data_ZID
# 
_chem_comp.id                                    ZID 
_chem_comp.name                                  "ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H30 N8 O15 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        768.519 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZID 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1ZID 
_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 
ZID PA   AP   P 0  1 N N S -1.211  34.450 11.310 -2.469  -0.604 -0.571 PA   ZID 1  
ZID O1A  AO1  O 0  1 N N N -1.704  33.054 11.081 -1.692  -1.924 -1.066 O1A  ZID 2  
ZID O2A  AO2  O 0  1 N N N -0.131  35.015 10.469 -2.894  0.189  -1.746 O2A  ZID 3  
ZID O5B  AO5* O 0  1 N N N -0.645  34.600 12.854 -3.765  -1.033 0.284  O5B  ZID 4  
ZID C5B  AC5* C 0  1 N N N -1.072  33.749 13.971 -4.646  -1.711 -0.614 C5B  ZID 5  
ZID C4B  AC4* C 0  1 N N R -0.275  32.544 14.450 -5.904  -2.148 0.139  C4B  ZID 6  
ZID O4B  AO4* O 0  1 N N N -0.971  31.290 14.695 -6.655  -0.992 0.547  O4B  ZID 7  
ZID C3B  AC3* C 0  1 N N S 0.939   32.136 13.672 -6.807  -2.982 -0.790 C3B  ZID 8  
ZID O3B  AO3* O 0  1 N N N 2.010   32.906 14.147 -7.005  -4.294 -0.260 O3B  ZID 9  
ZID C2B  AC2* C 0  1 N N R 1.169   30.704 14.129 -8.146  -2.199 -0.814 C2B  ZID 10 
ZID O2B  AO2* O 0  1 N N N 2.511   30.380 14.508 -9.260  -3.092 -0.760 O2B  ZID 11 
ZID C1B  AC1* C 0  1 N N R 0.148   30.581 15.244 -8.052  -1.353 0.481  C1B  ZID 12 
ZID N9A  AN9  N 0  1 Y N N 0.145   29.084 15.680 -8.890  -0.155 0.382  N9A  ZID 13 
ZID C8A  AC8  C 0  1 Y N N -0.742  28.077 15.535 -8.502  1.064  -0.088 C8A  ZID 14 
ZID N7A  AN7  N 0  1 Y N N -0.709  27.234 16.588 -9.499  1.899  -0.036 N7A  ZID 15 
ZID C5A  AC5  C 0  1 Y N N 0.232   27.734 17.349 -10.587 1.270  0.470  C5A  ZID 16 
ZID C6A  AC6  C 0  1 Y N N 0.659   27.255 18.622 -11.909 1.655  0.750  C6A  ZID 17 
ZID N6A  AN6  N 0  1 N N N 0.180   26.264 18.992 -12.339 2.946  0.501  N6A  ZID 18 
ZID N1A  AN1  N 0  1 Y N N 1.575   27.977 19.306 -12.738 0.749  1.259  N1A  ZID 19 
ZID C2A  AC2  C 0  1 Y N N 2.070   29.147 18.840 -12.337 -0.486 1.500  C2A  ZID 20 
ZID N3A  AN3  N 0  1 Y N N 1.692   29.655 17.663 -11.108 -0.891 1.253  N3A  ZID 21 
ZID C4A  AC4  C 0  1 Y N N 0.727   28.928 16.859 -10.211 -0.057 0.739  C4A  ZID 22 
ZID O3   O3   O 0  1 N N N -2.523  35.286 10.963 -1.489  0.282  0.349  O3   ZID 23 
ZID PN   NP   P 0  1 N N N -3.118  36.681 11.428 -0.530  1.103  -0.650 PN   ZID 24 
ZID O1N  NO1  O 0  1 N N N -4.151  37.217 10.468 -1.286  2.336  -1.193 O1N  ZID 25 
ZID O2N  NO2  O -1 1 N N N -1.889  37.422 11.754 -0.113  0.194  -1.827 O2N  ZID 26 
ZID O5D  NO5* O 0  1 N N N -3.826  36.266 12.816 0.784   1.588  0.145  O5D  ZID 27 
