data_B6P
# 
_chem_comp.id                                    B6P 
_chem_comp.name                                  
;P1,P6-Di(adenosine-5') hexaphosphate
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H30 N10 O25 P6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-05-27 
_chem_comp.pdbx_modified_date                    2011-07-22 
_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                        996.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B6P 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3RQH 
_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 
B6P N1   N1   N 0 1 Y N N 22.406 26.815 29.327 -5.468 -7.786 2.799  N1   B6P 1  
B6P C2   C2   C 0 1 Y N N 21.088 26.991 29.134 -5.652 -7.783 1.491  C2   B6P 2  
B6P N3   N3   N 0 1 Y N N 20.516 26.773 27.924 -5.904 -6.682 0.816  N3   B6P 3  
B6P C4   C4   C 0 1 Y N N 21.295 26.376 26.900 -5.985 -5.510 1.436  C4   B6P 4  
B6P C5   C5   C 0 1 Y N N 22.647 26.135 27.065 -5.798 -5.460 2.828  C5   B6P 5  
B6P C6   C6   C 0 1 Y N N 23.201 26.385 28.316 -5.530 -6.662 3.505  C6   B6P 6  
B6P N6   N6   N 0 1 N N N 24.517 26.203 28.474 -5.336 -6.674 4.875  N6   B6P 7  
B6P N7   N7   N 0 1 Y N N 23.167 25.761 25.839 -5.931 -4.165 3.202  N7   B6P 8  
B6P C8   C8   C 0 1 Y N N 22.109 25.730 24.974 -6.183 -3.435 2.154  C8   B6P 9  
B6P N9   N9   N 0 1 Y N N 20.990 26.110 25.611 -6.226 -4.219 1.040  N9   B6P 10 
B6P PA   PA   P 0 1 N N N 19.482 26.001 19.229 -6.397 2.009  -1.092 PA   B6P 11 
B6P PB   PB   P 0 1 N N N 19.120 23.418 17.617 -4.426 4.201  -1.404 PB   B6P 12 
B6P PD   PD   P 0 1 N N N 20.412 23.733 13.375 0.720  5.419  0.804  PD   B6P 13 
B6P PE   PE   P 0 1 N N N 23.127 24.766 13.452 3.591  4.701  0.964  PE   B6P 14 
B6P PG   PG   P 0 1 N N N 21.350 22.815 15.973 -1.845 5.466  -0.682 PG   B6P 15 
B6P PZ   PZ   P 0 1 N N N 24.687 25.648 11.404 5.722  2.703  1.466  PZ   B6P 16 
B6P C11  C11  C 0 1 N N R 19.619 26.208 25.076 -6.483 -3.766 -0.329 C11  B6P 17 
B6P C12  C12  C 0 1 N N R 22.980 30.003 7.887  6.792  -2.890 0.080  C12  B6P 18 
B6P O1A  O1A  O 0 1 N N N 20.837 26.628 19.296 -6.990 2.291  0.378  O1A  B6P 19 
B6P O1B  O1B  O 0 1 N N N 18.688 24.322 16.497 -5.162 5.087  -0.475 O1B  B6P 20 
B6P O1D  O1D  O 0 1 N N N 19.019 24.373 13.263 0.275  5.391  2.351  O1D  B6P 21 
B6P O1E  O1E  O 0 1 N N N 23.387 23.320 13.052 3.719  5.237  2.337  O1E  B6P 22 
B6P O1G  O1G  O 0 1 N N N 21.784 24.260 16.293 -1.526 6.356  -1.985 O1G  B6P 23 
B6P N1Y  N1Y  N 0 1 Y N N 22.855 35.038 6.970  7.565  -6.545 -3.529 N1Y  B6P 24 
B6P O1Z  O1Z  O 0 1 N N N 25.587 26.666 12.026 6.960  3.310  0.636  O1Z  B6P 25 
B6P C21  C21  C 0 1 N N R 19.374 27.457 24.279 -7.993 -3.868 -0.664 C21  B6P 26 
B6P O21  O21  O 0 1 N N N 19.063 28.609 25.092 -8.322 -5.175 -1.140 O21  B6P 27 
B6P C22  C22  C 0 1 N N R 24.312 29.341 7.681  7.735  -3.243 1.251  C22  B6P 28 
