data_BA3
# 
_chem_comp.id                                    BA3 
_chem_comp.name                                  "BIS(ADENOSINE)-5'-TRIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H27 N10 O16 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-04 
_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                        756.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BA3 
_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        1VHT 
_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 
BA3 N9A  N9A  N 0 1 Y N N 41.750 31.909 65.944 0.101  -0.832 8.629   N9A  BA3 1  
BA3 C8A  C8A  C 0 1 Y N N 41.064 30.787 66.388 1.409  -0.643 8.295   C8A  BA3 2  
BA3 N7A  N7A  N 0 1 Y N N 39.755 30.897 66.371 2.179  -1.248 9.153   N7A  BA3 3  
BA3 C5A  C5A  C 0 1 Y N N 39.538 32.154 65.843 1.416  -1.857 10.092  C5A  BA3 4  
BA3 C6A  C6A  C 0 1 Y N N 38.349 32.779 65.580 1.684  -2.641 11.227  C6A  BA3 5  
BA3 N6A  N6A  N 0 1 N N N 37.259 32.300 65.769 2.986  -2.930 11.596  N6A  BA3 6  
BA3 N1A  N1A  N 0 1 Y N N 38.471 34.074 65.054 0.658  -3.095 11.940  N1A  BA3 7  
BA3 C2A  C2A  C 0 1 Y N N 39.683 34.626 64.808 -0.587 -2.824 11.595  C2A  BA3 8  
BA3 N3A  N3A  N 0 1 Y N N 40.835 34.036 65.051 -0.885 -2.098 10.538  N3A  BA3 9  
BA3 C4A  C4A  C 0 1 Y N N 40.714 32.787 65.562 0.073  -1.602 9.764   C4A  BA3 10 
BA3 O5B  O5B  O 0 1 N N N 44.134 28.764 66.183 -1.022 0.514  3.733   O5B  BA3 11 
BA3 C5B  C5B  C 0 1 N N N 45.074 29.262 65.221 -1.222 1.501  4.747   C5B  BA3 12 
BA3 C4B  C4B  C 0 1 N N R 44.975 30.704 65.094 -1.722 0.825  6.025   C4B  BA3 13 
BA3 O4B  O4B  O 0 1 N N N 43.703 31.155 64.794 -0.742 -0.115 6.513   O4B  BA3 14 
BA3 C3B  C3B  C 0 1 N N S 45.426 31.326 66.357 -1.873 1.862  7.160   C3B  BA3 15 
BA3 O3B  O3B  O 0 1 N N N 46.184 32.521 66.045 -3.234 2.282  7.278   O3B  BA3 16 
BA3 C2B  C2B  C 0 1 N N R 44.220 31.630 67.034 -1.429 1.097  8.430   C2B  BA3 17 
BA3 O2B  O2B  O 0 1 N N N 44.336 32.733 67.923 -2.503 1.023  9.370   O2B  BA3 18 
BA3 C1B  C1B  C 0 1 N N R 43.254 32.030 65.824 -1.061 -0.309 7.908   C1B  BA3 19 
BA3 PE   PE   P 0 1 N N R 44.458 27.412 66.908 -0.498 1.291  2.424   PE   BA3 20 
BA3 O1E  O1E  O 0 1 N N N 45.828 27.384 67.411 -1.513 2.281  1.999   O1E  BA3 21 
BA3 O2E  O2E  O 0 1 N N N 43.301 27.132 67.811 0.880  2.048  2.764   O2E  BA3 22 
BA3 O3E  O3E  O 0 1 N N N 44.332 26.459 65.683 -0.250 0.233  1.235   O3E  BA3 23 
BA3 PF   PF   P 0 1 N N N 44.810 25.027 65.433 0.268  1.074  -0.035  PF   BA3 24 
