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                   2020-06-17
_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       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_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    0.936   1.161  -2.186  PA    PAD   1  
PAD  O1A   AO1   O   0  1  N  N  N  12.092   6.356  26.757    1.558   0.572  -3.393  O1A   PAD   2  
PAD  O2A   AO2   O   0  1  N  N  N  14.427   6.880  25.824    0.250   2.566  -2.567  O2A   PAD   3  
PAD  O5B   AO5*  O   0  1  N  N  N  13.973   7.599  28.159    2.066   1.401  -1.064  O5B   PAD   4  
PAD  C5B   AC5*  C   0  1  N  N  N  13.798   6.758  29.321    3.250   2.164  -1.303  C5B   PAD   5  
PAD  C4B   AC4*  C   0  1  N  N  R  15.143   6.947  30.016    4.103   2.194  -0.034  C4B   PAD   6  
PAD  O4B   AO4*  O   0  1  N  N  N  15.122   6.442  31.381    4.594   0.874   0.256  O4B   PAD   7  
PAD  C3B   AC3*  C   0  1  N  N  S  16.272   6.282  29.222    5.329   3.102  -0.247  C3B   PAD   8  
PAD  O3B   AO3*  O   0  1  N  N  N  17.474   7.060  29.263    5.323   4.179   0.692  O3B   PAD   9  
PAD  C2B   AC2*  C   0  1  N  N  R  16.543   5.072  30.073    6.540   2.171   0.004  C2B   PAD  10  
PAD  O2B   AO2*  O   0  1  N  N  N  17.951   4.803  29.997    7.556   2.845   0.749  O2B   PAD  11  
PAD  C1B   AC1*  C   0  1  N  N  R  16.220   5.545  31.475    5.905   1.031   0.841  C1B   PAD  12  
PAD  N9A   AN9   N   0  1  Y  N  N  15.980   4.466  32.439    6.681  -0.203   0.705  N9A   PAD  13  
PAD  C8A   AC8   C   0  1  Y  N  N  15.424   3.252  32.222    6.489  -1.179  -0.227  C8A   PAD  14  
PAD  N7A   AN7   N   0  1  Y  N  N  15.314   2.590  33.377    7.357  -2.133  -0.058  N7A   PAD  15  
PAD  C5A   AC5   C   0  1  Y  N  N  15.812   3.437  34.282    8.160  -1.832   0.990  C5A   PAD  16  
PAD  C6A   AC6   C   0  1  Y  N  N  15.892   3.178  35.639    9.245  -2.467   1.620  C6A   PAD  17  
PAD  N6A   AN6   N   0  1  N  N  N  15.670   1.973  36.124    9.707  -3.691   1.169  N6A   PAD  18  
PAD  N1A   AN1   N   0  1  Y  N  N  16.423   4.158  36.379    9.816  -1.864   2.657  N1A   PAD  19  
PAD  C2A   AC2   C   0  1  Y  N  N  16.847   5.299  35.818    9.382  -0.696   3.094  C2A   PAD  20  
PAD  N3A   AN3   N   0  1  Y  N  N  16.791   5.552  34.513    8.370  -0.065   2.536  N3A   PAD  21  
PAD  C4A   AC4   C   0  1  Y  N  N  16.252   4.615  33.722    7.740  -0.587   1.489  C4A   PAD  22  
PAD  O3    O3    O   0  1  N  N  N  12.915   8.845  26.498   -0.183   0.155  -1.613  O3    PAD  23  
PAD  PN    NP    P   0  1  N  N  N  11.655   9.733  27.031   -1.298  -0.785  -2.297  PN    PAD  24  
PAD  O1N   NO1   O   0  1  N  N  N  11.350  10.824  26.043   -1.937  -0.040  -3.490  O1N   PAD  25  
PAD  O2N   NO2   O  -1  1  N  N  N  12.034  10.231  28.406   -0.636  -2.088  -2.799  O2N   PAD  26  
PAD  O5D   NO5*  O   0  1  N  N  N  10.562   8.517  27.031   -2.435  -1.142  -1.216  O5D   PAD  27  
PAD  C5D   NC5*  C   0  1  N  N  N  10.486   7.881  28.328   -3.617  -1.875  -1.543  C5D   PAD  28  
PAD  C4D   NC4*  C   0  1  N  N  R   9.299   8.379  29.103   -4.480  -2.038  -0.289  C4D   PAD  29  
PAD  O4D   NO4*  O   0  1  N  N  N   9.167   9.802  29.263   -4.984  -0.759   0.150  O4D   PAD  30  
PAD  C3D   NC3*  C   0  1  N  N  S   8.192   7.851  28.250   -5.765  -2.842  -0.612  C3D   PAD  31  
PAD  O3D   NO3*  O   0  1  N  N  N   8.169   6.429  28.339   -5.526  -4.247  -0.510  O3D   PAD  32  
PAD  C2D   NC2*  C   0  1  N  N  R   7.030   8.655  28.789   -6.733  -2.365   0.497  C2D   PAD  33  
PAD  O2D   NO2*  O   0  1  N  N  N   6.522   7.937  29.921   -6.758  -3.301   1.576  O2D   PAD  34  
PAD  C1D   NC1*  C   0  1  N  N  S   7.738   9.951  29.156   -6.140  -1.021   0.963  C1D   PAD  35  
PAD  C1N   NC1   C   0  1  Y  N  N   7.586  10.768  27.940   -7.155   0.078   0.780  C1N   PAD  36  
PAD  N2N   NN2   N   1  1  Y  N  N   8.294  10.427  26.762   -7.913   0.437   1.793  N2N   PAD  37  
PAD  C3N   NC3   C   0  1  Y  N  N   8.211  11.249  25.634   -8.820   1.399   1.678  C3N   PAD  38  
PAD  C7N   NC7   C   0  1  N  N  N   8.919  10.877  24.328   -9.651   1.769   2.848  C7N   PAD  39  
