data_DND
# 
_chem_comp.id                                    DND 
_chem_comp.name                                  "NICOTINIC ACID ADENINE DINUCLEOTIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N6 O15 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DEAMIDO-NAD+ 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-04-16 
_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                        665.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DND 
_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        1IFX 
_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 
DND PN     PN     P 0 1 N N S 18.619 55.194 36.572 -1.254  0.785  0.655  PN     DND 1  
DND O11    O1PN   O 0 1 N N N 19.262 53.859 36.492 -0.624  2.132  1.272  O11    DND 2  
DND O12    O2PN   O 0 1 N N N 19.413 56.405 36.219 -1.612  -0.140 1.754  O12    DND 3  
DND O3P    O3P    O 0 1 N N N 17.169 55.101 35.828 -0.175  0.081  -0.310 O3P    DND 4  
DND O5D    "O5'N" O 0 1 N N N 17.881 55.383 37.968 -2.574  1.149  -0.191 O5D    DND 5  
DND C5D    "C5'N" C 0 1 N N N 17.744 54.414 38.965 -3.533  1.659  0.738  C5D    DND 6  
DND C4D    "C4'N" C 0 1 N N R 18.212 55.427 39.954 -4.818  2.027  -0.006 C4D    DND 7  
DND O4D    "O4'N" O 0 1 N N N 17.893 56.829 39.909 -5.481  0.840  -0.493 O4D    DND 8  
DND C3D    "C3'N" C 0 1 N N R 18.999 55.090 41.200 -5.853  2.650  0.966  C3D    DND 9  
DND O3D    "O3'N" O 0 1 N N N 18.626 54.183 42.221 -5.803  2.005  2.240  O3D    DND 10 
DND C2D    "C2'N" C 0 1 N N R 19.598 56.424 41.493 -7.192  2.351  0.247  C2D    DND 11 
DND O2D    "O2'N" O 0 1 N N N 20.850 56.655 40.851 -7.628  3.494  -0.492 O2D    DND 12 
DND C1D    "C1'N" C 0 1 N N R 18.296 57.095 41.247 -6.859  1.187  -0.707 C1D    DND 13 
DND N1N    N1N    N 1 1 Y N N 17.282 57.057 42.320 -7.715  0.035  -0.410 N1N    DND 14 
DND C6N    C6N    C 0 1 Y N N 15.906 56.824 42.077 -7.412  -0.741 0.613  C6N    DND 15 
DND C5N    C5N    C 0 1 Y N N 15.011 56.828 43.129 -8.190  -1.840 0.931  C5N    DND 16 
DND C4N    C4N    C 0 1 Y N N 15.537 56.978 44.431 -9.304  -2.126 0.162  C4N    DND 17 
DND C3N    C3N    C 0 1 Y N N 16.927 57.096 44.705 -9.600  -1.284 -0.916 C3N    DND 18 
DND C2N    C2N    C 0 1 Y N N 17.784 57.209 43.616 -8.767  -0.192 -1.168 C2N    DND 19 
DND C7N    C7N    C 0 1 N N N 17.516 56.540 46.035 -10.778 -1.542 -1.770 C7N    DND 20 
DND O7N    O7N    O 0 1 N N N 16.779 56.653 47.037 -11.577 -2.596 -1.514 O7N    DND 21 
DND O8N    O8N    O 0 1 N N N 18.641 55.992 46.005 -11.025 -0.805 -2.703 O8N    DND 22 
DND PA     PA     P 0 1 N N S 16.178 56.060 34.991 0.849   -0.718 0.642  PA     DND 23 
DND O13    O1PA   O 0 1 N N N 15.072 55.191 34.481 0.188   -2.118 1.086  O13    DND 24 
DND O14    O2PA   O 0 1 N N N 15.855 57.178 35.851 1.140   0.093  1.844  O14    DND 25 
DND O5B    "O5'A" O 0 1 N N N 16.971 56.623 33.651 2.216   -1.001 -0.159 O5B    DND 26 
DND C5B    "C5'A" C 0 1 N N N 17.761 55.742 32.833 3.121   -1.603 0.769  C5B    DND 27 
DND C4B    "C4'A" C 0 1 N N R 17.069 55.681 31.502 4.448   -1.899 0.067  C4B    DND 28 
DND O4B    "O4'A" O 0 1 N N N 16.845 56.948 30.865 5.107   -0.669 -0.304 O4B    DND 29 
DND C3B    "C3'A" C 0 1 N N S 17.019 54.514 30.506 5.429   -2.594 1.038  C3B    DND 30 
DND O3B    "O3'A" O 0 1 N N N 16.421 53.203 30.632 5.418   -4.009 0.834  O3B    DND 31 