BA3 O1F  O1F  O 0 1 N N N 43.961 24.560 64.349 1.524  1.774  0.316   O1F  BA3 25 
BA3 O2F  O2F  O 0 1 N N N 44.860 24.308 66.734 -0.848 2.155  -0.455  O2F  BA3 26 
BA3 O3F  O3F  O 0 1 N N N 46.323 25.160 64.981 0.537  0.074  -1.267  O3F  BA3 27 
BA3 PG   PG   P 0 1 N N R 47.148 25.024 63.678 1.051  0.977  -2.496  PG   BA3 28 
BA3 O1G  O1G  O 0 1 N N N 46.860 26.323 62.862 2.295  1.679  -2.107  O1G  BA3 29 
BA3 O2G  O2G  O 0 1 N N N 46.960 23.770 62.899 -0.078 2.060  -2.876  O2G  BA3 30 
BA3 O5D  O5D  O 0 1 N N N 48.680 25.189 64.128 1.341  0.036  -3.770  O5D  BA3 31 
BA3 C5D  C5D  C 0 1 N N N 49.090 26.437 64.830 1.791  0.892  -4.822  C5D  BA3 32 
BA3 C4D  C4D  C 0 1 N N R 50.597 26.815 64.339 2.087  0.055  -6.068  C4D  BA3 33 
BA3 O4D  O4D  O 0 1 N N N 51.356 25.600 64.208 0.886  -0.597 -6.514  O4D  BA3 34 
BA3 C3D  C3D  C 0 1 N N S 50.517 27.323 62.888 2.566  0.970  -7.212  C3D  BA3 35 
BA3 O3D  O3D  O 0 1 N N N 50.222 28.723 62.850 3.881  0.606  -7.635  O3D  BA3 36 
BA3 C2D  C2D  C 0 1 N N R 51.895 27.084 62.430 1.541  0.719  -8.349  C2D  BA3 37 
BA3 O2D  O2D  O 0 1 N N N 52.692 28.021 63.166 2.194  0.650  -9.618  O2D  BA3 38 
BA3 C1D  C1D  C 0 1 N N R 52.142 25.641 63.020 0.949  -0.657 -7.955  C1D  BA3 39 
BA3 N9G  N9G  N 0 1 Y N N 51.850 24.468 62.119 -0.389 -0.829 -8.524  N9G  BA3 40 
BA3 C8G  C8G  C 0 1 Y N N 50.874 23.524 62.275 -1.560 -0.401 -7.972  C8G  BA3 41 
BA3 N7G  N7G  N 0 1 Y N N 50.812 22.577 61.395 -2.558 -0.721 -8.744  N7G  BA3 42 
BA3 C5G  C5G  C 0 1 Y N N 51.865 22.901 60.550 -2.092 -1.372 -9.837  C5G  BA3 43 
BA3 C6G  C6G  C 0 1 Y N N 52.320 22.222 59.372 -2.685 -1.938 -10.978 C6G  BA3 44 
BA3 N6G  N6G  N 0 1 N N N 51.820 21.195 58.888 -4.057 -1.892 -11.159 N6G  BA3 45 
BA3 N1G  N1G  N 0 1 Y N N 53.420 22.869 58.793 -1.899 -2.517 -11.879 N1G  BA3 46 
BA3 C2G  C2G  C 0 1 Y N N 54.026 24.025 59.285 -0.590 -2.565 -11.715 C2G  BA3 47 
BA3 N3G  N3G  N 0 1 Y N N 53.584 24.650 60.401 0.008  -2.049 -10.663 N3G  BA3 48 
BA3 C4G  C4G  C 0 1 Y N N 52.517 24.043 60.975 -0.694 -1.445 -9.711  C4G  BA3 49 
BA3 H8A  H8A  H 0 1 N N N 41.536 29.853 66.737 1.756  -0.076 7.444   H8A  BA3 50 
BA3 H6A1 1H6A H 0 0 N N N 36.373 32.765 65.573 3.158  -3.469 12.384  H6A1 BA3 51 
BA3 H6A2 2H6A H 0 0 N N N 37.229 32.013 66.747 3.726  -2.597 11.065  H6A2 BA3 52 
BA3 H2A  H2A  H 0 1 N N N 39.736 35.638 64.374 -1.390 -3.213 12.203  H2A  BA3 53 
BA3 H5B1 1H5B H 0 0 N N N 46.114 28.940 65.459 -0.280 2.010  4.949   H5B1 BA3 54 
