data_B4P
# 
_chem_comp.id                                    B4P 
_chem_comp.name                                  "BIS(ADENOSINE)-5'-TETRAPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 N10 O19 P4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-25 
_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                        836.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B4P 
_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 
B4P PA   PA   P 0 1 N N S 22.201 6.089  19.452 3.253   -1.837 0.119  PA   B4P 1  
B4P O1A  O1A  O 0 1 N N N 22.416 6.745  18.144 3.228   -0.965 1.315  O1A  B4P 2  
B4P O2A  O2A  O 0 1 N N N 21.476 6.864  20.478 2.848   -3.337 0.540  O2A  B4P 3  
B4P O3A  O3A  O 0 1 N N N 21.770 4.549  19.290 2.204   -1.283 -0.970 O3A  B4P 4  
B4P PB   PB   P 0 1 N N S 20.344 3.896  18.917 0.898   -0.807 -0.157 PB   B4P 5  
B4P O1B  O1B  O 0 1 N N N 20.857 2.643  18.377 1.312   -0.024 1.028  O1B  B4P 6  
B4P O2B  O2B  O 0 1 N N N 19.561 4.700  17.951 0.062   -2.098 0.318  O2B  B4P 7  
B4P O3B  O3B  O 0 1 N N N 19.580 3.556  20.304 -0.023  0.107  -1.110 O3B  B4P 8  
B4P PG   PG   P 0 1 N N S 17.985 3.557  20.606 -0.985  0.965  -0.144 PG   B4P 9  
B4P O1G  O1G  O 0 1 N N N 17.476 4.926  20.866 -1.448  0.112  0.973  O1G  B4P 10 
B4P O2G  O2G  O 0 1 N N N 17.289 2.760  19.558 -0.171  2.224  0.443  O2G  B4P 11 
B4P O3G  O3G  O 0 1 N N N 18.082 2.680  21.967 -2.256  1.490  -0.981 O3G  B4P 12 
B4P PD   PD   P 0 1 N N S 16.945 2.326  23.101 -3.351  1.979  0.093  PD   B4P 13 
B4P O1D  O1D  O 0 1 N N N 16.975 0.838  23.248 -3.376  1.037  1.235  O1D  B4P 14 
B4P O2D  O2D  O 0 1 N N N 17.317 3.050  24.336 -2.966  3.451  0.619  O2D  B4P 15 
B4P O5E  AO5* O 0 1 N N N 23.694 5.984  20.010 4.733   -1.837 -0.514 O5E  B4P 16 
B4P C5E  AC5* C 0 1 N N N 23.863 5.533  21.343 5.629   -2.224 0.531  C5E  B4P 17 
B4P C4E  AC4* C 0 1 N N R 24.868 6.417  22.062 7.061   -2.245 -0.007 C4E  B4P 18 
B4P O4E  AO4* O 0 1 N N N 26.197 6.203  21.583 7.489   -0.908 -0.349 O4E  B4P 19 
B4P C3E  AC3* C 0 1 N N S 24.677 7.945  21.924 8.044   -2.705 1.092  C3E  B4P 20 
B4P O3E  AO3* O 0 1 N N N 25.346 8.532  23.016 8.349   -4.093 0.941  O3E  B4P 21 
B4P C2E  AC2* C 0 1 N N R 25.443 8.295  20.628 9.306   -1.843 0.853  C2E  B4P 22 
B4P O2E  AO2* O 0 1 N N N 26.145 9.548  20.716 10.429  -2.673 0.550  O2E  B4P 23 
B4P C1E  AC1* C 0 1 N N R 26.421 7.150  20.562 8.933   -0.962 -0.360 C1E  B4P 24 
B4P N9A  AN9  N 0 1 Y N N 27.112 6.824  19.345 9.495   0.382  -0.206 N9A  B4P 25 
B4P C8A  AC8  C 0 1 Y N N 26.489 6.695  18.135 8.864   1.462  0.335  C8A  B4P 26 