DND C2B    "C2'A" C 0 1 N N R 16.668 55.202 29.216 6.809   -2.003 0.665  C2B    DND 32 
DND O2B    "O2'A" O 0 1 N N N 15.345 54.731 28.869 7.693   -3.035 0.222  O2B    DND 33 
DND C1B    "C1'A" C 0 1 N N R 17.092 56.619 29.492 6.496   -1.019 -0.484 C1B    DND 34 
DND N9A    N9A    N 0 1 Y N N 18.226 57.267 28.879 7.341   0.173  -0.379 N9A    DND 35 
DND C4A    C4A    C 0 1 Y N N 18.262 58.123 27.863 8.604   0.321  -0.892 C4A    DND 36 
DND N3A    N3A    N 0 1 Y N N 17.420 58.906 27.170 9.432   -0.454 -1.586 N3A    DND 37 
DND C2A    C2A    C 0 1 Y N N 17.910 59.802 26.295 10.619  -0.015 -1.946 C2A    DND 38 
DND N1A    N1A    N 0 1 Y N N 19.235 59.981 26.088 11.048  1.197  -1.644 N1A    DND 39 
DND C6A    C6A    C 0 1 Y N N 20.154 59.253 26.771 10.290  2.043  -0.953 C6A    DND 40 
DND C5A    C5A    C 0 1 Y N N 19.628 58.317 27.660 9.016   1.617  -0.541 C5A    DND 41 
DND N7A    N7A    N 0 1 Y N N 20.391 57.694 28.548 7.998   2.186  0.148  N7A    DND 42 
DND C8A    C8A    C 0 1 Y N N 19.494 57.009 29.258 7.016   1.339  0.248  C8A    DND 43 
DND N6A    N6A    N 0 1 N N N 21.457 59.521 26.755 10.748  3.311  -0.641 N6A    DND 44 
DND HPNO   OHPN   H 0 0 N N N 19.001 57.259 36.270 ?       ?      ?      HPNO   DND 45 
DND H5N1   1H5N   H 0 0 N N N 16.776 53.880 39.111 -3.752  0.900  1.488  H5N1   DND 46 
DND H5N2   2H5N   H 0 0 N N N 18.255 53.427 38.874 -3.129  2.547  1.226  H5N2   DND 47 
DND H4N1   1H4N   H 0 0 N N N 18.324 54.886 38.985 -4.603  2.711  -0.827 H4N1   DND 48 
DND H3NC   CH3N   H 0 0 N N N 19.688 54.230 41.031 -5.698  3.724  1.069  H3NC   DND 49 
DND H3NO   OH3N   H 0 0 N N N 19.120 53.971 43.004 -6.529  2.369  2.766  H3NO   DND 50 
DND H2B    "CH2'" H 0 1 N N N 20.068 56.754 42.448 -7.954  2.049  0.966  H2B    DND 51 
DND "H2'O" "OH2'" H 0 0 N N N 21.231 57.504 41.037 -7.822  4.187  0.154  "H2'O" DND 52 
DND H1NC   CH1N   H 0 0 N N N 18.450 58.196 41.327 -7.007  1.501  -1.740 H1NC   DND 53 
DND H6NC   CH6N   H 0 0 N N N 15.527 56.637 41.057 -6.541  -0.516 1.211  H6NC   DND 54 
DND H5NC   CH5N   H 0 0 N N N 13.930 56.716 42.938 -7.930  -2.467 1.771  H5NC   DND 55 
DND H4NC   CH4N   H 0 0 N N N 14.827 57.004 45.275 -9.929  -2.977 0.388  H4NC   DND 56 
DND H2NC   CH2N   H 0 0 N N N 18.854 57.417 43.779 -8.983  0.467  -1.996 H2NC   DND 57 
DND H7NO   OH7N   H 0 0 N N N 17.138 56.313 47.848 -12.348 -2.765 -2.073 H7NO   DND 58 
DND HPAO   OHPA   H 0 0 N N N 15.271 57.742 35.358 ?       ?      ?      HPAO   DND 59 
DND H5A1   1H5A   H 0 0 N N N 18.832 56.041 32.763 2.693   -2.533 1.143  H5A1   DND 60 
DND H5A2   2H5A   H 0 0 N N N 17.929 54.740 33.292 3.295   -0.921 1.601  H5A2   DND 61 
DND HB4    "4H'A" H 0 1 N N N 16.266 55.200 32.109 4.281   -2.521 -0.813 HB4    DND 62 
DND H3AC   CH3A   H 0 0 N N N 17.998 54.017 30.700 5.177   -2.356 2.071  H3AC   DND 63 
DND HB3    "3H'A" H 0 1 N N N 16.390 52.480 30.015 6.046   -4.387 1.464  HB3    DND 64 
DND HB2    "2H'A" H 0 1 N N N 17.157 55.007 28.233 7.239   -1.472 1.515  HB2    DND 65 
DND HBO    "OH'A" H 0 1 N N N 15.123 55.165 28.053 7.800   -3.648 0.963  HBO    DND 66 
DND HB1    "1H'A" H 0 1 N N N 16.418 57.153 28.782 6.643   -1.504 -1.449 HB1    DND 67 
DND H2AC   CH2A   H 0 0 N N N 17.194 60.416 25.722 11.267  -0.670 -2.510 H2AC   DND 68 
DND H8AC   CH8A   H 0 0 N N N 19.769 56.309 30.065 6.080   1.532  0.752  H8AC   DND 69 
