data_NDO
# 
_chem_comp.id                                    NDO 
_chem_comp.name                                  "NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-ADENINE)-DINUCLEOTIDE PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N6 O18 P3" 
_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                        744.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NDO 
_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        1AI3 
_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 
NDO PA   AP   P 0  1 N N S -89.819 -66.685 -5.551 0.056   0.670  0.319  PA   NDO 1  
NDO O1A  AO1  O 0  1 N N N -88.648 -67.305 -6.411 -0.325  -0.055 1.552  O1A  NDO 2  
NDO O2A  AO2  O 0  1 N N N -89.495 -66.683 -4.140 0.618   2.128  0.705  O2A  NDO 3  
NDO O5B  AO5* O 0  1 N N N -91.047 -67.674 -5.601 -1.234  0.826  -0.632 O5B  NDO 4  
NDO C5B  AC5* C 0  1 N N N -91.195 -68.706 -4.378 -2.249  1.460  0.149  C5B  NDO 5  
NDO C4B  AC4* C 0  1 N N R -92.162 -69.707 -4.931 -3.508  1.639  -0.701 C4B  NDO 6  
NDO O4B  AO4* O 0  1 N N N -92.728 -70.461 -3.792 -4.072  0.355  -1.015 O4B  NDO 7  
NDO C3B  AC3* C 0  1 N N R -93.334 -69.053 -5.434 -4.568  2.426  0.094  C3B  NDO 8  
NDO O3B  AO3* O 0  1 N N N -93.329 -68.283 -6.645 -4.910  3.639  -0.581 O3B  NDO 9  
NDO C2B  AC2* C 0  1 N N R -94.503 -69.971 -5.317 -5.789  1.470  0.143  C2B  NDO 10 
NDO O2B  AO2* O 0  1 N N N -94.132 -71.247 -6.138 -7.008  2.189  -0.055 O2B  NDO 11 
NDO C1B  AC1* C 0  1 N N R -94.175 -70.449 -3.923 -5.506  0.521  -1.050 C1B  NDO 12 
NDO N9A  AN9  N 0  1 Y N N -94.652 -69.733 -2.745 -6.180  -0.766 -0.860 N9A  NDO 13 
NDO C8A  AC8  C 0  1 Y N N -93.997 -68.741 -2.031 -5.659  -1.866 -0.247 C8A  NDO 14 
NDO N7A  AN7  N 0  1 Y N N -94.693 -68.300 -1.022 -6.529  -2.834 -0.254 N7A  NDO 15 
NDO C5A  AC5  C 0  1 Y N N -95.863 -69.028 -1.060 -7.661  -2.418 -0.870 C5A  NDO 16 
NDO C6A  AC6  C 0  1 Y N N -97.003 -69.013 -0.247 -8.899  -3.009 -1.165 C6A  NDO 17 
NDO O6A  AO6  O 0  1 N N N -97.113 -68.203 0.789  -9.158  -4.289 -0.806 O6A  NDO 18 
NDO N1A  AN1  N 0  1 Y N N -98.010 -69.868 -0.550 -9.810  -2.285 -1.803 N1A  NDO 19 
NDO C2A  AC2  C 0  1 Y N N -97.896 -70.692 -1.604 -9.568  -1.036 -2.156 C2A  NDO 20 
NDO N3A  AN3  N 0  1 Y N N -96.856 -70.770 -2.426 -8.422  -0.439 -1.902 N3A  NDO 21 
NDO C4A  AC4  C 0  1 Y N N -95.860 -69.900 -2.096 -7.452  -1.083 -1.263 C4A  NDO 22 
NDO O3   O3   O 0  1 N N N -90.538 -65.429 -5.839 1.199   -0.157 -0.457 O3   NDO 23 
NDO PN   NP   P 0  1 N N N -90.864 -64.425 -7.086 2.200   -0.733 0.664  PN   NDO 24 
