data_128
# 
_chem_comp.id                                    128 
_chem_comp.name                                  "SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C16 H17 N8 O19 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-02-28 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        718.270 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     128 
_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        1I5D 
_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 
128 PG     PG   P 0  1 N N N 12.178 64.572 12.762 -8.681  -0.016 0.013  PG     128 1  
128 O1G    O1G  O 0  1 N N N 13.105 64.540 11.548 -8.472  0.696  1.294  O1G    128 2  
128 O2G    O2G  O 0  1 N N N 12.740 63.706 13.882 -10.058 0.478  -0.658 O2G    128 3  
128 O3G    O3G  O 0  1 N N N 11.613 65.972 13.203 -8.754  -1.601 0.285  O3G    128 4  
128 PB     PB   P 0  1 N N S 9.506  64.044 11.199 -6.105  0.163  -0.117 PB     128 5  
128 O1B    O1B  O 0  1 N N N 10.301 64.699 10.050 -6.171  -1.064 0.708  O1B    128 6  
128 O2B    O2B  O 0  1 N N N 8.309  64.832 11.713 -5.948  1.446  0.842  O2B    128 7  
128 O3B    O3B  O 0  1 N N N 10.649 63.852 12.341 -7.455  0.301  -0.983 O3B    128 8  
128 PA     PA   P 0  1 N N S 7.864  61.441 11.015 -3.633  -0.579 -0.266 PA     128 9  
128 O1A    O1A  O 0  1 N N N 7.076  61.920 12.290 -3.639  -0.033 1.110  O1A    128 10 
128 O2A    O2A  O 0  1 N N N 6.954  60.885 9.950  -3.823  -2.177 -0.209 O2A    128 11 
128 O3A    O3A  O 0  1 N N N 8.720  62.684 10.506 -4.839  0.075  -1.108 O3A    128 12 
128 "O5'"  O5*  O 0  1 N N N 9.071  60.587 11.746 -2.231  -0.230 -0.976 "O5'"  128 13 
128 "C5'"  C5*  C 0  1 N N N 9.957  61.195 12.796 -1.200  -0.734 -0.124 "C5'"  128 14 
128 "C4'"  C4*  C 0  1 N N R 11.301 60.300 12.755 0.166   -0.433 -0.744 "C4'"  128 15 
128 "O4'"  O4*  O 0  1 N N N 11.638 59.758 14.039 0.393   0.986  -0.761 "O4'"  128 16 
128 "C3'"  C3*  C 0  1 N N R 11.372 59.140 11.902 1.281   -1.067 0.107  "C3'"  128 17 
128 "O3'"  O3*  O 0  1 N N N 12.594 59.262 11.203 2.110   -1.883 -0.753 "O3'"  128 18 
128 "C2'"  C2*  C 0  1 N N R 11.585 57.905 12.803 2.208   0.131  0.476  "C2'"  128 19 
128 "O2'"  O2*  O 0  1 N N N 12.482 56.946 12.199 3.544   -0.345 0.183  "O2'"  128 20 
128 "C1'"  C1*  C 0  1 N N R 12.122 58.446 14.165 1.810   1.187  -0.583 "C1'"  128 21 
128 N9     N9   N 0  1 Y N N 11.312 57.778 15.377 2.079   2.539  -0.087 N9     128 22 
128 C8     C8   C 0  1 Y N N 11.757 57.676 16.665 1.197   3.351  0.561  C8     128 23 
128 N7     N7   N 0  1 Y N N 10.842 57.070 17.433 1.769   4.481  0.859  N7     128 24 
128 C5     C5   C 0  1 Y N N 9.815  56.783 16.629 3.053   4.465  0.427  C5     128 25 
128 C6     C6   C 0  1 Y N N 8.565  56.139 16.942 4.118   5.381  0.459  C6     128 26 
128 N6     N6   N 0  1 N N N 8.329  55.717 18.198 3.966   6.624  1.048  N6     128 27 
128 N1     N1   N 0  1 Y N N 7.623  55.943 15.935 5.277   5.023  -0.085 N1     128 28 
128 C2     C2   C 0  1 Y N N 7.939  56.393 14.693 5.431   3.840  -0.650 C2     128 29 
128 N3     N3   N 0  1 Y N N 9.109  57.001 14.406 4.460   2.952  -0.708 N3     128 30 