DND HN61   1HN6   H 0 0 N N N 22.147 58.973 27.268 11.631  3.592  -0.928 HN61   DND 70 
DND HN62   2HN6   H 0 0 N N N 21.569 60.494 27.038 10.185  3.921  -0.140 HN62   DND 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 
DND PN  O11    DOUB N N 1  
DND PN  O12    SING N N 2  
DND PN  O3P    SING N N 3  
DND PN  O5D    SING N N 4  
DND O12 HPNO   SING N N 5  
DND O3P PA     SING N N 6  
DND O5D C5D    SING N N 7  
DND C5D C4D    SING N N 8  
DND C5D H5N1   SING N N 9  
DND C5D H5N2   SING N N 10 
DND C4D O4D    SING N N 11 
DND C4D C3D    SING N N 12 
DND C4D H4N1   SING N N 13 
DND O4D C1D    SING N N 14 
DND C3D O3D    SING N N 15 
DND C3D C2D    SING N N 16 
DND C3D H3NC   SING N N 17 
DND O3D H3NO   SING N N 18 
DND C2D O2D    SING N N 19 
DND C2D C1D    SING N N 20 
DND C2D H2B    SING N N 21 
DND O2D "H2'O" SING N N 22 
DND C1D N1N    SING N N 23 
DND C1D H1NC   SING N N 24 
DND N1N C6N    DOUB Y N 25 
DND N1N C2N    SING Y N 26 
DND C6N C5N    SING Y N 27 
DND C6N H6NC   SING N N 28 
DND C5N C4N    DOUB Y N 29 
DND C5N H5NC   SING N N 30 
DND C4N C3N    SING Y N 31 
DND C4N H4NC   SING N N 32 
DND C3N C2N    DOUB Y N 33 
DND C3N C7N    SING N N 34 
DND C2N H2NC   SING N N 35 
DND C7N O7N    SING N N 36 
DND C7N O8N    DOUB N N 37 
DND O7N H7NO   SING N N 38 
DND PA  O13    DOUB N N 39 
DND PA  O14    SING N N 40 
DND PA  O5B    SING N N 41 
DND O14 HPAO   SING N N 42 
DND O5B C5B    SING N N 43 
DND C5B C4B    SING N N 44 
DND C5B H5A1   SING N N 45 
DND C5B H5A2   SING N N 46 
DND C4B O4B    SING N N 47 
DND C4B C3B    SING N N 48 
DND C4B HB4    SING N N 49 
DND O4B C1B    SING N N 50 
DND C3B O3B    SING N N 51 
DND C3B C2B    SING N N 52 
DND C3B H3AC   SING N N 53 
DND O3B HB3    SING N N 54 
DND C2B O2B    SING N N 55 
DND C2B C1B    SING N N 56 
DND C2B HB2    SING N N 57 
DND O2B HBO    SING N N 58 
DND C1B N9A    SING N N 59 
DND C1B HB1    SING N N 60 
DND N9A C4A    SING Y N 61 
DND N9A C8A    SING Y N 62 
DND C4A N3A    SING Y N 63 
DND C4A C5A    DOUB Y N 64 
DND N3A C2A    DOUB Y N 65 
DND C2A N1A    SING Y N 66 
DND C2A H2AC   SING N N 67 
DND N1A C6A    DOUB Y N 68 
DND C6A C5A    SING Y N 69 
DND C6A N6A    SING N N 70 
DND C5A N7A    SING Y N 71 
DND N7A C8A    DOUB Y N 72 
DND C8A H8AC   SING N N 73 
DND N6A HN61   SING N N 74 
DND N6A HN62   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 
DND InChI            InChI                1.02b 
;InChI=1/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13+,14-,15-,16-,19-,20-/m1/s1/fC21H27N6O15P2/h32,34,36H,22H2/q+1
;
DND InChIKey         InChI                1.02b SENPVEZBRZQVST-GTKGENGNDS 
DND SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[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)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O 
DND SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O 
DND SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c[n+](c1)[C@H]2[C@@H]([C@H](C(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)C(=O)O 
DND SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O 
# 
_pdbx_chem_comp_identifier.comp_id           DND 
_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        "1-[(2R,3R,4R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-oxolan-2-yl]pyridin-1-ium-3-carboxylic acid" 
# 