NDO O1N  NO1  O 0  1 N N N -92.285 -64.660 -7.463 1.586   -1.999 1.302  O1N  NDO 25 
NDO O2N  NO2  O -1 1 N N N -89.861 -64.340 -8.186 2.421   0.338  1.755  O2N  NDO 26 
NDO O5D  NO5* O 0  1 N N N -90.965 -62.744 -6.463 3.611   -1.105 -0.016 O5D  NDO 27 
NDO C5D  NC5* C 0  1 N N N -91.306 -62.291 -5.324 4.489   -1.495 1.041  C5D  NDO 28 
NDO C4D  NC4* C 0  1 N N R -90.258 -61.754 -4.304 5.855   -1.864 0.460  C4D  NDO 29 
NDO O4D  NO4* O 0  1 N N N -90.152 -62.037 -3.056 6.494   -0.697 -0.103 O4D  NDO 30 
NDO C3D  NC3* C 0  1 N N S -88.804 -62.217 -4.654 6.810   -2.335 1.579  C3D  NDO 31 
NDO O3D  NO3* O 0  1 N N N -88.265 -61.261 -5.501 6.849   -3.763 1.636  O3D  NDO 32 
NDO C2D  NC2* C 0  1 N N R -88.121 -62.125 -3.222 8.188   -1.771 1.161  C2D  NDO 33 
NDO O2D  NO2* O 0  1 N N N -87.319 -60.778 -3.022 9.121   -2.833 0.950  O2D  NDO 34 
NDO C1D  NC1* C 0  1 N N R -89.254 -62.096 -2.140 7.900   -1.023 -0.159 C1D  NDO 35 
NDO N1N  NN1  N 1  1 Y N N -88.893 -62.958 -0.995 8.704   0.199  -0.239 N1N  NDO 36 
NDO C2N  NC2  C 0  1 Y N N -89.360 -62.529 0.245  9.785   0.205  -0.991 C2N  NDO 37 
NDO C3N  NC3  C 0  1 Y N N -89.035 -63.334 1.377  10.578  1.350  -1.084 C3N  NDO 38 
NDO C7N  NC7  C 0  1 N N N -89.479 -62.961 2.716  11.795  1.355  -1.922 C7N  NDO 39 
NDO O7N  NO7  O 0  1 N N N -90.092 -61.911 2.938  12.116  0.354  -2.534 O7N  NDO 40 
NDO N7N  NN7  N 0  1 N N N -89.215 -63.766 3.736  12.549  2.468  -2.009 N7N  NDO 41 
NDO C4N  NC4  C 0  1 Y N N -88.281 -64.486 1.194  10.197  2.496  -0.375 C4N  NDO 42 
NDO C5N  NC5  C 0  1 Y N N -87.844 -64.880 -0.007 9.049   2.439  0.395  C5N  NDO 43 
NDO C6N  NC6  C 0  1 Y N N -88.146 -64.124 -1.105 8.321   1.264  0.439  C6N  NDO 44 
NDO P2B  AP2* P 0  1 N N N -95.310 -72.099 -6.797 -7.979  1.806  1.170  P2B  NDO 45 
NDO O1X  AOP1 O 0  1 N N N -95.813 -71.239 -7.885 -8.127  0.335  1.241  O1X  NDO 46 
NDO O2X  AOP2 O 0  1 N N N -94.642 -73.330 -7.258 -7.344  2.348  2.547  O2X  NDO 47 
NDO O3X  AOP3 O 0  1 N N N -96.264 -72.299 -5.690 -9.423  2.481  0.942  O3X  NDO 48 
NDO HOA2 2HOA H 0  0 N N N -90.199 -66.310 -3.622 0.854   2.565  -0.124 HOA2 NDO 49 
NDO H51A AH51 H 0  0 N N N -90.236 -69.133 -4.001 -2.480  0.840  1.016  H51A NDO 50 
NDO H52A AH52 H 0  0 N N N -91.493 -68.247 -3.406 -1.894  2.435  0.483  H52A NDO 51 
NDO H4B  AH4* H 0  1 N N N -91.621 -70.306 -5.700 -3.263  2.171  -1.620 H4B  NDO 52 
NDO H3B  AH3* H 0  1 N N N -93.395 -68.172 -4.752 -4.210  2.639  1.101  H3B  NDO 53 