128 C4     C4   C 0  1 Y N N 10.084 57.222 15.339 3.266   3.221  -0.191 C4     128 31 
128 C1F    C1F  C 0  1 N N N 13.043 57.851 11.131 3.434   -1.723 -0.206 C1F    128 32 
128 C2F    C2F  C 0  1 N N N 12.697 57.105 9.928  3.595   -2.607 0.993  C2F    128 33 
128 C3F    C3F  C 0  1 N N N 13.628 56.738 9.019  4.694   -3.249 1.249  C3F    128 34 
128 C4F    C4F  C 0  1 N N N 14.957 56.991 9.104  5.907   -3.166 0.372  C4F    128 35 
128 C5F    C5F  C 0  1 N N N 15.365 57.680 10.226 5.553   -2.679 -1.001 C5F    128 36 
128 C6F    C6F  C 0  1 N N N 14.459 58.131 11.267 4.454   -2.037 -1.259 C6F    128 37 
128 N2F    N2F  N 1  1 N N N 11.346 56.728 9.649  2.453   -2.755 1.924  N2F    128 38 
128 N4F    N4F  N 1  1 N N N 15.889 56.644 8.231  6.873   -2.243 0.974  N4F    128 39 
128 N6F    N6F  N 1  1 N N N 15.050 58.812 12.333 4.197   -1.598 -2.649 N6F    128 40 
128 O2F    O2F  O 0  1 N N N 10.415 56.991 10.363 1.644   -3.650 1.759  O2F    128 41 
128 O3F    O3F  O -1 1 N N N 11.078 56.117 8.639  2.323   -1.982 2.856  O3F    128 42 
128 O4F    O4F  O 0  1 N N N 17.060 56.908 8.367  6.564   -1.081 1.169  O4F    128 43 
128 O5F    O5F  O -1 1 N N N 15.613 56.057 7.236  7.983   -2.638 1.280  O5F    128 44 
128 O6F    O6F  O 0  1 N N N 16.250 58.976 12.322 3.174   -0.995 -2.918 O6F    128 45 
128 O7F    O7F  O -1 1 N N N 14.464 59.262 13.267 5.009   -1.841 -3.524 O7F    128 46 
128 HOG2   2HOG H 0  0 N N N 12.163 63.725 14.636 -10.765 0.270  -0.031 HOG2   128 47 
128 HOG3   3HOG H 0  0 N N N 11.036 65.991 13.957 -8.890  -2.026 -0.573 HOG3   128 48 
128 HOB2   2HOB H 0  0 N N N 7.819  64.428 12.420 -5.909  2.222  0.266  HOB2   128 49 
128 HOA2   2HOA H 0  0 N N N 7.429  60.595 9.180  -3.814  -2.492 -1.124 HOA2   128 50 
128 "H5'"  1H5* H 0  1 N N N 10.133 62.288 12.666 -1.318  -1.811 -0.009 "H5'"  128 51 
128 "H5''" 2H5* H 0  0 N N N 9.486  61.264 13.804 -1.269  -0.254 0.853  "H5''" 128 52 
128 "H4'"  H4*  H 0  1 N N N 11.982 61.081 12.345 0.206   -0.827 -1.760 "H4'"  128 53 
128 "H3'"  H3*  H 0  1 N N N 10.467 59.053 11.256 0.903   -1.607 0.976  "H3'"  128 54 
128 "H2'"  H2*  H 0  1 N N N 10.631 57.347 12.951 2.097   0.484  1.501  "H2'"  128 55 
128 "H1'"  H1*  H 0  1 N N N 13.209 58.290 14.353 2.342   1.011  -1.518 "H1'"  128 56 
128 H8     H8   H 0  1 N N N 12.730 58.036 17.037 0.174   3.094  0.793  H8     128 57 
128 HN61   1HN6 H 0  0 N N N 7.443  55.261 18.419 4.710   7.246  1.067  HN61   128 58 
128 HN62   2HN6 H 0  0 N N N 8.456  56.504 18.834 3.114   6.874  1.438  HN62   128 59 
128 H2     H2   H 0  1 N N N 7.209  56.258 13.877 6.390   3.590  -1.080 H2     128 60 
128 H3F    H3F  H 0  1 N N N 13.273 56.185 8.132  4.737   -3.869 2.133  H3F    128 61 
128 H4F    H4F  H 0  1 N N N 14.749 56.458 8.147  6.360   -4.154 0.294  H4F    128 62 
128 H5F    H5F  H 0  1 N N N 16.448 57.876 10.292 6.242   -2.870 -1.810 H5F    128 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 
128 PG    O1G    DOUB N N 1  
128 PG    O2G    SING N N 2  
128 PG    O3G    SING N N 3  
128 PG    O3B    SING N N 4  
128 O2G   HOG2   SING N N 5  
128 O3G   HOG3   SING N N 6  
128 PB    O1B    DOUB N N 7  