B6P O22  O22  O 0 1 N N N 25.007 29.796 6.501  7.370  -4.499 1.826  O22  B6P 29 
B6P O2A  O2A  O 0 1 N N N 18.445 26.550 18.256 -7.303 2.586  -2.109 O2A  B6P 30 
B6P O2B  O2B  O 0 1 N N N 18.063 22.437 18.030 -4.685 4.678  -2.920 O2B  B6P 31 
B6P O2D  O2D  O 0 1 N N N 20.890 22.798 12.260 1.020  6.812  0.402  O2D  B6P 32 
B6P O2E  O2E  O 0 1 N N N 23.657 25.168 14.827 4.258  5.731  -0.079 O2E  B6P 33 
B6P O2G  O2G  O 0 1 N N N 22.450 21.750 15.907 -2.472 6.315  0.355  O2G  B6P 34 
B6P C2Y  C2Y  C 0 1 Y N N 22.734 34.008 6.116  6.876  -6.627 -2.405 C2Y  B6P 35 
B6P O2Z  O2Z  O 0 1 N N N 25.236 24.269 11.056 5.845  3.090  2.889  O2Z  B6P 36 
B6P C31  C31  C 0 1 N N S 18.265 26.947 23.353 -8.148 -2.816 -1.788 C31  B6P 37 
B6P O31  O31  O 0 1 N N N 16.983 26.957 23.996 -8.111 -3.444 -3.071 O31  B6P 38 
B6P C32  C32  C 0 1 N N S 23.866 27.875 7.696  7.518  -2.099 2.266  C32  B6P 39 
B6P O32  O32  O 0 1 N N N 23.328 27.466 6.431  7.012  -2.614 3.500  O32  B6P 40 
B6P O3A  O3A  O 0 1 N N N 19.722 24.374 18.845 -4.942 2.687  -1.222 O3A  B6P 41 
B6P O3B  O3B  O 0 1 N N N 20.316 22.439 17.165 -2.851 4.273  -1.080 O3B  B6P 42 
B6P O3D  O3D  O 0 1 N N N 21.505 24.908 13.664 2.033  4.509  0.606  O3D  B6P 43 
B6P O3E  O3E  O 0 1 N N N 23.514 25.738 12.351 4.342  3.280  0.870  O3E  B6P 44 
B6P O3G  O3G  O 0 1 N N N 20.364 22.749 14.682 -0.475 4.843  -0.109 O3G  B6P 45 
B6P N3Y  N3Y  N 0 1 Y N N 22.786 32.723 6.546  6.760  -5.614 -1.572 N3Y  B6P 46 
B6P C41  C41  C 0 1 N N R 18.697 25.508 22.985 -6.931 -1.887 -1.607 C41  B6P 47 
B6P O41  O41  O 0 1 N N N 19.469 25.137 24.115 -6.201 -2.356 -0.460 O41  B6P 48 
B6P C42  C42  C 0 1 N N R 22.795 27.806 8.810  6.469  -1.190 1.589  C42  B6P 49 
B6P O42  O42  O 0 1 N N N 22.287 29.130 8.809  6.603  -1.461 0.176  O42  B6P 50 
B6P C4Y  C4Y  C 0 1 Y N N 22.968 32.486 7.859  7.343  -4.449 -1.836 C4Y  B6P 51 
B6P C51  C51  C 0 1 N N N 19.614 25.464 21.763 -7.403 -0.451 -1.374 C51  B6P 52 
B6P O51  O51  O 0 1 N N N 18.791 25.825 20.655 -6.271 0.420  -1.324 O51  B6P 53 
B6P C52  C52  C 0 1 N N N 23.398 27.543 10.190 6.773  0.281  1.879  C52  B6P 54 
B6P O52  O52  O 0 1 N N N 23.876 26.200 10.147 5.729  1.098  1.343  O52  B6P 55 
B6P C5Y  C5Y  C 0 1 Y N N 23.048 33.514 8.781  8.088  -4.311 -3.020 C5Y  B6P 56 
B6P C6Y  C6Y  C 0 1 Y N N 23.006 34.818 8.300  8.183  -5.421 -3.877 C6Y  B6P 57 
B6P N6Y  N6Y  N 0 1 N N N 23.132 35.821 9.177  8.903  -5.344 -5.056 N6Y  B6P 58 
B6P N7Y  N7Y  N 0 1 Y N N 23.249 32.954 10.029 8.568  -3.045 -3.044 N7Y  B6P 59 
B6P C8Y  C8Y  C 0 1 Y N N 23.230 31.600 9.843  8.175  -2.412 -1.977 C8Y  B6P 60 
B6P N9Y  N9Y  N 0 1 Y N N 23.072 31.323 8.539  7.416  -3.236 -1.200 N9Y  B6P 61 
B6P H2   H2   H 0 1 N N N 20.471 27.313 29.960 -5.593 -8.720 0.956  H2   B6P 62 
B6P HN6  HN6  H 0 1 N N N 24.775 26.430 29.413 -5.384 -5.847 5.379  HN6  B6P 63 
B6P HN6A HN6A H 0 0 N N N 24.746 25.248 28.287 -5.152 -7.510 5.331  HN6A B6P 64 
