data_PRT
# 
_chem_comp.id                                    PRT 
_chem_comp.name                                  "PHOSPHORIBOSYL ATP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N5 O20 P4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -6 
_chem_comp.pdbx_initial_date                     2003-08-15 
_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                        713.228 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PRT 
_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        1Q1K 
_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 
PRT O1G    O1G  O -1 1 N N N 41.784 37.665 41.719 10.545  0.607  -0.890 O1G    PRT 1  
PRT PG     PG   P 0  1 N N N 42.828 38.760 41.832 9.746   1.952  -0.986 PG     PRT 2  
PRT O2G    O2G  O -1 1 N N N 43.762 38.237 42.886 10.719  3.155  -0.742 O2G    PRT 3  
PRT O3G    O3G  O 0  1 N N N 43.480 39.463 40.661 9.107   2.079  -2.411 O3G    PRT 4  
PRT O3B    O3B  O 0  1 N N N 41.949 39.958 42.463 8.584   1.967  0.127  O3B    PRT 5  
PRT PB     PB   P 0  1 N N N 40.848 39.778 43.644 7.960   0.483  0.169  PB     PRT 6  
PRT O1B    O1B  O -1 1 N N N 39.489 40.272 43.151 7.848   -0.069 -1.270 O1B    PRT 7  
PRT O2B    O2B  O 0  1 N N N 40.945 38.340 44.096 8.877   -0.438 1.004  O2B    PRT 8  
PRT O3A    O3A  O 0  1 N N N 41.467 40.802 44.786 6.497   0.535  0.839  O3A    PRT 9  
PRT PA     PA   P 0  1 N N N 41.056 40.969 46.374 5.778   -0.864 0.495  PA     PRT 10 
PRT O1A    O1A  O -1 1 N N N 41.875 40.021 47.260 6.109   -1.269 -0.959 O1A    PRT 11 
PRT O2A    O2A  O 0  1 N N N 39.530 40.995 46.419 6.286   -1.956 1.462  O2A    PRT 12 
PRT "O5'"  O5*  O 0  1 N N N 41.471 42.486 46.767 4.184   -0.702 0.657  "O5'"  PRT 13 
PRT "C5'"  C5*  C 0  1 N N N 41.999 42.734 48.102 3.598   -1.933 0.226  "C5'"  PRT 14 
PRT "C4'"  C4*  C 0  1 N N R 43.318 42.018 48.168 2.076   -1.845 0.356  "C4'"  PRT 15 
PRT "O4'"  O4*  O 0  1 N N N 44.349 42.286 47.181 1.548   -0.872 -0.571 "O4'"  PRT 16 
PRT "C3'"  C3*  C 0  1 N N R 43.806 41.716 49.342 1.422   -3.181 -0.060 "C3'"  PRT 17 
PRT "O3'"  O3*  O 0  1 N N N 43.063 41.212 50.231 2.280   -3.907 -0.943 "O3'"  PRT 18 
PRT "C2'"  C2*  C 0  1 N N R 45.107 42.242 49.300 0.125   -2.755 -0.789 "C2'"  PRT 19 
PRT "O2'"  O2*  O 0  1 N N N 46.136 41.737 49.827 -1.024  -3.267 -0.110 "O2'"  PRT 20 
PRT "C1'"  C1*  C 0  1 N N S 45.151 43.023 48.159 0.153   -1.211 -0.726 "C1'"  PRT 21 
PRT N9     N9   N 0  1 Y N N 45.878 44.102 48.011 -0.619  -0.734 0.424  N9     PRT 22 
PRT C8     C8   C 0  1 Y N N 46.457 44.904 48.950 -0.117  -0.391 1.649  C8     PRT 23 
PRT C4     C4   C 0  1 Y N N 45.824 44.749 46.829 -1.961  -0.552 0.470  C4     PRT 24 
PRT C5     C5   C 0  1 Y N N 46.443 46.075 47.105 -2.246  -0.101 1.772  C5     PRT 25 
PRT N7     N7   N 0  1 Y N N 46.801 46.110 48.410 -1.092  -0.017 2.437  N7     PRT 26 
PRT C6     C6   C 0  1 Y N N 46.528 47.018 45.956 -3.645  0.176  2.134  C6     PRT 27 
PRT N6     N6   N 0  1 N N N 47.093 48.240 46.168 -4.071  0.267  3.372  N6     PRT 28 
PRT N3     N3   N 0  1 Y N N 45.369 44.470 45.580 -2.949  -0.728 -0.426 N3     PRT 29 
PRT C2     C2   C 0  1 Y N N 45.479 45.387 44.574 -4.160  -0.329 -0.131 C2     PRT 30 