128 PB    O2B    SING N N 8  
128 PB    O3B    SING N N 9  
128 PB    O3A    SING N N 10 
128 O2B   HOB2   SING N N 11 
128 PA    O1A    DOUB N N 12 
128 PA    O2A    SING N N 13 
128 PA    O3A    SING N N 14 
128 PA    "O5'"  SING N N 15 
128 O2A   HOA2   SING N N 16 
128 "O5'" "C5'"  SING N N 17 
128 "C5'" "C4'"  SING N N 18 
128 "C5'" "H5'"  SING N N 19 
128 "C5'" "H5''" SING N N 20 
128 "C4'" "O4'"  SING N N 21 
128 "C4'" "C3'"  SING N N 22 
128 "C4'" "H4'"  SING N N 23 
128 "O4'" "C1'"  SING N N 24 
128 "C3'" "O3'"  SING N N 25 
128 "C3'" "C2'"  SING N N 26 
128 "C3'" "H3'"  SING N N 27 
128 "O3'" C1F    SING N N 28 
128 "C2'" "O2'"  SING N N 29 
128 "C2'" "C1'"  SING N N 30 
128 "C2'" "H2'"  SING N N 31 
128 "O2'" C1F    SING N N 32 
128 "C1'" N9     SING N N 33 
128 "C1'" "H1'"  SING N N 34 
128 N9    C8     SING Y N 35 
128 N9    C4     SING Y N 36 
128 C8    N7     DOUB Y N 37 
128 C8    H8     SING N N 38 
128 N7    C5     SING Y N 39 
128 C5    C6     SING Y N 40 
128 C5    C4     DOUB Y N 41 
128 C6    N6     SING N N 42 
128 C6    N1     DOUB Y N 43 
128 N6    HN61   SING N N 44 
128 N6    HN62   SING N N 45 
128 N1    C2     SING Y N 46 
128 C2    N3     DOUB Y N 47 
128 C2    H2     SING N N 48 
128 N3    C4     SING Y N 49 
128 C1F   C2F    SING N N 50 
128 C1F   C6F    SING N N 51 
128 C2F   C3F    DOUB N N 52 
128 C2F   N2F    SING N N 53 
128 C3F   C4F    SING N N 54 
128 C3F   H3F    SING N N 55 
128 C4F   C5F    SING N N 56 
128 C4F   N4F    SING N N 57 
128 C4F   H4F    SING N N 58 
128 C5F   C6F    DOUB N N 59 
128 C5F   H5F    SING N N 60 
128 C6F   N6F    SING N N 61 
128 N2F   O2F    DOUB N N 62 
128 N2F   O3F    SING N N 63 
128 N4F   O4F    DOUB N N 64 
128 N4F   O5F    SING N N 65 
128 N6F   O6F    DOUB N N 66 
128 N6F   O7F    SING N N 67 
# 
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 
128 SMILES           ACDLabs              10.04 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1c2ncnc(N)c2nc1)C4OC5(OC34)C([N+]([O-])=O)=CC([N+]([O-])=O)C=C5[N+]([O-])=O" 
128 InChI            InChI                1.02b 
;InChI=1/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-7,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t6?,7-,11-,12-,15-,16-/m1/s1/f/h31-32,34,36H,17H2
;
128 InChIKey         InChI                1.02b TXMXHIVKIUHZFM-XBVYCJGCDM 
128 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)[C@H]4O[C@@]5(O[C@@H]34)C(=C[C@@H](C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" 
128 SMILES           CACTVS               3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C(=C[CH](C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" 
128 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N" 
128 SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])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 
128 "SYSTEMATIC NAME" ACDLabs              10.04 
;2',3'-O-[(1s)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosine 5'-(tetrahydrogen triphosphate)
;
128 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitro-spiro[3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
;
# 