BA3 H5B2 2H5B H 0 0 N N N 44.961 28.753 64.234 -1.961 2.226  4.406   H5B2 BA3 55 
BA3 H4B  H4B  H 0 1 N N N 45.622 30.996 64.235 -2.672 0.323  5.841   H4B  BA3 56 
BA3 H3B  H3B  H 0 1 N N N 46.089 30.678 66.976 -1.223 2.719  6.984   H3B  BA3 57 
BA3 H3   H3   H 0 1 N N N 46.473 32.920 66.856 -3.266 2.926  7.999   H3   BA3 58 
BA3 H2B  H2B  H 0 1 N N N 43.875 30.781 67.670 -0.560 1.576  8.880   H2B  BA3 59 
BA3 H2   H2   H 0 1 N N N 43.526 32.937 68.377 -2.726 1.933  9.611   H2   BA3 60 
BA3 H1B  H1B  H 0 1 N N N 43.340 33.133 65.692 -1.908 -0.987 8.013   H1B  BA3 61 
BA3 H2E  H2E  H 0 1 N N N 43.497 26.312 68.250 1.512  1.369  3.036   H2E  BA3 62 
BA3 H2F  H2F  H 0 1 N N N 45.156 23.419 66.578 -1.648 1.659  -0.676  H2F  BA3 63 
BA3 H2G  H2G  H 0 1 N N N 47.466 23.686 62.099 -0.870 1.562  -3.122  H2G  BA3 64 
BA3 H5D1 1H5D H 0 0 N N N 48.365 27.272 64.684 1.017  1.624  -5.051  H5D1 BA3 65 
BA3 H5D2 2H5D H 0 0 N N N 49.004 26.357 65.938 2.698  1.408  -4.507  H5D2 BA3 66 
BA3 H4D  H4D  H 0 1 N N N 51.037 27.546 65.056 2.852  -0.687 -5.843  H4D  BA3 67 
BA3 H3D  H3D  H 0 1 N N N 49.725 26.831 62.275 2.542  2.014  -6.900  H3D  BA3 68 
BA3 H4   H4   H 0 1 N N N 50.172 29.036 61.954 4.099  1.172  -8.389  H4   BA3 69 
BA3 H1   H1   H 0 1 N N N 52.099 27.173 61.337 0.767  1.488  -8.354  H1   BA3 70 
BA3 H2D  H2D  H 0 1 N N N 53.581 27.866 62.870 2.538  1.534  -9.804  H2D  BA3 71 
BA3 H1D  H1D  H 0 1 N N N 53.236 25.510 63.187 1.608  -1.464 -8.277  H1D  BA3 72 
BA3 H8G  H8G  H 0 1 N N N 50.144 23.526 63.102 -1.647 0.124  -7.033  H8G  BA3 73 
BA3 H6G1 1H6G H 0 0 N N N 52.143 20.712 58.050 -4.455 -2.286 -11.951 H6G1 BA3 74 
BA3 H6G2 2H6G H 0 0 N N N 50.830 21.396 58.741 -4.620 -1.466 -10.494 H6G2 BA3 75 
BA3 H5   H5   H 0 1 N N N 54.895 24.465 58.767 0.011  -3.047 -12.472 H5   BA3 76 
# 
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 
BA3 N9A C8A  SING Y N 1  
BA3 N9A C4A  SING Y N 2  
BA3 N9A C1B  SING N N 3  
BA3 C8A N7A  DOUB Y N 4  
BA3 C8A H8A  SING N N 5  
BA3 N7A C5A  SING Y N 6  
BA3 C5A C6A  SING Y N 7  
BA3 C5A C4A  DOUB Y N 8  
BA3 C6A N6A  SING N N 9  
BA3 C6A N1A  DOUB Y N 10 
BA3 N6A H6A1 SING N N 11 
BA3 N6A H6A2 SING N N 12 
BA3 N1A C2A  SING Y N 13 
BA3 C2A N3A  DOUB Y N 14 
BA3 C2A H2A  SING N N 15 
BA3 N3A C4A  SING Y N 16 
BA3 O5B C5B  SING N N 17 
BA3 O5B PE   SING N N 18 
BA3 C5B C4B  SING N N 19 
BA3 C5B H5B1 SING N N 20 
BA3 C5B H5B2 SING N N 21 
BA3 C4B O4B  SING N N 22 
BA3 C4B C3B  SING N N 23 
