.378 10.122 -2.159 1.243  4.698  H12  T1P 44 
T1P H21  H21  H 0 1 N N N -27.667 -0.837 9.486  0.526  1.040  5.622  H21  T1P 45 
T1P H13  H13  H 0 1 N N N -25.912 0.722  7.879  -0.635 -0.976 6.136  H13  T1P 46 
T1P H23  H23  H 0 1 N N N -24.317 1.834  9.228  -3.320 -0.773 5.212  H23  T1P 47 
T1P H141 1H14 H 0 0 N N N -27.778 0.969  9.503  -2.989 0.761  7.005  H141 T1P 48 
T1P H142 2H14 H 0 0 N N N -26.694 2.241  9.732  -1.326 0.879  7.628  H142 T1P 49 
T1P H26  H26  H 0 1 N N N -27.163 1.159  11.750 -2.688 -0.393 8.962  H26  T1P 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 
T1P O33 P    SING N N 1  
T1P O33 H33  SING N N 2  
T1P P   O31  SING N N 3  
T1P P   O32  DOUB N N 4  
T1P P   O27  SING N N 5  
T1P O31 H31  SING N N 6  
T1P O27 C17  SING N N 7  
T1P C17 C16  SING N N 8  
T1P C17 H171 SING N N 9  
T1P C17 H172 SING N N 10 
T1P C16 C15  SING N N 11 
T1P C16 H161 SING N N 12 
T1P C16 H162 SING N N 13 
T1P C15 N5   SING N N 14 
T1P C15 H151 SING N N 15 
T1P C15 H152 SING N N 16 
T1P N5  C6   SING Y N 17 
T1P N5  C9   SING Y N 18 
T1P C6  O6   DOUB N N 19 
T1P C6  N7   SING Y N 20 
T1P C9  C4   SING Y N 21 
T1P C9  C8   DOUB Y N 22 
T1P C4  O4   DOUB N N 23 
T1P C4  N3   SING Y N 24 
T1P N3  C2   SING Y N 25 
T1P N3  H3   SING N N 26 
T1P C2  O2   DOUB N N 27 
T1P C2  N1   SING Y N 28 
T1P C8  N1   SING Y N 29 
T1P C8  N7   SING Y N 30 
T1P N1  H1   SING N N 31 
T1P N7  C10  SING N N 32 
T1P C10 C11  SING N N 33 
T1P C10 H101 SING N N 34 
T1P C10 H102 SING N N 35 
T1P C11 O19  SING N N 36 
T1P C11 C12  SING N N 37 
T1P C11 H11  SING N N 38 
T1P O19 H19  SING N N 39 
T1P C12 O21  SING N N 40 
T1P C12 C13  SING N N 41 
T1P C12 H12  SING N N 42 
T1P O21 H21  SING N N 43 
T1P C13 O23  SING N N 44 
T1P C13 C14  SING N N 45 
T1P C13 H13  SING N N 46 
T1P O23 H23  SING N N 47 
T1P C14 O26  SING N N 48 
T1P C14 H141 SING N N 49 
T1P C14 H142 SING N N 50 
T1P 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 
T1P SMILES           ACDLabs              10.04 O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O)CO                                                                                                                                    
T1P 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+/m1/s1/f/h14-15,25-26H 
T1P InChIKey         InChI                1.02b KPHFGOGGKPGLTM-MWTUEICNDO                                                                                                                                                                   
T1P 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                                                                                                                      
T1P SMILES           CACTVS               3.341 OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O                                                                                                                           
T1P 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                                                                                                                      
T1P 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 
T1P "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-arabinitol  
T1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate" 
# 