B6P H8   H8   H 0 1 N N N 22.165 25.443 23.934 -6.335 -2.366 2.166  H8   B6P 65 
B6P H11  H11  H 0 1 N N N 18.934 26.182 25.936 -5.892 -4.343 -1.040 H11  B6P 66 
B6P H12  H12  H 0 1 N N N 22.494 30.158 6.913  5.839  -3.407 0.189  H12  B6P 67 
B6P HO1A HO1A H 0 0 N N N 20.885 27.346 18.675 -6.446 1.940  1.096  HO1A B6P 68 
B6P HO1D HO1D H 0 0 N N N 18.602 24.087 12.459 0.062  4.508  2.683  HO1D B6P 69 
B6P HO1G HO1G H 0 0 N N N 22.726 24.289 16.411 -1.113 5.863  -2.707 HO1G B6P 70 
B6P HO1Z HO1Z H 0 0 N N N 26.456 26.297 12.135 6.945  3.096  -0.307 HO1Z B6P 71 
B6P H21  H21  H 0 1 N N N 20.238 27.865 23.734 -8.602 -3.607 0.201  H21  B6P 72 
B6P HO21 HO21 H 0 0 N N N 18.919 29.363 24.532 -9.256 -5.289 -1.363 HO21 B6P 73 
B6P H22  H22  H 0 1 N N N 25.088 29.564 8.428  8.772  -3.263 0.914  H22  B6P 74 
B6P HO22 HO22 H 0 0 N N N 25.838 29.342 6.428  7.930  -4.771 2.567  HO22 B6P 75 
B6P HO2B HO2B H 0 0 N N N 17.287 22.564 17.497 -4.232 4.141  -3.584 HO2B B6P 76 
B6P HO2E HO2E H 0 0 N N N 24.083 24.422 15.233 4.210  5.443  -1.001 HO2E B6P 77 
B6P H2Y  H2Y  H 0 1 N N N 22.592 34.208 5.064  6.390  -7.559 -2.161 H2Y  B6P 78 
B6P H31  H31  H 0 1 N N N 18.146 27.589 22.467 -9.077 -2.259 -1.664 H31  B6P 79 
B6P HO31 HO31 H 0 0 N N N 16.323 26.635 23.393 -8.821 -4.083 -3.217 HO31 B6P 80 
B6P H32  H32  H 0 1 N N N 24.709 27.194 7.882  8.447  -1.554 2.432  H32  B6P 81 
B6P HO32 HO32 H 0 0 N N N 23.063 26.555 6.479  7.606  -3.239 3.939  HO32 B6P 82 
B6P H41  H41  H 0 1 N N N 17.833 24.869 22.750 -6.296 -1.932 -2.491 H41  B6P 83 
B6P H42  H42  H 0 1 N N N 22.068 27.001 8.628  5.467  -1.445 1.932  H42  B6P 84 
B6P H51  H51  H 0 1 N N N 20.450 26.170 21.876 -8.059 -0.147 -2.190 H51  B6P 85 
B6P H51A H51A H 0 0 N N N 20.034 24.457 21.626 -7.947 -0.395 -0.431 H51A B6P 86 
B6P H52  H52  H 0 1 N N N 24.220 28.244 10.398 6.835  0.433  2.957  H52  B6P 87 
B6P H52A H52A H 0 0 N N N 22.639 27.663 10.978 7.721  0.555  1.418  H52A B6P 88 
B6P HN6Y HN6Y H 0 0 N N N 23.095 36.695 8.692  8.961  -6.117 -5.640 HN6Y B6P 89 
B6P HN6B HN6B H 0 0 N N N 22.387 35.777 9.842  9.349  -4.518 -5.299 HN6B B6P 90 
B6P H8Y  H8Y  H 0 1 N N N 23.327 30.864 10.627 8.414  -1.386 -1.741 H8Y  B6P 91 
# 
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 
B6P C6  N1   DOUB Y N 1  
B6P C2  N1   SING Y N 2  
B6P N3  C2   DOUB Y N 3  
B6P C2  H2   SING N N 4  
B6P C4  N3   SING Y N 5  
B6P N9  C4   SING Y N 6  
B6P C4  C5   DOUB Y N 7  
B6P N7  C5   SING Y N 8  
B6P C5  C6   SING Y N 9  
B6P C6  N6   SING N N 10 
B6P N6  HN6  SING N N 11 
B6P N6  HN6A SING N N 12 
B6P C8  N7   DOUB Y N 13 
B6P C8  N9   SING Y N 14 
B6P C8  H8   SING N N 15 
B6P C11 N9   SING N N 16 
B6P O2A PA   DOUB N N 17 
B6P O3A PA   SING N N 18 
B6P PA  O1A  SING N N 19 
B6P PA  O51  SING N N 20 
B6P O1B PB   DOUB N N 21 
B6P O3B PB   SING N N 22 
B6P PB  O2B  SING N N 23 