PRT N1     N1   N 0  1 Y N N 46.025 46.634 44.747 -4.474  0.330  1.020  N1     PRT 31 
PRT C11    C11  C 0  1 N N R 46.163 47.521 43.696 -5.658  1.190  1.087  C11    PRT 32 
PRT C12    C12  C 0  1 N N R 45.261 48.229 43.002 -5.499  2.399  0.138  C12    PRT 33 
PRT O12    O12  O 0  1 N N N 44.294 47.749 42.439 -5.064  3.552  0.861  O12    PRT 34 
PRT C13    C13  C 0  1 N N S 45.844 49.326 42.535 -6.919  2.620  -0.430 C13    PRT 35 
PRT O13    O13  O 0  1 N N N 45.534 49.818 41.459 -7.405  3.916  -0.072 O13    PRT 36 
PRT O14    O14  O 0  1 N N N 47.488 48.050 43.413 -6.821  0.487  0.597  O14    PRT 37 
PRT C14    C14  C 0  1 N N R 47.078 49.382 43.035 -7.770  1.519  0.240  C14    PRT 38 
PRT C15    C15  C 0  1 N N N 47.739 50.473 43.461 -8.810  0.970  -0.739 C15    PRT 39 
PRT O15    O15  O 0  1 N N N 48.737 50.384 44.527 -9.611  -0.014 -0.082 O15    PRT 40 
PRT P      P    P 0  1 N N N 49.565 51.704 44.959 -10.677 -0.545 -1.165 P      PRT 41 
PRT O3P    O3P  O -1 1 N N N 50.892 51.197 45.436 -11.474 0.669  -1.753 O3P    PRT 42 
PRT O1P    O1P  O -1 1 N N N 49.800 52.508 43.707 -11.673 -1.538 -0.474 O1P    PRT 43 
PRT O2P    O2P  O 0  1 N N N 48.855 52.379 46.114 -9.922  -1.284 -2.322 O2P    PRT 44 
PRT "H5'1" 1H5* H 0  0 N N N 42.068 43.817 48.358 3.970   -2.748 0.847  "H5'1" PRT 45 
PRT "H5'2" 2H5* H 0  0 N N N 41.296 42.446 48.918 3.865   -2.117 -0.814 "H5'2" PRT 46 
PRT "H4'"  H4*  H 0  1 N N N 42.866 41.073 47.784 1.797   -1.587 1.377  "H4'"  PRT 47 
PRT "H3'"  H3*  H 0  1 N N N 43.932 40.965 50.157 1.186   -3.781 0.820  "H3'"  PRT 48 
PRT H4     H4   H 0  1 N N N 43.417 40.992 51.084 1.821   -4.728 -1.167 H4     PRT 49 
PRT "H2'"  H2*  H 0  1 N N N 45.308 42.776 50.257 0.139   -3.096 -1.824 "H2'"  PRT 50 
PRT H5     H5   H 0  1 N N N 47.016 42.092 49.798 -0.953  -4.231 -0.129 H5     PRT 51 
PRT "H1'"  H1*  H 0  1 N N N 45.260 44.115 47.963 -0.241  -0.787 -1.649 "H1'"  PRT 52 
PRT H8     H8   H 0  1 N N N 46.624 44.616 50.001 0.927   -0.424 1.924  H8     PRT 53 
PRT HN6    HN6  H 0  1 N N N 48.096 48.331 46.009 -3.451  0.150  4.109  HN6    PRT 54 
PRT H3     H3   H 0  1 N N N 45.109 45.106 43.573 -4.953  -0.533 -0.837 H3     PRT 55 
PRT H11    H11  H 0  1 N N N 45.631 46.558 43.511 -5.823  1.529  2.110  H11    PRT 56 
PRT H1     H1   H 0  1 N N N 44.464 48.469 43.744 -4.799  2.165  -0.664 H1     PRT 57 
PRT H12    H12  H 0  1 N N N 43.654 48.250 41.947 -5.042  4.285  0.231  H12    PRT 58 
PRT H13    H13  H 0  1 N N N 45.294 50.226 42.894 -6.920  2.498  -1.513 H13    PRT 59 
PRT H2     H2   H 0  1 N N N 45.951 50.603 41.124 -6.819  4.560  -0.493 H2     PRT 60 
PRT H14    H14  H 0  1 N N N 47.645 49.959 42.268 -8.260  1.909  1.132  H14    PRT 61 
PRT H151   1H15 H 0  0 N N N 48.219 50.952 42.576 -9.447  1.784  -1.087 H151   PRT 62 
PRT H152   2H15 H 0  0 N N N 46.985 51.240 43.756 -8.303  0.517  -1.591 H152   PRT 63 
# 
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 
PRT O1G   PG     SING N N 1  
PRT PG    O2G    SING N N 2  
PRT PG    O3G    DOUB N N 3  
PRT PG    O3B    SING N N 4  
PRT O3B   PB     SING N N 5  
PRT PB    O1B    SING N N 6  
PRT PB    O2B    DOUB N N 7  
PRT PB    O3A    SING N N 8  
PRT O3A   PA     SING N N 9  
PRT PA    O1A    SING N N 10 
PRT PA    O2A    DOUB N N 11 
PRT PA    "O5'"  SING N N 12 