BA3 C4B H4B  SING N N 24 
BA3 O4B C1B  SING N N 25 
BA3 C3B O3B  SING N N 26 
BA3 C3B C2B  SING N N 27 
BA3 C3B H3B  SING N N 28 
BA3 O3B H3   SING N N 29 
BA3 C2B O2B  SING N N 30 
BA3 C2B C1B  SING N N 31 
BA3 C2B H2B  SING N N 32 
BA3 O2B H2   SING N N 33 
BA3 C1B H1B  SING N N 34 
BA3 PE  O1E  DOUB N N 35 
BA3 PE  O2E  SING N N 36 
BA3 PE  O3E  SING N N 37 
BA3 O2E H2E  SING N N 38 
BA3 O3E PF   SING N N 39 
BA3 PF  O1F  DOUB N N 40 
BA3 PF  O2F  SING N N 41 
BA3 PF  O3F  SING N N 42 
BA3 O2F H2F  SING N N 43 
BA3 O3F PG   SING N N 44 
BA3 PG  O1G  DOUB N N 45 
BA3 PG  O2G  SING N N 46 
BA3 PG  O5D  SING N N 47 
BA3 O2G H2G  SING N N 48 
BA3 O5D C5D  SING N N 49 
BA3 C5D C4D  SING N N 50 
BA3 C5D H5D1 SING N N 51 
BA3 C5D H5D2 SING N N 52 
BA3 C4D O4D  SING N N 53 
BA3 C4D C3D  SING N N 54 
BA3 C4D H4D  SING N N 55 
BA3 O4D C1D  SING N N 56 
BA3 C3D O3D  SING N N 57 
BA3 C3D C2D  SING N N 58 
BA3 C3D H3D  SING N N 59 
BA3 O3D H4   SING N N 60 
BA3 C2D O2D  SING N N 61 
BA3 C2D C1D  SING N N 62 
BA3 C2D H1   SING N N 63 
BA3 O2D H2D  SING N N 64 
BA3 C1D N9G  SING N N 65 
BA3 C1D H1D  SING N N 66 
BA3 N9G C8G  SING Y N 67 
BA3 N9G C4G  SING Y N 68 
BA3 C8G N7G  DOUB Y N 69 
BA3 C8G H8G  SING N N 70 
BA3 N7G C5G  SING Y N 71 
BA3 C5G C6G  SING Y N 72 
BA3 C5G C4G  DOUB Y N 73 
BA3 C6G N6G  SING N N 74 
BA3 C6G N1G  DOUB Y N 75 
BA3 N6G H6G1 SING N N 76 
BA3 N6G H6G2 SING N N 77 
BA3 N1G C2G  SING Y N 78 
BA3 C2G N3G  DOUB Y N 79 
BA3 C2G H5   SING N N 80 
BA3 N3G C4G  SING Y N 81 
# 
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 
BA3 InChI            InChI                1.02b 
;InChI=1/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)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)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/f/h35,37,39H,21-22H2
;
BA3 InChIKey         InChI                1.02b QCICUPZZLIQAPA-MXSAYJJQDI 
BA3 SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[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 
BA3 SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[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 
BA3 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)OP(=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N 
BA3 SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N 
# 
_pdbx_chem_comp_identifier.comp_id           BA3 
_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] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate" 
# 
