data_PAD
# 
_chem_comp.id                                    PAD 
_chem_comp.name                                  "5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N7 O14 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CPAD 
_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                        663.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PAD 
_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        1A72 
_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 
PAD PA   AP   P 0  1 N N S 13.285 7.278  26.710 -0.901  -0.836 -0.655 PA   PAD 1  
PAD O1A  AO1  O 0  1 N N N 12.092 6.356  26.757 -0.268  -2.196 -1.239 O1A  PAD 2  
PAD O2A  AO2  O 0  1 N N N 14.427 6.880  25.824 -1.268  0.058  -1.776 O2A  PAD 3  
PAD O5B  AO5* O 0  1 N N N 13.973 7.599  28.159 -2.217  -1.184 0.206  O5B  PAD 4  
PAD C5B  AC5* C 0  1 N N N 13.798 6.758  29.321 -3.177  -1.722 -0.705 C5B  PAD 5  
PAD C4B  AC4* C 0  1 N N R 15.143 6.947  30.016 -4.458  -2.075 0.054  C4B  PAD 6  
PAD O4B  AO4* O 0  1 N N N 15.122 6.442  31.381 -5.084  -0.876 0.540  O4B  PAD 7  
PAD C3B  AC3* C 0  1 N N S 16.272 6.282  29.222 -5.456  -2.765 -0.896 C3B  PAD 8  
PAD O3B  AO3* O 0  1 N N N 17.474 7.060  29.263 -5.772  -4.079 -0.433 O3B  PAD 9  
PAD C2B  AC2* C 0  1 N N R 16.543 5.072  30.073 -6.712  -1.855 -0.847 C2B  PAD 10 
PAD O2B  AO2* O 0  1 N N N 17.951 4.803  29.997 -7.906  -2.638 -0.813 O2B  PAD 11 
PAD C1B  AC1* C 0  1 N N R 16.220 5.545  31.475 -6.510  -1.095 0.489  C1B  PAD 12 
PAD N9A  AN9  N 0  1 Y N N 15.980 4.466  32.439 -7.228  0.182  0.473  N9A  PAD 13 
PAD C8A  AC8  C 0  1 Y N N 15.424 3.252  32.222 -6.730  1.382  0.060  C8A  PAD 14 
PAD N7A  AN7  N 0  1 Y N N 15.314 2.590  33.377 -7.639  2.305  0.181  N7A  PAD 15 
PAD C5A  AC5  C 0  1 Y N N 15.812 3.437  34.282 -8.774  1.758  0.678  C5A  PAD 16 
PAD C6A  AC6  C 0  1 Y N N 15.892 3.178  35.639 -10.047 2.254  1.010  C6A  PAD 17 
PAD N6A  AN6  N 0  1 N N N 15.670 1.973  36.124 -10.352 3.593  0.840  N6A  PAD 18 
PAD N1A  AN1  N 0  1 Y N N 16.423 4.158  36.379 -10.951 1.406  1.490  N1A  PAD 19 
PAD C2A  AC2  C 0  1 Y N N 16.847 5.299  35.818 -10.669 0.126  1.655  C2A  PAD 20 
PAD N3A  AN3  N 0  1 Y N N 16.791 5.552  34.513 -9.491  -0.382 1.358  N3A  PAD 21 
PAD C4A  AC4  C 0  1 Y N N 16.252 4.615  33.722 -8.526  0.388  0.867  C4A  PAD 22 
PAD O3   O3   O 0  1 N N N 12.915 8.845  26.498 0.178   -0.102 0.287  O3   PAD 23 
PAD PN   NP   P 0  1 N N N 11.655 9.733  27.031 1.195   0.676  -0.690 PN   PAD 24 
PAD O1N  NO1  O 0  1 N N N 11.350 10.824 26.043 0.553   2.004  -1.149 O1N  PAD 25 
PAD O2N  NO2  O -1 1 N N N 12.034 10.231 28.406 1.498   -0.203 -1.924 O2N  PAD 26 
PAD O5D  NO5* O 0  1 N N N 10.562 8.517  27.031 2.565   0.986  0.098  O5D  PAD 27 
PAD C5D  NC5* C 0  1 N N N 10.486 7.881  28.328 3.463   1.567  -0.849 C5D  PAD 28 
PAD C4D  NC4* C 0  1 N N R 9.299  8.379  29.103 4.792   1.887  -0.161 C4D  PAD 29 
PAD O4D  NO4* O 0  1 N N N 9.167  9.802  29.263 5.457   0.669  0.240  O4D  PAD 30 
PAD C3D  NC3* C 0  1 N N S 8.192  7.851  28.250 5.766   2.560  -1.154 C3D  PAD 31 
PAD O3D  NO3* O 0  1 N N N 8.169  6.429  28.339 5.749   3.979  -0.987 O3D  PAD 32 