PAD  O7N   NO7   O   0  1  N  N  N   9.224  11.807  23.576  -10.483   2.649   2.749  O7N   PAD  40  
PAD  N7N   NN7   N   0  1  N  N  N   9.165   9.575  24.075   -9.484   1.129   4.023  N7N   PAD  41  
PAD  C4N   NC4   C   0  1  Y  N  N   7.462  12.423  25.679   -8.997   2.064   0.468  C4N   PAD  42  
PAD  C5N   NC5   C   0  1  Y  N  N   6.752  12.741  26.853   -8.212   1.707  -0.618  C5N   PAD  43  
PAD  C6N   NC6   C   0  1  Y  N  N   6.806  11.915  27.976   -7.273   0.701  -0.452  C6N   PAD  44  
PAD  HOA2  2HOA  H   0  0  N  N  N  15.178   7.460  25.794   -0.178   3.010  -1.822  HOA2  PAD  45  
PAD  H51A  AH51  H   0  0  N  N  N  12.900   6.979  29.943    3.819   1.708  -2.113  H51A  PAD  46  
PAD  H52A  AH52  H   0  0  N  N  N  13.510   5.701  29.110    2.976   3.182  -1.581  H52A  PAD  47  
PAD  H4B   AH4*  H   0  1  N  N  N  15.335   8.044  30.059    3.509   2.560   0.803  H4B   PAD  48  
PAD  H3B   AH3*  H   0  1  N  N  N  16.000   6.116  28.153    5.346   3.487  -1.267  H3B   PAD  49  
PAD  HO3A  AHO3  H   0  0  N  N  N  18.174   6.647  28.770    6.074   4.783   0.603  HO3A  PAD  50  
PAD  H2B   AH2*  H   0  1  N  N  N  15.969   4.164  29.773    6.938   1.788  -0.936  H2B   PAD  51  
PAD  HO2A  AHO2  H   0  0  N  N  N  18.122   4.038  30.534    7.921   3.621   0.303  HO2A  PAD  52  
PAD  H1B   AH1*  H   0  1  N  N  N  17.116   6.061  31.889    5.825   1.322   1.888  H1B   PAD  53  
PAD  H8A   AH8   H   0  1  N  N  N  15.105   2.857  31.242    5.727  -1.163  -0.993  H8A   PAD  54  
PAD  H61A  AH61  H   0  0  N  N  N  15.729   1.782  37.124    9.282  -4.120   0.410  H61A  PAD  55  
PAD  H62A  AH62  H   0  0  N  N  N  16.290   1.321  35.643   10.456  -4.119   1.612  H62A  PAD  56  
PAD  H2A   AH2   H   0  1  N  N  N  17.269   6.080  36.472    9.875  -0.241   3.940  H2A   PAD  57  
PAD  H51N  NH51  H   0  0  N  N  N  10.483   6.769  28.241   -4.181  -1.335  -2.304  H51N  PAD  58  
PAD  H52N  NH52  H   0  0  N  N  N  11.433   8.004  28.902   -3.341  -2.858  -1.924  H52N  PAD  59  
PAD  H4D   NH4*  H   0  1  N  N  N   9.345   8.046  30.166   -3.911  -2.521   0.506  H4D   PAD  60  
PAD  H3D   NH3*  H   0  1  N  N  N   8.240   7.977  27.143   -6.147  -2.585  -1.600  H3D   PAD  61  
PAD  HO3N  NHO3  H   0  0  N  N  N   7.465   6.093  27.796   -6.301  -4.793  -0.703  HO3N  PAD  62  
PAD  H2D   NH2*  H   0  1  N  N  N   6.156   8.834  28.119   -7.735  -2.222   0.094  H2D   PAD  63  
PAD  HO2N  NHO2  H   0  0  N  N  N   5.792   8.442  30.259   -7.068  -4.182   1.326  HO2N  PAD  64  
PAD  H1D   NH1*  H   0  1  N  N  N   7.327  10.338  30.117   -5.849  -1.088   2.011  H1D   PAD  65  
PAD  H2N   NH2   H   0  1  N  N  N   8.867   9.584  26.725   -7.806  -0.014   2.646  H2N   PAD  66  
PAD  H71N  NH71  H   0  0  N  N  N   8.912   8.806  24.696   -8.820   0.426   4.102  H71N  PAD  67  
PAD  H72N  NH72  H   0  0  N  N  N   9.636   9.327  23.205  -10.028   1.371   4.788  H72N  PAD  68  
PAD  H4N   NH4   H   0  1  N  N  N   7.431  13.089  24.800   -9.735   2.847   0.376  H4N   PAD  69  
PAD  H5N   NH5   H   0  1  N  N  N   6.139  13.657  26.893   -8.326   2.205  -1.569  H5N   PAD  70  
PAD  H6N   NH6   H   0  1  N  N  N   6.236  12.167  28.886   -6.644   0.402  -1.277  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                 1.03   "InChI=1S/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"  
PAD  InChIKey          InChI                 1.03   LFERELMXERXKKQ-KMXXXSRASA-N  
PAD  SMILES_CANONICAL  CACTVS                3.385  "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                3.385  "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"  1.7.5  "c1cc([nH+]c(c1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=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"  1.7.5  "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"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
PAD  "Create component"    1999-07-08  RCSB  
PAD  "Modify descriptor"   2011-06-04  RCSB  
PAD  "Modify descriptor"   2012-01-05  RCSB  
PAD  "Modify coordinates"  2012-01-05  RCSB  
PAD  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PAD
_pdbx_chem_comp_synonyms.name        CPAD
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