B4P N7A  AN7  N 0 1 Y N N 27.295 6.275  17.223 9.656   2.495  0.314  N7A  B4P 27 
B4P C5A  AC5  C 0 1 Y N N 28.529 6.124  17.797 10.842  2.143  -0.237 C5A  B4P 28 
B4P C6A  AC6  C 0 1 Y N N 29.735 5.649  17.285 12.040  2.820  -0.520 C6A  B4P 29 
B4P N6A  AN6  N 0 1 N N N 29.771 5.190  16.024 12.187  4.161  -0.207 N6A  B4P 30 
B4P N1A  AN1  N 0 1 Y N N 30.793 5.669  18.130 13.032  2.143  -1.090 N1A  B4P 31 
B4P C2A  AC2  C 0 1 Y N N 30.595 6.010  19.414 12.901  0.864  -1.391 C2A  B4P 32 
B4P N3A  AN3  N 0 1 Y N N 29.508 6.464  20.023 11.796  0.190  -1.150 N3A  B4P 33 
B4P C4A  AC4  C 0 1 Y N N 28.440 6.487  19.168 10.751  0.784  -0.582 C4A  B4P 34 
B4P O5F  BO5* O 0 1 N N N 13.178 3.399  22.744 -4.803  2.019  -0.601 O5F  B4P 35 
B4P C5F  BC5* C 0 1 N N N 13.096 3.370  24.177 -5.742  2.343  0.426  C5F  B4P 36 
B4P C4F  BC4* C 0 1 N N R 11.797 2.648  24.646 -7.150  2.398  -0.171 C4F  B4P 37 
B4P O4F  BO4* O 0 1 N N N 10.642 3.052  23.872 -7.552  1.086  -0.598 O4F  B4P 38 
B4P C3F  BC3* C 0 1 N N S 11.850 1.118  24.442 -8.156  2.862  0.902  C3F  B4P 39 
B4P O3F  BO3* O 0 1 N N N 12.535 0.450  25.490 -8.805  4.069  0.499  O3F  B4P 40 
B4P C2F  BC2* C 0 1 N N R 10.402 0.698  24.318 -9.178  1.698  0.987  C2F  B4P 41 
B4P O2F  BO2* O 0 1 N N N 9.706  0.889  25.519 -10.511 2.199  1.107  O2F  B4P 42 
B4P C1F  BC1* C 0 1 N N R 10.066 1.830  23.414 -8.975  0.987  -0.375 C1F  B4P 43 
B4P N9B  BN9  N 0 1 Y N N 9.747  1.616  22.023 -9.388  -0.417 -0.295 N9B  B4P 44 
B4P C8B  BC8  C 0 1 Y N N 10.182 2.374  20.967 -8.593  -1.473 0.038  C8B  B4P 45 
B4P N7B  BN7  N 0 1 Y N N 9.821  1.888  19.815 -9.285  -2.575 0.011  N7B  B4P 46 
B4P C5B  BC5  C 0 1 Y N N 9.099  0.730  20.087 -10.564 -2.297 -0.340 C5B  B4P 47 
B4P C6B  BC6  C 0 1 Y N N 8.487  -0.225 19.272 -11.727 -3.063 -0.527 C6B  B4P 48 
B4P N6B  BN6  N 0 1 N N N 8.669  -0.222 17.956 -11.708 -4.434 -0.344 N6B  B4P 49 
B4P N1B  BN1  N 0 1 Y N N 7.799  -1.199 19.879 -12.845 -2.440 -0.883 N1B  B4P 50 
B4P C2B  BC2  C 0 1 Y N N 7.763  -1.199 21.208 -12.872 -1.131 -1.060 C2B  B4P 51 
B4P N3B  BN3  N 0 1 Y N N 8.373  -0.426 22.108 -11.808 -0.374 -0.897 N3B  B4P 52 
B4P C4B  BC4  C 0 1 Y N N 9.034  0.571  21.499 -10.646 -0.907 -0.535 C4B  B4P 53 
B4P HOA2 2HOA H 0 0 N N N 21.337 6.442  21.318 2.876   -3.870 -0.266 HOA2 B4P 54 
B4P HOB2 2HOB H 0 0 N N N 18.720 4.315  17.731 -0.188  -2.580 -0.482 HOB2 B4P 55 
B4P HOG2 2HOG H 0 0 N N N 16.355 2.760  19.734 0.112   2.752  -0.316 HOG2 B4P 56 
B4P HOD2 2HOD H 0 0 N N N 16.660 2.845  24.991 -2.961  4.031  -0.154 HOD2 B4P 57 