PAD C2D  NC2* C 0  1 N N R 7.030  8.655  28.789 7.150   1.985  -0.772 C2D  PAD 33 
PAD O2D  NO2* O 0  1 N N N 6.522  7.937  29.921 8.031   3.032  -0.360 O2D  PAD 34 
PAD C1D  NC1* C 0  1 N N S 7.738  9.951  29.156 6.846   1.030  0.404  C1D  PAD 35 
PAD C1N  NC1  C 0  1 Y N N 7.586  10.768 27.940 7.719   -0.195 0.325  C1N  PAD 36 
PAD N2N  NN2  N 1  1 Y N N 8.294  10.427 26.762 8.827   -0.249 1.032  N2N  PAD 37 
PAD C3N  NC3  C 0  1 Y N N 8.211  11.249 25.634 9.630   -1.305 0.989  C3N  PAD 38 
PAD C7N  NC7  C 0  1 N N N 8.919  10.877 24.328 10.871  -1.318 1.799  C7N  PAD 39 
PAD O7N  NO7  O 0  1 N N N 9.224  11.807 23.576 11.607  -2.284 1.768  O7N  PAD 40 
PAD N7N  NN7  N 0  1 N N N 9.165  9.575  24.075 11.183  -0.258 2.570  N7N  PAD 41 
PAD C4N  NC4  C 0  1 Y N N 7.462  12.423 25.679 9.313   -2.404 0.194  C4N  PAD 42 
PAD C5N  NC5  C 0  1 Y N N 6.752  12.741 26.853 8.149   -2.377 -0.558 C5N  PAD 43 
PAD C6N  NC6  C 0  1 Y N N 6.806  11.915 27.976 7.342   -1.252 -0.488 C6N  PAD 44 
PAD HOA2 2HOA H 0  0 N N N 15.178 7.460  25.794 ?       ?      ?      HOA2 PAD 45 
PAD H51A AH51 H 0  0 N N N 12.900 6.979  29.943 -3.402  -0.983 -1.474 H51A PAD 46 
PAD H52A AH52 H 0  0 N N N 13.510 5.701  29.110 -2.771  -2.620 -1.171 H52A PAD 47 
PAD H4B  AH4* H 0  1 N N N 15.335 8.044  30.059 -4.224  -2.736 0.888  H4B  PAD 48 
PAD H3B  AH3* H 0  1 N N N 16.000 6.116  28.153 -5.053  -2.805 -1.908 H3B  PAD 49 
PAD HO3A AHO3 H 0  0 N N N 18.174 6.647  28.770 -6.443  -4.433 -1.032 HO3A PAD 50 
PAD H2B  AH2* H 0  1 N N N 15.969 4.164  29.773 -6.726  -1.163 -1.690 H2B  PAD 51 
PAD HO2A AHO2 H 0  0 N N N 18.122 4.038  30.534 -7.973  -3.083 -1.669 HO2A PAD 52 
PAD H1B  AH1* H 0  1 N N N 17.116 6.061  31.889 -6.835  -1.707 1.331  H1B  PAD 53 
PAD H8A  AH8  H 0  1 N N N 15.105 2.857  31.242 -5.730  1.542  -0.313 H8A  PAD 54 
PAD H61A AH61 H 0  0 N N N 15.729 1.782  37.124 -9.683  4.202  0.489  H61A PAD 55 
PAD H62A AH62 H 0  0 N N N 16.290 1.321  35.643 -11.234 3.923  1.073  H62A PAD 56 
PAD H2A  AH2  H 0  1 N N N 17.269 6.080  36.472 -11.433 -0.528 2.048  H2A  PAD 57 
PAD H51N NH51 H 0  0 N N N 10.483 6.769  28.241 3.029   2.484  -1.246 H51N PAD 58 
PAD H52N NH52 H 0  0 N N N 11.433 8.004  28.902 3.636   0.864  -1.664 H52N PAD 59 
PAD H4D  NH4* H 0  1 N N N 9.345  8.046  30.166 4.626   2.530  0.703  H4D  PAD 60 
PAD H3D  NH3* H 0  1 N N N 8.240  7.977  27.143 5.510   2.294  -2.179 H3D  PAD 61 
PAD HO3N NHO3 H 0  0 N N N 7.465  6.093  27.796 6.373   4.343  -1.630 HO3N PAD 62 
PAD H2D  NH2* H 0  1 N N N 6.156  8.834  28.119 7.579   1.433  -1.608 H2D  PAD 63 
PAD HO2N NHO2 H 0  0 N N N 5.792  8.442  30.259 8.133   3.625  -1.116 HO2N PAD 64 
PAD H1D  NH1* H 0  1 N N N 7.327  10.338 30.117 6.995   1.540  1.356  H1D  PAD 65 
PAD H2N  NH2  H 0  1 N N N 8.867  9.584  26.725 9.067   0.505  1.592  H2N  PAD 66 
PAD H71N NH71 H 0  0 N N N 8.912  8.806  24.696 11.995  -0.266 3.100  H71N PAD 67 
PAD H72N NH72 H 0  0 N N N 9.636  9.327  23.205 10.597  0.516  2.592  H72N PAD 68 
PAD H4N  NH4  H 0  1 N N N 7.431  13.089 24.800 9.965   -3.264 0.163  H4N  PAD 69 