NDO HO3A AHO3 H 0  0 N N N -94.105 -67.849 -6.978 -4.117  4.192  -0.581 HO3A NDO 54 
NDO H2B  AH2* H 0  1 N N N -95.503 -69.552 -5.574 -5.814  0.917  1.082  H2B  NDO 55 
NDO H1B  AH1* H 0  1 N N N -94.723 -71.419 -3.891 -5.817  0.981  -1.988 H1B  NDO 56 
NDO H8A  AH8  H 0  1 N N N -92.995 -68.332 -2.249 -4.669  -1.926 0.182  H8A  NDO 57 
NDO HO6A AHO6 H 0  0 N N N -97.886 -68.192 1.340  -9.545  -4.259 0.079  HO6A NDO 58 
NDO H2A  AH2  H 0  1 N N N -98.739 -71.371 -1.815 -10.338 -0.483 -2.674 H2A  NDO 59 
NDO H51N NH51 H 0  0 N N N -92.062 -61.488 -5.489 4.071   -2.357 1.562  H51N NDO 60 
NDO H52N NH52 H 0  0 N N N -91.908 -63.077 -4.811 4.604   -0.668 1.742  H52N NDO 61 
NDO H4D  NH4* H 0  1 N N N -90.664 -60.721 -4.416 5.747   -2.640 -0.298 H4D  NDO 62 
NDO H3D  NH3* H 0  1 N N N -88.698 -63.212 -5.144 6.503   -1.924 2.541  H3D  NDO 63 
NDO HO3N NHO3 H 0  0 N N N -87.382 -61.542 -5.713 7.458   -3.997 2.350  HO3N NDO 64 
NDO H2D  NH2* H 0  1 N N N -87.430 -62.995 -3.132 8.562   -1.080 1.916  H2D  NDO 65 
NDO HO2N NHO2 H 0  0 N N N -86.910 -60.723 -2.166 9.211   -3.297 1.793  HO2N NDO 66 
NDO H1D  NH1* H 0  1 N N N -89.593 -61.392 -1.344 8.106   -1.668 -1.013 H1D  NDO 67 
NDO H2N  NH2  H 0  1 N N N -89.954 -61.603 0.326  10.067  -0.686 -1.531 H2N  NDO 68 
NDO H71N NH71 H 0  0 N N N -88.709 -64.632 3.552  13.348  2.472  -2.559 H71N NDO 69 
NDO H72N NH72 H 0  0 N N N -89.525 -63.505 4.672  12.291  3.268  -1.524 H72N NDO 70 
NDO H4N  NH4  H 0  1 N N N -88.013 -65.125 2.052  10.784  3.400  -0.428 H4N  NDO 71 
NDO H5N  NH5  H 0  1 N N N -87.249 -65.805 -0.089 8.725   3.303  0.956  H5N  NDO 72 
NDO H6N  NH6  H 0  1 N N N -87.782 -64.458 -2.091 7.424   1.217  1.040  H6N  NDO 73 
NDO HOP2 2HOP H 0  0 N N N -95.343 -73.837 -7.650 -7.265  3.308  2.459  HOP2 NDO 74 
NDO HOP3 3HOP H 0  0 N N N -96.965 -72.806 -6.082 -9.972  2.227  1.697  HOP3 NDO 75 
# 
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 
NDO PA  O1A  DOUB N N 1  
NDO PA  O2A  SING N N 2  
NDO PA  O5B  SING N N 3  
NDO PA  O3   SING N N 4  
NDO O2A HOA2 SING N N 5  
NDO O5B C5B  SING N N 6  
NDO C5B C4B  SING N N 7  
NDO C5B H51A SING N N 8  
NDO C5B H52A SING N N 9  
NDO C4B O4B  SING N N 10 
NDO C4B C3B  SING N N 11 
NDO C4B H4B  SING N N 12 
NDO O4B C1B  SING N N 13 
NDO C3B O3B  SING N N 14 
NDO C3B C2B  SING N N 15 
NDO C3B H3B  SING N N 16 
NDO O3B HO3A SING N N 17 
NDO C2B O2B  SING N N 18 
NDO C2B C1B  SING N N 19 
NDO C2B H2B  SING N N 20 
NDO O2B P2B  SING N N 21 
NDO C1B N9A  SING N N 22 
NDO C1B H1B  SING N N 23 
NDO N9A C8A  SING Y N 24 
NDO N9A C4A  SING Y N 25 