PRT "O5'" "C5'"  SING N N 13 
PRT "C5'" "C4'"  SING N N 14 
PRT "C5'" "H5'1" SING N N 15 
PRT "C5'" "H5'2" SING N N 16 
PRT "C4'" "O4'"  SING N N 17 
PRT "C4'" "C3'"  SING N N 18 
PRT "C4'" "H4'"  SING N N 19 
PRT "O4'" "C1'"  SING N N 20 
PRT "C3'" "O3'"  SING N N 21 
PRT "C3'" "C2'"  SING N N 22 
PRT "C3'" "H3'"  SING N N 23 
PRT "O3'" H4     SING N N 24 
PRT "C2'" "O2'"  SING N N 25 
PRT "C2'" "C1'"  SING N N 26 
PRT "C2'" "H2'"  SING N N 27 
PRT "O2'" H5     SING N N 28 
PRT "C1'" N9     SING N N 29 
PRT "C1'" "H1'"  SING N N 30 
PRT N9    C8     SING Y N 31 
PRT N9    C4     SING Y N 32 
PRT C8    N7     DOUB Y N 33 
PRT C8    H8     SING N N 34 
PRT C4    C5     DOUB Y N 35 
PRT C4    N3     SING Y N 36 
PRT C5    N7     SING Y N 37 
PRT C5    C6     SING Y N 38 
PRT C6    N6     DOUB N N 39 
PRT C6    N1     SING Y N 40 
PRT N6    HN6    SING N N 41 
PRT N3    C2     DOUB Y N 42 
PRT C2    N1     SING Y N 43 
PRT C2    H3     SING N N 44 
PRT N1    C11    SING N N 45 
PRT C11   C12    SING N N 46 
PRT C11   O14    SING N N 47 
PRT C11   H11    SING N N 48 
PRT C12   O12    SING N N 49 
PRT C12   C13    SING N N 50 
PRT C12   H1     SING N N 51 
PRT O12   H12    SING N N 52 
PRT C13   O13    SING N N 53 
PRT C13   C14    SING N N 54 
PRT C13   H13    SING N N 55 
PRT O13   H2     SING N N 56 
PRT O14   C14    SING N N 57 
PRT C14   C15    SING N N 58 
PRT C14   H14    SING N N 59 
PRT C15   O15    SING N N 60 
PRT C15   H151   SING N N 61 
PRT C15   H152   SING N N 62 
PRT O15   P      SING N N 63 
PRT P     O3P    SING N N 64 
PRT P     O1P    SING N N 65 
PRT P     O2P    DOUB N N 66 
# 
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 
PRT SMILES           ACDLabs              10.04 [O-]P([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC4OC(n1c2N=CN(C(=[N@H])c2nc1)C3OC(C(O)C3O)COP([O-])([O-])=O)C(O)C4O 
PRT InChI            InChI                1.02b 
;InChI=1/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9+,10-,11-,14-,15+/m1/s1/fC15H19N5O20P4/q-6
;
PRT InChIKey         InChI                1.02b RKNHJBVBFHDXGR-ZKUQPTNRDL 
PRT SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]([O-])([O-])=O)N2C=Nc3n(cnc3C2=N)[C@H]4O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])([O-])=O)[C@H](O)[C@H]4O 
PRT SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P]([O-])([O-])=O)N2C=Nc3n(cnc3C2=N)[CH]4O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])([O-])=O)[CH](O)[CH]4O 
PRT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(n1C3[C@@H](C([C@H](O3)CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O)O)N=CN(C2=N)C4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O 
PRT SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=CN(C2=N)C4C(C(C(O4)COP(=O)([O-])[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 
PRT "SYSTEMATIC NAME" ACDLabs              10.04 (6Z)-9-[5-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)-alpha-D-xylofuranosyl]-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-imine                                
PRT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[[(2R,4R)-5-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-6-imino-purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate" 
# 
