data_ODP
# 
_chem_comp.id                                    ODP 
_chem_comp.name                                  "4-OXO-NICOTINAMIDE-ADENINE DINUCLEOTIDE PHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C21 H29 N7 O18 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2002-05-17 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        760.412 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     ODP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1LQT 
_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 
ODP O1X  AOP1 O 0 1 N N N -7.940  3.570   2.700 -5.632 4.022  -0.990 O1X  ODP 1  
ODP P2B  AP2* P 0 1 N N N -6.925  2.840   3.525 -5.315 5.479  -0.816 P2B  ODP 2  
ODP O2X  AOP2 O 0 1 N N N -5.526  2.858   2.945 -4.467 6.151  -2.018 O2X  ODP 3  
ODP O3X  AOP3 O 0 1 N N N -6.926  3.263   4.985 -6.603 6.447  -0.684 O3X  ODP 4  
ODP O2B  AO2* O 0 1 N N N -7.444  1.314   3.459 -4.451 5.836  0.509  O2B  ODP 5  
ODP C2B  AC2* C 0 1 N N R -7.028  0.321   4.392 -3.173 5.254  0.661  C2B  ODP 6  
ODP C3B  AC3* C 0 1 N N R -6.039  -0.689  3.858 -3.210 3.739  0.693  C3B  ODP 7  
ODP O3B  AO3* O 0 1 N N N -6.365  -1.035  2.520 -4.311 3.306  1.492  O3B  ODP 8  
ODP C1B  AC1* C 0 1 N N R -8.187  -0.542  4.734 -2.563 5.570  2.018  C1B  ODP 9  
ODP N9A  AN9  N 0 1 Y N N -9.203  0.026   5.584 -1.880 6.860  2.078  N9A  ODP 10 
ODP C8A  AC8  C 0 1 Y N N -9.067  0.541   6.849 -0.577 7.101  1.727  C8A  ODP 11 
ODP N7A  AN7  N 0 1 Y N N -10.227 0.915   7.356 -0.243 8.365  1.890  N7A  ODP 12 
ODP C5A  AC5  C 0 1 Y N N -11.173 0.636   6.398 -1.379 8.969  2.368  C5A  ODP 13 
ODP C4A  AC4  C 0 1 Y N N -10.527 0.089   5.287 -2.409 8.051  2.492  C4A  ODP 14 
ODP N3A  AN3  N 0 1 Y N N -11.143 -0.326  4.152 -3.657 8.284  2.925  N3A  ODP 15 
ODP C2A  AC2  C 0 1 Y N N -12.476 -0.149  4.159 -3.809 9.587  3.246  C2A  ODP 16 
ODP N1A  AN1  N 0 1 Y N N -13.190 0.364   5.200 -2.902 10.591 3.178  N1A  ODP 17 
ODP C6A  AC6  C 0 1 Y N N -12.542 0.763   6.335 -1.661 10.283 2.731  C6A  ODP 18 
ODP N6A  AN6  N 0 1 N N N -13.299 1.197   7.352 -0.675 11.280 2.638  N6A  ODP 19 
ODP O4B  AO4* O 0 1 N N N -7.587  -1.643  5.391 -1.626 4.511  2.293  O4B  ODP 20 
ODP C4B  AC4* C 0 1 N N R -6.327  -1.896  4.752 -1.912 3.396  1.416  C4B  ODP 21 
ODP C5B  AC5* C 0 1 N N N -5.280  -2.122  5.803 -0.734 3.217  0.469  C5B  ODP 22 
ODP O5B  AO5* O 0 1 N N N -4.104  -2.545  5.153 0.425  2.914  1.226  O5B  ODP 23 
ODP PA   AP   P 0 1 N N R -2.740  -2.620  5.978 1.820  2.676  0.441  PA   ODP 24 
ODP O1A  AO1  O 0 1 N N N -1.678  -2.981  5.042 2.311  3.834  -0.378 O1A  ODP 25 