NDO C8A N7A  DOUB Y N 26 
NDO C8A H8A  SING N N 27 
NDO N7A C5A  SING Y N 28 
NDO C5A C6A  SING Y N 29 
NDO C5A C4A  DOUB Y N 30 
NDO C6A O6A  SING N N 31 
NDO C6A N1A  DOUB Y N 32 
NDO O6A HO6A SING N N 33 
NDO N1A C2A  SING Y N 34 
NDO C2A N3A  DOUB Y N 35 
NDO C2A H2A  SING N N 36 
NDO N3A C4A  SING Y N 37 
NDO O3  PN   SING N N 38 
NDO PN  O1N  DOUB N N 39 
NDO PN  O2N  SING N N 40 
NDO PN  O5D  SING N N 41 
NDO O5D C5D  SING N N 42 
NDO C5D C4D  SING N N 43 
NDO C5D H51N SING N N 44 
NDO C5D H52N SING N N 45 
NDO C4D O4D  SING N N 46 
NDO C4D C3D  SING N N 47 
NDO C4D H4D  SING N N 48 
NDO O4D C1D  SING N N 49 
NDO C3D O3D  SING N N 50 
NDO C3D C2D  SING N N 51 
NDO C3D H3D  SING N N 52 
NDO O3D HO3N SING N N 53 
NDO C2D O2D  SING N N 54 
NDO C2D C1D  SING N N 55 
NDO C2D H2D  SING N N 56 
NDO O2D HO2N SING N N 57 
NDO C1D N1N  SING N N 58 
NDO C1D H1D  SING N N 59 
NDO N1N C2N  SING Y N 60 
NDO N1N C6N  DOUB Y N 61 
NDO C2N C3N  DOUB Y N 62 
NDO C2N H2N  SING N N 63 
NDO C3N C7N  SING N N 64 
NDO C3N C4N  SING Y N 65 
NDO C7N O7N  DOUB N N 66 
NDO C7N N7N  SING N N 67 
NDO N7N H71N SING N N 68 
NDO N7N H72N SING N N 69 
NDO C4N C5N  DOUB Y N 70 
NDO C4N H4N  SING N N 71 
NDO C5N C6N  SING Y N 72 
NDO C5N H5N  SING N N 73 
NDO C6N H6N  SING N N 74 
NDO P2B O1X  DOUB N N 75 
NDO P2B O2X  SING N N 76 
NDO P2B O3X  SING N N 77 
NDO O2X HOP2 SING N N 78 
NDO O3X HOP3 SING N N 79 
# 
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 
NDO InChI            InChI                1.02b 
;InChI=1/C21H27N6O18P3/c22-17(31)9-2-1-3-26(4-9)20-15(30)13(28)10(42-20)5-40-47(36,37)45-48(38,39)41-6-11-14(29)16(44-46(33,34)35)21(43-11)27-8-25-12-18(27)23-7-24-19(12)32/h1-4,7-8,10-11,13-16,20-21,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h32-34,38H,22H2
;
NDO InChIKey         InChI                1.02b WKSUSMNNBQFESD-KCIZDFOQDG 
NDO SMILES_CANONICAL CACTVS               3.341 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(O)ncnc45)[C@@H](O)[C@H]2O 
NDO SMILES           CACTVS               3.341 NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(O)ncnc45)[CH](O)[CH]2O 
NDO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5O)OP(=O)(O)O)O)O)O)C(=O)N 
NDO SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5O)OP(=O)(O)O)O)O)O)C(=O)N 
# 
_pdbx_chem_comp_identifier.comp_id           NDO 
_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-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-(6-hydroxypurin-9-yl)-4-phosphonooxy-oxolan-2-yl]methoxy]phosphoryl] phosphate" 
# 