B4P H51A AH51 H 0 0 N N N 22.893 5.469  21.890 5.361   -3.217 0.890  H51A B4P 58 
B4P H52A AH52 H 0 0 N N N 24.144 4.455  21.388 5.559   -1.509 1.351  H52A B4P 59 
B4P H4E  AH4* H 0 1 N N N 24.696 6.114  23.121 7.130   -2.899 -0.876 H4E  B4P 60 
B4P H3E  AH3* H 0 1 N N N 23.613 8.280  21.898 7.629   -2.512 2.081  H3E  B4P 61 
B4P HO3A AHO3 H 0 0 N N N 25.228 9.470  22.931 8.964   -4.323 1.651  HO3A B4P 62 
B4P H2E  AH2* H 0 1 N N N 24.778 8.414  19.740 9.515   -1.223 1.724  H2E  B4P 63 
B4P HO2A AHO2 H 0 0 N N N 26.615 9.763  19.919 10.574  -3.240 1.320  HO2A B4P 64 
B4P H1E  AH1* H 0 1 N N N 27.422 7.575  20.805 9.288   -1.418 -1.284 H1E  B4P 65 
B4P H8A  AH8  H 0 1 N N N 25.430 6.910  17.914 7.857   1.461  0.725  H8A  B4P 66 
B4P H61A AH61 H 0 0 N N N 30.653 4.842  15.649 13.020  4.616  -0.403 H61A B4P 67 
B4P H62A AH62 H 0 0 N N N 29.411 5.913  15.400 11.455  4.645  0.205  H62A B4P 68 
B4P H2A  AH2  H 0 1 N N N 31.469 5.898  20.077 13.732  0.352  -1.853 H2A  B4P 69 
B4P H51B BH51 H 0 0 N N N 14.006 2.915  24.632 -5.707  1.581  1.204  H51B B4P 70 
B4P H52B BH52 H 0 0 N N N 13.179 4.392  24.614 -5.491  3.313  0.855  H52B B4P 71 
B4P H4F  BH4* H 0 1 N N N 11.718 2.924  25.723 -7.168  3.085  -1.017 H4F  B4P 72 
B4P H3F  BH3* H 0 1 N N N 12.435 0.839  23.534 -7.654  3.000  1.860  H3F  B4P 73 
B4P HO3B BHO3 H 0 0 N N N 12.567 -0.491 25.364 -9.461  4.273  1.179  HO3B B4P 74 
B4P H2F  BH2* H 0 1 N N N 10.191 -0.355 24.021 -8.939  1.029  1.814  H2F  B4P 75 
B4P HO2B BHO2 H 0 0 N N N 8.796  0.625  25.441 -10.571 2.627  1.972  HO2B B4P 76 
B4P H1F  BH1* H 0 1 N N N 8.964  1.972  23.508 -9.523  1.503  -1.163 H1F  B4P 77 
B4P H8B  BH8  H 0 1 N N N 10.775 3.301  21.038 -7.545  -1.406 0.287  H8B  B4P 78 
B4P H61B BH61 H 0 0 N N N 8.222  -0.919 17.360 -10.885 -4.878 -0.083 H61B B4P 79 
B4P H62B BH62 H 0 0 N N N 9.672  -0.248 17.775 -12.517 -4.952 -0.476 H62B B4P 80 
B4P H2B  BH2  H 0 1 N N N 7.112  -1.977 21.640 -13.803 -0.665 -1.350 H2B  B4P 81 
# 
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 
B4P PA  O1A  DOUB N N 1  
B4P PA  O2A  SING N N 2  
B4P PA  O3A  SING N N 3  
B4P PA  O5E  SING N N 4  
B4P O2A HOA2 SING N N 5  
B4P O3A PB   SING N N 6  
B4P PB  O1B  DOUB N N 7  
B4P PB  O2B  SING N N 8  
B4P PB  O3B  SING N N 9  
B4P O2B HOB2 SING N N 10 
B4P O3B PG   SING N N 11 
B4P PG  O1G  DOUB N N 12 
B4P PG  O2G  SING N N 13 
B4P PG  O3G  SING N N 14 
B4P O2G HOG2 SING N N 15 
B4P O3G PD   SING N N 16 
B4P PD  O1D  DOUB N N 17 
B4P PD  O2D  SING N N 18 
B4P PD  O5F  SING N N 19 
B4P O2D HOD2 SING N N 20 
B4P O5E C5E  SING N N 21 
B4P C5E C4E  SING N N 22 