ZID C5D  NC5* C 0  1 N N N -3.458  36.829 14.076 1.645   2.203  -0.816 C5D  ZID 28 
ZID C4D  NC4* C 0  1 N N R -4.655  36.736 15.022 2.919   2.689  -0.122 C4D  ZID 29 
ZID O4D  NO4* O 0  1 N N N -5.449  37.872 14.662 3.689   1.565  0.358  O4D  ZID 30 
ZID C3D  NC3* C 0  1 N N S -5.554  35.504 14.868 3.846   3.401  -1.132 C3D  ZID 31 
ZID O3D  NO3* O 0  1 N N N -5.985  34.922 16.094 3.687   4.818  -1.044 O3D  ZID 32 
ZID C2D  NC2* C 0  1 N N R -6.710  36.054 14.037 5.270   2.986  -0.693 C2D  ZID 33 
ZID O2D  NO2* O 0  1 N N N -7.984  35.417 13.998 6.035   4.135  -0.323 O2D  ZID 34 
ZID C1D  NC1* C 0  1 N N R -6.813  37.466 14.522 5.032   2.070  0.528  C1D  ZID 35 
ZID N1N  NN1  N 1  1 Y N N -7.483  38.295 13.494 5.995   0.966  0.533  N1N  ZID 36 
ZID C2N  NC2  C 0  1 Y N N -7.080  38.282 12.150 7.034   1.031  1.339  C2N  ZID 37 
ZID C3N  NC3  C 0  1 Y N N -7.946  38.771 11.172 7.973   0.002  1.374  C3N  ZID 38 
ZID C7N  NC7  C 0  1 N N N -7.559  38.833 9.680  9.140   0.077  2.280  C7N  ZID 39 
ZID O7N  NO7  O 0  1 N N N -6.700  39.613 9.237  9.895   -0.870 2.380  O7N  ZID 40 
ZID N7N  NN7  N 0  1 N N N -8.255  37.983 8.923  9.366   1.197  2.996  N7N  ZID 41 
ZID C4N  NC4  C 0  1 Y N N -9.221  39.238 11.538 7.793   -1.111 0.526  C4N  ZID 42 
ZID C5N  NC5  C 0  1 Y N N -9.507  39.446 12.888 6.670   -1.129 -0.303 C5N  ZID 43 
ZID C6N  NC6  C 0  1 Y N N -8.657  38.958 13.874 5.791   -0.061 -0.270 C6N  ZID 44 
ZID C7Z  ZC7  C 0  1 N N N -10.206 38.134 11.102 8.761   -2.232 0.523  C7Z  ZID 45 
ZID O7Z  ZO7  O 0  1 N N N -9.781  36.962 11.055 8.487   -3.272 1.087  O7Z  ZID 46 
ZID N1Z  ZN1  N 0  1 Y N N -14.325 38.866 10.210 12.469  -1.812 -1.442 N1Z  ZID 47 
ZID C2Z  ZC2  C 0  1 Y N N -13.537 39.921 10.436 12.158  -2.976 -0.907 C2Z  ZID 48 
ZID C3Z  ZC3  C 0  1 Y N N -12.192 39.709 10.718 10.955  -3.159 -0.254 C3Z  ZID 49 
ZID C4Z  ZC4  C 0  1 Y N N -11.674 38.407 10.758 10.062  -2.085 -0.166 C4Z  ZID 50 
ZID C5Z  ZC5  C 0  1 Y N N -12.519 37.339 10.465 10.431  -0.869 -0.753 C5Z  ZID 51 
ZID C6Z  ZC6  C 0  1 Y N N -13.861 37.617 10.183 11.658  -0.775 -1.382 C6Z  ZID 52 
ZID HOA2 2HOA H 0  0 N N N 0.181   35.900 10.614 ?       ?      ?      HOA2 ZID 53 
ZID H51A AH51 H 0  0 N N N -1.233  34.412 14.852 -4.923  -1.040 -1.427 H51A ZID 54 
ZID H52A AH52 H 0  0 N N N -2.105  33.396 13.744 -4.144  -2.588 -1.022 H52A ZID 55 
ZID H4B  AH4* H 0  1 N N N 0.001   33.038 15.410 -5.627  -2.737 1.013  H4B  ZID 56 
ZID H3B  AH3* H 0  1 N N N 0.838   32.250 12.567 -6.379  -3.036 -1.790 H3B  ZID 57 
ZID HO3A AHO3 H 0  0 N N N 2.779   32.647 13.653 -7.624  -4.744 -0.851 HO3A ZID 58 