B6P PB  O3A  SING N N 24 
B6P O2D PD   DOUB N N 25 
B6P O1D PD   SING N N 26 
B6P PD  O3D  SING N N 27 
B6P PD  O3G  SING N N 28 
B6P O3E PE   SING N N 29 
B6P O1E PE   DOUB N N 30 
B6P PE  O3D  SING N N 31 
B6P PE  O2E  SING N N 32 
B6P O3G PG   SING N N 33 
B6P O2G PG   DOUB N N 34 
B6P PG  O1G  SING N N 35 
B6P PG  O3B  SING N N 36 
B6P O52 PZ   SING N N 37 
B6P O2Z PZ   DOUB N N 38 
B6P PZ  O1Z  SING N N 39 
B6P PZ  O3E  SING N N 40 
B6P O41 C11  SING N N 41 
B6P C21 C11  SING N N 42 
B6P C11 H11  SING N N 43 
B6P C22 C12  SING N N 44 
B6P C12 N9Y  SING N N 45 
B6P C12 O42  SING N N 46 
B6P C12 H12  SING N N 47 
B6P O1A HO1A SING N N 48 
B6P O1D HO1D SING N N 49 
B6P O1G HO1G SING N N 50 
B6P C2Y N1Y  DOUB Y N 51 
B6P N1Y C6Y  SING Y N 52 
B6P O1Z HO1Z SING N N 53 
B6P C31 C21  SING N N 54 
B6P C21 O21  SING N N 55 
B6P C21 H21  SING N N 56 
B6P O21 HO21 SING N N 57 
B6P O22 C22  SING N N 58 
B6P C22 C32  SING N N 59 
B6P C22 H22  SING N N 60 
B6P O22 HO22 SING N N 61 
B6P O2B HO2B SING N N 62 
B6P O2E HO2E SING N N 63 
B6P C2Y N3Y  SING Y N 64 
B6P C2Y H2Y  SING N N 65 
B6P C41 C31  SING N N 66 
B6P C31 O31  SING N N 67 
B6P C31 H31  SING N N 68 
B6P O31 HO31 SING N N 69 
B6P O32 C32  SING N N 70 
B6P C32 C42  SING N N 71 
B6P C32 H32  SING N N 72 
B6P O32 HO32 SING N N 73 
B6P N3Y C4Y  DOUB Y N 74 
B6P C51 C41  SING N N 75 
B6P C41 O41  SING N N 76 
B6P C41 H41  SING N N 77 
B6P O42 C42  SING N N 78 
B6P C42 C52  SING N N 79 
B6P C42 H42  SING N N 80 
B6P C4Y N9Y  SING Y N 81 
B6P C4Y C5Y  SING Y N 82 
B6P O51 C51  SING N N 83 
B6P C51 H51  SING N N 84 
B6P C51 H51A SING N N 85 
B6P O52 C52  SING N N 86 
B6P C52 H52  SING N N 87 
B6P C52 H52A SING N N 88 
B6P C6Y C5Y  DOUB Y N 89 
B6P C5Y N7Y  SING Y N 90 
B6P C6Y N6Y  SING N N 91 
B6P N6Y HN6Y SING N N 92 
B6P N6Y HN6B SING N N 93 
B6P C8Y N7Y  DOUB Y N 94 
B6P N9Y C8Y  SING Y N 95 
B6P C8Y H8Y  SING N N 96 
# 
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 
B6P SMILES_CANONICAL CACTVS               3.370 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O" 
B6P SMILES           CACTVS               3.370 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O" 
B6P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N" 
B6P SMILES           "OpenEye OEToolkits" 1.7.2 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N" 
B6P InChI            InChI                1.03  
;InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
;
B6P InChIKey         InChI                1.03  PZCFFCOJNXGTIM-XPWFQUROSA-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 
B6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 
;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen 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 
B6P "Create component"     2011-05-27 RCSB 
B6P "Modify aromatic_flag" 2011-06-04 RCSB 
B6P "Modify descriptor"    2011-06-04 RCSB 
# 