PAD H5N  NH5  H 0  1 N N N 6.139  13.657 26.893 7.876   -3.214 -1.184 H5N  PAD 70 
PAD H6N  NH6  H 0  1 N N N 6.236  12.167 28.886 6.428   -1.200 -1.061 H6N  PAD 71 
# 
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 
PAD PA  O1A  DOUB N N 1  
PAD PA  O2A  SING N N 2  
PAD PA  O5B  SING N N 3  
PAD PA  O3   SING N N 4  
PAD O2A HOA2 SING N N 5  
PAD O5B C5B  SING N N 6  
PAD C5B C4B  SING N N 7  
PAD C5B H51A SING N N 8  
PAD C5B H52A SING N N 9  
PAD C4B O4B  SING N N 10 
PAD C4B C3B  SING N N 11 
PAD C4B H4B  SING N N 12 
PAD O4B C1B  SING N N 13 
PAD C3B O3B  SING N N 14 
PAD C3B C2B  SING N N 15 
PAD C3B H3B  SING N N 16 
PAD O3B HO3A SING N N 17 
PAD C2B O2B  SING N N 18 
PAD C2B C1B  SING N N 19 
PAD C2B H2B  SING N N 20 
PAD O2B HO2A SING N N 21 
PAD C1B N9A  SING N N 22 
PAD C1B H1B  SING N N 23 
PAD N9A C8A  SING Y N 24 
PAD N9A C4A  SING Y N 25 
PAD C8A N7A  DOUB Y N 26 
PAD C8A H8A  SING N N 27 
PAD N7A C5A  SING Y N 28 
PAD C5A C6A  SING Y N 29 
PAD C5A C4A  DOUB Y N 30 
PAD C6A N6A  SING N N 31 
PAD C6A N1A  DOUB Y N 32 
PAD N6A H61A SING N N 33 
PAD N6A H62A SING N N 34 
PAD N1A C2A  SING Y N 35 
PAD C2A N3A  DOUB Y N 36 
PAD C2A H2A  SING N N 37 
PAD N3A C4A  SING Y N 38 
PAD O3  PN   SING N N 39 
PAD PN  O1N  DOUB N N 40 
PAD PN  O2N  SING N N 41 
PAD PN  O5D  SING N N 42 
PAD O5D C5D  SING N N 43 
PAD C5D C4D  SING N N 44 
PAD C5D H51N SING N N 45 
PAD C5D H52N SING N N 46 
PAD C4D O4D  SING N N 47 
PAD C4D C3D  SING N N 48 
PAD C4D H4D  SING N N 49 
PAD O4D C1D  SING N N 50 
PAD C3D O3D  SING N N 51 
PAD C3D C2D  SING N N 52 
PAD C3D H3D  SING N N 53 
PAD O3D HO3N SING N N 54 
PAD C2D O2D  SING N N 55 
PAD C2D C1D  SING N N 56 
PAD C2D H2D  SING N N 57 
PAD O2D HO2N SING N N 58 
PAD C1D C1N  SING N N 59 
PAD C1D H1D  SING N N 60 
PAD C1N N2N  DOUB Y N 61 
PAD C1N C6N  SING Y N 62 
PAD N2N C3N  SING Y N 63 
PAD N2N H2N  SING N N 64 
PAD C3N C7N  SING N N 65 
PAD C3N C4N  DOUB Y N 66 
PAD C7N O7N  DOUB N N 67 
PAD C7N N7N  SING N N 68 
PAD N7N H71N SING N N 69 
PAD N7N H72N SING N N 70 
PAD C4N C5N  SING Y N 71 
PAD C4N H4N  SING N N 72 
PAD C5N C6N  DOUB Y N 73 
PAD C5N H5N  SING N N 74 
PAD C6N H6N  SING N N 75 
# 
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 
PAD InChI            InChI                1.02b 
;InChI=1/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1/f/h27,36H,22-23H2
;
PAD InChIKey         InChI                1.02b LFERELMXERXKKQ-YFYOUBSBDS 
PAD SMILES_CANONICAL CACTVS               3.341 NC(=O)c1cccc([nH+]1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O 
PAD SMILES           CACTVS               3.341 NC(=O)c1cccc([nH+]1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O 
PAD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc([nH+]c(c1)C(=O)N)[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)n4cnc5c4ncnc5N)O)O)O)O 
PAD SMILES           "OpenEye OEToolkits" 1.5.0 c1cc([nH+]c(c1)C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O 
# 
_pdbx_chem_comp_identifier.comp_id           PAD 
_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,5S)-5-(6-aminocarbonylpyridin-1-ium-2-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" 
# 