ZID H2B  AH2* H 0  1 N N N 1.036   29.960 13.309 -8.207  -1.557 -1.694 H2B  ZID 59 
ZID HO2A AHO2 H 0  0 N N N 2.654   29.485 14.793 -9.263  -3.587 -1.591 HO2A ZID 60 
ZID H1B  AH1* H 0  1 N N N 0.279   31.042 16.250 -8.336  -1.947 1.349  H1B  ZID 61 
ZID H8A  AH8  H 0  1 N N N -1.409  27.957 14.665 -7.513  1.302  -0.451 H8A  ZID 62 
ZID H61A AH61 H 0  0 N N N 0.485   25.921 19.902 -11.725 3.598  0.129  H61A ZID 63 
ZID H62A AH62 H 0  0 N N N 0.312   25.536 18.289 -13.254 3.200  0.699  H62A ZID 64 
ZID H2A  AH2  H 0  1 N N N 2.807   29.706 19.440 -13.043 -1.190 1.915  H2A  ZID 65 
ZID H51N NH51 H 0  0 N N N -2.540  36.359 14.501 1.133   3.051  -1.271 H51N ZID 66 
ZID H52N NH52 H 0  0 N N N -3.068  37.869 13.981 1.905   1.479  -1.587 H52N ZID 67 
ZID H4D  NH4* H 0  1 N N N -4.269  36.681 16.066 2.670   3.358  0.702  H4D  ZID 68 
ZID H3D  NH3* H 0  1 N N N -5.017  34.648 14.395 3.642   3.056  -2.146 H3D  ZID 69 
ZID HO3N NHO3 H 0  0 N N N -6.542  34.158 15.998 4.288   5.207  -1.695 HO3N ZID 70 
ZID H2D  NH2* H 0  1 N N N -6.448  35.880 12.967 5.770   2.435  -1.490 H2D  ZID 71 
ZID HO2N NHO2 H 0  0 N N N -8.703  35.759 13.480 6.096   4.694  -1.110 HO2N ZID 72 
ZID H1D  NH1* H 0  1 N N N -7.397  37.568 15.465 5.108   2.642  1.452  H1D  ZID 73 
ZID H2N  NH2  H 0  1 N N N -6.089  37.890 11.864 7.161   1.891  1.979  H2N  ZID 74 
ZID H71N NH71 H 0  0 N N N -8.960  37.342 9.286  10.131  1.247  3.590  H71N ZID 75 
ZID H72N NH72 H 0  0 N N N -7.999  38.024 7.936  8.766   1.955  2.913  H72N ZID 76 
ZID H5N  NH5  H 0  1 N N N -10.414 40.001 13.178 6.492   -1.963 -0.965 H5N  ZID 77 
ZID H6N  NH6  H 0  1 N N N -8.909  39.094 14.939 4.923   -0.068 -0.912 H6N  ZID 78 
ZID H2Z  ZH2  H 0  1 N N N -13.980 40.929 10.391 12.855  -3.799 -0.980 H2Z  ZID 79 
ZID H3Z  ZH3  H 0  1 N N N -11.535 40.574 10.910 10.707  -4.115 0.182  H3Z  ZID 80 
ZID H5Z  ZH5  H 0  1 N N N -12.137 36.304 10.456 9.771   -0.015 -0.708 H5Z  ZID 81 
ZID H6Z  ZH6  H 0  1 N N N -14.581 36.820 9.929  11.954  0.160  -1.834 H6Z  ZID 82 
# 
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 
ZID PA  O1A  DOUB N N 1  
ZID PA  O2A  SING N N 2  
ZID PA  O5B  SING N N 3  
ZID PA  O3   SING N N 4  
ZID O2A HOA2 SING N N 5  
ZID O5B C5B  SING N N 6  
ZID C5B C4B  SING N N 7  
ZID C5B H51A SING N N 8  
ZID C5B H52A SING N N 9  
ZID C4B O4B  SING N N 10 
ZID C4B C3B  SING N N 11 
ZID C4B H4B  SING N N 12 
ZID O4B C1B  SING N N 13 
ZID C3B O3B  SING N N 14 
ZID C3B C2B  SING N N 15 
ZID C3B H3B  SING N N 16 
ZID O3B HO3A SING N N 17 
ZID C2B O2B  SING N N 18 
ZID C2B C1B  SING N N 19 
ZID C2B H2B  SING N N 20 
ZID O2B HO2A SING N N 21 
ZID C1B N9A  SING N N 22 
ZID C1B H1B  SING N N 23 
ZID N9A C8A  SING Y N 24 