ODP O2A  AO2  O 0 1 N N N -2.553  -1.414  6.810 2.836  2.177  1.596  O2A  ODP 26 
ODP O3   O3   O 0 1 N N N -3.045  -3.788  7.023 1.537  1.327  -0.403 O3   ODP 27 
ODP PN   NP   P 0 1 N N R -3.030  -5.412  6.902 2.519  0.416  -1.307 PN   ODP 28 
ODP O1N  NO1  O 0 1 N N N -3.516  -5.852  5.576 3.689  -0.167 -0.569 O1N  ODP 29 
ODP O2N  NO2  O 0 1 N N N -3.713  -5.850  8.137 2.922  1.391  -2.534 O2N  ODP 30 
ODP O5D  NO5* O 0 1 N N N -1.493  -5.758  6.952 1.509  -0.668 -1.959 O5D  ODP 31 
ODP C5D  NC5* C 0 1 N N N -0.750  -5.454  8.161 0.370  -0.232 -2.679 C5D  ODP 32 
ODP C4D  NC4* C 0 1 N N R 0.724   -5.417  7.819 -0.392 -1.455 -3.173 C4D  ODP 33 
ODP O4D  NO4* O 0 1 N N N 1.261   -6.720  7.625 -0.840 -2.204 -2.023 O4D  ODP 34 
ODP C1D  NC1* C 0 1 N N R 1.916   -6.775  6.356 -2.264 -2.051 -1.879 C1D  ODP 35 
ODP C2D  NC2* C 0 1 N N R 1.314   -5.687  5.571 -2.679 -0.956 -2.854 C2D  ODP 36 
ODP O2D  NO2* O 0 1 N N N 1.965   -5.370  4.394 -3.998 -1.119 -3.340 O2D  ODP 37 
ODP C3D  NC3* C 0 1 N N S 1.016   -4.618  6.555 -1.650 -1.105 -3.956 C3D  ODP 38 
ODP O3D  NO3* O 0 1 N N N 2.178   -3.832  6.718 -1.996 -2.213 -4.787 O3D  ODP 39 
ODP N1N  NN1  N 1 1 N N N 1.973   -8.096  5.837 -2.751 -1.701 -0.537 N1N  ODP 40 
ODP C2N  NC2  C 0 1 N N N 2.993   -8.382  4.901 -2.076 -1.016 0.326  C2N  ODP 41 
ODP C3N  NC3  C 0 1 N N S 2.845   -9.467  4.103 -2.614 -0.693 1.692  C3N  ODP 42 
ODP C7N  NC7  C 0 1 N N N 3.994   -9.649  3.101 -1.636 -1.093 2.760  C7N  ODP 43 
ODP N7N  NN7  N 0 1 N N N 3.883   -10.676 2.299 -0.669 -0.147 3.008  N7N  ODP 44 
ODP O7N  NO7  O 0 1 N N N 4.920   -8.808  3.112 -1.721 -2.164 3.356  O7N  ODP 45 
ODP C4N  NC4  C 0 1 N N N 1.724   -10.310 4.119 -4.008 -1.188 1.994  C4N  ODP 46 
ODP O99  O99  O 0 1 N N N 1.556   -11.287 3.327 -4.577 -0.963 3.060  O99  ODP 47 
ODP C5N  NC5  C 0 1 N N N 0.669   -9.974  5.085 -4.687 -1.978 0.953  C5N  ODP 48 
ODP C6N  NC6  C 0 1 N N N 0.814   -8.845  5.921 -4.045 -2.173 -0.201 C6N  ODP 49 
ODP HOP2 2HOP H 0 0 N N N -5.354  3.324   2.103 -4.760 6.007  -2.943 HOP2 ODP 50 
ODP HOP3 3HOP H 0 0 N N N -7.554  3.954   5.297 -7.335 6.354  -1.330 HOP3 ODP 51 
ODP H2B  AH2* H 0 1 N N N -6.633  0.775   5.300 -2.525 5.602  -0.153 H2B  ODP 52 
ODP H3B  AH3* H 0 1 N N N -5.012  -0.342  3.971 -3.314 3.278  -0.293 H3B  ODP 53 
ODP HO3A AHO3 H 0 0 N N N -7.162  -0.534  2.242 -4.783 4.108  1.765  HO3A ODP 54 
ODP H1B  AH1* H 0 1 N N N -8.641  -0.884  3.805 -3.311 5.601  2.819  H1B  ODP 55 
ODP H8A  AH8  H 0 1 N N N -8.115  0.636   7.370 0.076  6.320  1.362  H8A  ODP 56 