B4P C5E H51A SING N N 23 
B4P C5E H52A SING N N 24 
B4P C4E O4E  SING N N 25 
B4P C4E C3E  SING N N 26 
B4P C4E H4E  SING N N 27 
B4P O4E C1E  SING N N 28 
B4P C3E O3E  SING N N 29 
B4P C3E C2E  SING N N 30 
B4P C3E H3E  SING N N 31 
B4P O3E HO3A SING N N 32 
B4P C2E O2E  SING N N 33 
B4P C2E C1E  SING N N 34 
B4P C2E H2E  SING N N 35 
B4P O2E HO2A SING N N 36 
B4P C1E N9A  SING N N 37 
B4P C1E H1E  SING N N 38 
B4P N9A C8A  SING Y N 39 
B4P N9A C4A  SING Y N 40 
B4P C8A N7A  DOUB Y N 41 
B4P C8A H8A  SING N N 42 
B4P N7A C5A  SING Y N 43 
B4P C5A C6A  SING Y N 44 
B4P C5A C4A  DOUB Y N 45 
B4P C6A N6A  SING N N 46 
B4P C6A N1A  DOUB Y N 47 
B4P N6A H61A SING N N 48 
B4P N6A H62A SING N N 49 
B4P N1A C2A  SING Y N 50 
B4P C2A N3A  DOUB Y N 51 
B4P C2A H2A  SING N N 52 
B4P N3A C4A  SING Y N 53 
B4P O5F C5F  SING N N 54 
B4P C5F C4F  SING N N 55 
B4P C5F H51B SING N N 56 
B4P C5F H52B SING N N 57 
B4P C4F O4F  SING N N 58 
B4P C4F C3F  SING N N 59 
B4P C4F H4F  SING N N 60 
B4P O4F C1F  SING N N 61 
B4P C3F O3F  SING N N 62 
B4P C3F C2F  SING N N 63 
B4P C3F H3F  SING N N 64 
B4P O3F HO3B SING N N 65 
B4P C2F O2F  SING N N 66 
B4P C2F C1F  SING N N 67 
B4P C2F H2F  SING N N 68 
B4P O2F HO2B SING N N 69 
B4P C1F N9B  SING N N 70 
B4P C1F H1F  SING N N 71 
B4P N9B C8B  SING Y N 72 
B4P N9B C4B  SING Y N 73 
B4P C8B N7B  DOUB Y N 74 
B4P C8B H8B  SING N N 75 
B4P N7B C5B  SING Y N 76 
B4P C5B C6B  SING Y N 77 
B4P C5B C4B  DOUB Y N 78 
B4P C6B N6B  SING N N 79 
B4P C6B N1B  DOUB Y N 80 
B4P N6B H61B SING N N 81 
B4P N6B H62B SING N N 82 
B4P N1B C2B  SING Y N 83 
B4P C2B N3B  DOUB Y N 84 
B4P C2B H2B  SING N N 85 
B4P N3B C4B  SING Y N 86 
# 
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 
B4P InChI            InChI                1.02b 
;InChI=1/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)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)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/f/h35,37,39,41H,21-22H2
;
B4P InChIKey         InChI                1.02b YOAHKNVSNCMZGQ-WKHGSIGPDH 
B4P SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[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 
B4P SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[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 
B4P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N 
B4P SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N 
# 
_pdbx_chem_comp_identifier.comp_id           B4P 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        
"[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate" 
# 