ZID N9A C4A  SING Y N 25 
ZID C8A N7A  DOUB Y N 26 
ZID C8A H8A  SING N N 27 
ZID N7A C5A  SING Y N 28 
ZID C5A C6A  SING Y N 29 
ZID C5A C4A  DOUB Y N 30 
ZID C6A N6A  SING N N 31 
ZID C6A N1A  DOUB Y N 32 
ZID N6A H61A SING N N 33 
ZID N6A H62A SING N N 34 
ZID N1A C2A  SING Y N 35 
ZID C2A N3A  DOUB Y N 36 
ZID C2A H2A  SING N N 37 
ZID N3A C4A  SING Y N 38 
ZID O3  PN   SING N N 39 
ZID PN  O1N  DOUB N N 40 
ZID PN  O2N  SING N N 41 
ZID PN  O5D  SING N N 42 
ZID O5D C5D  SING N N 43 
ZID C5D C4D  SING N N 44 
ZID C5D H51N SING N N 45 
ZID C5D H52N SING N N 46 
ZID C4D O4D  SING N N 47 
ZID C4D C3D  SING N N 48 
ZID C4D H4D  SING N N 49 
ZID O4D C1D  SING N N 50 
ZID C3D O3D  SING N N 51 
ZID C3D C2D  SING N N 52 
ZID C3D H3D  SING N N 53 
ZID O3D HO3N SING N N 54 
ZID C2D O2D  SING N N 55 
ZID C2D C1D  SING N N 56 
ZID C2D H2D  SING N N 57 
ZID O2D HO2N SING N N 58 
ZID C1D N1N  SING N N 59 
ZID C1D H1D  SING N N 60 
ZID N1N C2N  SING Y N 61 
ZID N1N C6N  DOUB Y N 62 
ZID C2N C3N  DOUB Y N 63 
ZID C2N H2N  SING N N 64 
ZID C3N C7N  SING N N 65 
ZID C3N C4N  SING Y N 66 
ZID C7N O7N  DOUB N N 67 
ZID C7N N7N  SING N N 68 
ZID N7N H71N SING N N 69 
ZID N7N H72N SING N N 70 
ZID C4N C5N  DOUB Y N 71 
ZID C4N C7Z  SING N N 72 
ZID C5N C6N  SING Y N 73 
ZID C5N H5N  SING N N 74 
ZID C6N H6N  SING N N 75 
ZID C7Z O7Z  DOUB N N 76 
ZID C7Z C4Z  SING N N 77 
ZID N1Z C2Z  DOUB Y N 78 
ZID N1Z C6Z  SING Y N 79 
ZID C2Z C3Z  SING Y N 80 
ZID C2Z H2Z  SING N N 81 
ZID C3Z C4Z  DOUB Y N 82 
ZID C3Z H3Z  SING N N 83 
ZID C4Z C5Z  SING Y N 84 
ZID C5Z C6Z  DOUB Y N 85 
ZID C5Z H5Z  SING N N 86 
ZID C6Z H6Z  SING N N 87 
# 
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 
ZID InChI            InChI                1.02b 
;InChI=1/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1/f/h44H,28-29H2
;
ZID InChIKey         InChI                1.02b SURAWYIAXPVHGO-PMXSXYRBDU 
ZID SMILES_CANONICAL CACTVS               3.341 NC(=O)c1c[n+](ccc1C(=O)c2ccncc2)[C@@H]3O[C@H](CO[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 
ZID SMILES           CACTVS               3.341 NC(=O)c1c[n+](ccc1C(=O)c2ccncc2)[CH]3O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O 
ZID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnccc1C(=O)c2cc[n+](cc2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O 
ZID SMILES           "OpenEye OEToolkits" 1.5.0 c1cnccc1C(=O)c2cc[n+](cc2C(=O)N)C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O 
# 
_pdbx_chem_comp_identifier.comp_id           ZID 
_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-(3-aminocarbonyl-4-pyridin-4-ylcarbonyl-pyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate" 
# 