ODP H2A  AH2  H 0 1 N N N -13.029 -0.450  3.272 -4.792 9.869  3.609  H2A  ODP 57 
ODP H62A AH62 H 0 0 N N N -14.302 1.266   7.239 -0.628 11.851 1.815  H62A ODP 58 
ODP H61A AH61 H 0 0 N N N -12.862 1.442   8.231 0.027  11.347 3.350  H61A ODP 59 
ODP H4B  AH4* H 0 1 N N N -6.398  -2.787  4.130 -2.014 2.503  2.040  H4B  ODP 60 
ODP H51A AH51 H 0 0 N N N -5.614  -2.884  6.507 -0.554 4.135  -0.098 H51A ODP 61 
ODP H52A AH52 H 0 0 N N N -5.097  -1.199  6.352 -0.924 2.396  -0.229 H52A ODP 62 
ODP HOA2 2HOA H 0 0 N N N -3.236  -0.702  6.804 3.235  2.840  2.198  HOA2 ODP 63 
ODP H51N NH51 H 0 0 N N N -0.938  -6.216  8.917 -0.264 0.363  -2.020 H51N ODP 64 
ODP H52N NH52 H 0 0 N N N -1.062  -4.489  8.559 0.692  0.377  -3.525 H52N ODP 65 
ODP H4D  NH4* H 0 1 N N N 1.248   -4.939  8.646 0.284  -2.098 -3.746 H4D  ODP 66 
ODP H1D  NH1* H 0 1 N N N 2.957   -6.469  6.535 -2.734 -3.009 -2.125 H1D  ODP 67 
ODP H2D  NH2* H 0 1 N N N 0.333   -6.052  5.257 -2.594 0.041  -2.402 H2D  ODP 68 
ODP HO2N NHO2 H 0 0 N N N 2.823   -5.862  4.376 -3.928 -1.393 -4.271 HO2N ODP 69 
ODP H3D  NH3* H 0 1 N N N 0.154   -4.027  6.250 -1.555 -0.224 -4.596 H3D  ODP 70 
ODP HO3N NHO3 H 0 0 N N N 2.889   -4.193  6.125 -1.181 -2.483 -5.237 HO3N ODP 71 
ODP H2N  NH2  H 0 1 N N N 3.906   -7.764  4.868 -1.061 -0.683 0.055  H2N  ODP 72 
ODP H3N  NH3  H 0 1 N N N 2.268   -10.269 4.619 -2.662 0.404  1.733  H3N  ODP 73 
ODP H72N NH72 H 0 0 N N N 3.083   -11.307 2.317 0.030  -0.340 3.719  H72N ODP 74 
ODP H71N NH71 H 0 0 N N N 4.623   -10.818 1.624 -0.625 0.735  2.510  H71N ODP 75 
ODP H5N  NH5  H 0 1 N N N -0.238  -10.595 5.149 -5.679 -2.369 1.141  H5N  ODP 76 
ODP H6N  NH6  H 0 1 N N N -0.062  -8.449  6.454 -4.551 -2.750 -0.971 H6N  ODP 77 
ODP HO1  HO1  H 0 1 N N N -3.076  -5.944  8.835 3.615  2.071  -2.391 HO1  ODP 78 
# 
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 
ODP O1X P2B  DOUB N N 1  
ODP P2B O2X  SING N N 2  
ODP P2B O3X  SING N N 3  
ODP P2B O2B  SING N N 4  
ODP O2X HOP2 SING N N 5  
ODP O3X HOP3 SING N N 6  
ODP O2B C2B  SING N N 7  
ODP C2B C3B  SING N N 8  
ODP C2B C1B  SING N N 9  
ODP C2B H2B  SING N N 10 
ODP C3B O3B  SING N N 11 
ODP C3B C4B  SING N N 12 
ODP C3B H3B  SING N N 13 
ODP O3B HO3A SING N N 14 
ODP C1B N9A  SING N N 15 
ODP C1B O4B  SING N N 16 
ODP C1B H1B  SING N N 17 
ODP N9A C8A  SING Y N 18 
ODP N9A C4A  SING Y N 19 
ODP C8A N7A  DOUB Y N 20 
ODP C8A H8A  SING N N 21 
ODP N7A C5A  SING Y N 22 
ODP C5A C4A  DOUB Y N 23 
ODP C5A C6A  SING Y N 24 
ODP C4A N3A  SING Y N 25 
ODP N3A C2A  DOUB Y N 26 
ODP C2A N1A  SING Y N 27 
ODP C2A H2A  SING N N 28 
ODP N1A C6A  DOUB Y N 29 
ODP C6A N6A  SING N N 30 
ODP N6A H62A SING N N 31 
ODP N6A H61A SING N N 32 
ODP O4B C4B  SING N N 33 
ODP C4B C5B  SING N N 34 
ODP C4B H4B  SING N N 35 
ODP C5B O5B  SING N N 36 
ODP C5B H51A SING N N 37 
ODP C5B H52A SING N N 38 
ODP O5B PA   SING N N 39 
ODP PA  O1A  DOUB N N 40 
ODP PA  O2A  SING N N 41 
ODP PA  O3   SING N N 42 
ODP O2A HOA2 SING N N 43 
ODP O3  PN   SING N N 44 
ODP PN  O1N  DOUB N N 45 
ODP PN  O2N  SING N N 46 
ODP PN  O5D  SING N N 47 
ODP O5D C5D  SING N N 48 
ODP C5D C4D  SING N N 49 
ODP C5D H51N SING N N 50 
ODP C5D H52N SING N N 51 
ODP C4D O4D  SING N N 52 
ODP C4D C3D  SING N N 53 
ODP C4D H4D  SING N N 54 
ODP O4D C1D  SING N N 55 
ODP C1D C2D  SING N N 56 
ODP C1D N1N  SING N N 57 
ODP C1D H1D  SING N N 58 
ODP C2D O2D  SING N N 59 
ODP C2D C3D  SING N N 60 
ODP C2D H2D  SING N N 61 
ODP O2D HO2N SING N N 62 
ODP C3D O3D  SING N N 63 
ODP C3D H3D  SING N N 64 
ODP O3D HO3N SING N N 65 
ODP N1N C2N  DOUB N N 66 
ODP N1N C6N  SING N N 67 
ODP C2N C3N  SING N N 68 
ODP C2N H2N  SING N N 69 
ODP C3N C7N  SING N N 70 
ODP C3N C4N  SING N N 71 
ODP C3N H3N  SING N N 72 
ODP C7N N7N  SING N N 73 
ODP C7N O7N  DOUB N N 74 
ODP N7N H72N SING N N 75 
ODP N7N H71N SING N N 76 
ODP C4N O99  DOUB N N 77 
ODP C4N C5N  SING N N 78 
ODP C5N C6N  DOUB N N 79 
ODP C5N H5N  SING N N 80 
ODP C6N H6N  SING N N 81 
ODP HO1 O2N  SING N N 82 
# 
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 
ODP InChI            InChI                1.02b 
;InChI=1/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-1-9(29)8(3-27)18(23)33/h1-3,6-8,10-11,13-16,20-21,30-32H,4-5H2,(H7-,22,23,24,25,33,34,35,36,37,38,39,40)/p+1/t8-,10+,11+,13+,14+,15+,16+,20+,21+/m0/s1/fC21H29N7O18P3/h34-35,37,39H,22-23H2/q+1
;
ODP InChIKey         InChI                1.02b PIXSDSMVQQICPA-DRCCVYIQDS 
ODP SMILES_CANONICAL CACTVS               3.341 "NC(=O)[C@H]1C=[N+](C=CC1=O)[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(N)ncnc45)[C@@H](O)[C@H]2O" 
ODP SMILES           CACTVS               3.341 "NC(=O)[CH]1C=[N+](C=CC1=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O" 
ODP 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)OC[C@@H]4[C@H]([C@H]([C@@H](O4)[N+]5=CC(C(=O)C=C5)C(=O)N)O)O)O)OP(=O)(O)O)N" 
ODP SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)[N+]5=CC(C(=O)C=C5)C(=O)N)O)O)O)OP(=O)(O)O)N" 
# 
_pdbx_chem_comp_identifier.comp_id           ODP 
_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-oxo-3H-pyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate" 
# 
