data_CND
# 
_chem_comp.id                                    CND 
_chem_comp.name                                  "5-BETA-D-RIBOFURANOSYLNICOTINAMIDE 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                         ? 
_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                     CND 
_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        1ADB 
_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 
CND PA   AP   P 0  1 N N S 3.461  -13.511 -27.096 -0.889  0.788  0.670  PA   CND 1  
CND O1A  AO1  O 0  1 N N N 4.679  -12.726 -26.769 -0.240  2.127  1.285  O1A  CND 2  
CND O2A  AO2  O 0  1 N N N 3.261  -14.684 -26.215 -1.263  -0.129 1.769  O2A  CND 3  
CND O5B  AO5* O 0  1 N N N 3.605  -13.809 -28.667 -2.201  1.170  -0.182 O5B  CND 4  
CND C5B  AC5* C 0  1 N N N 4.617  -13.064 -29.397 -3.155  1.696  0.743  C5B  CND 5  
CND C4B  AC4* C 0  1 N N R 5.391  -14.015 -30.288 -4.433  2.080  -0.005 C4B  CND 6  
CND O4B  AO4* O 0  1 N N N 5.773  -13.393 -31.511 -5.072  0.900  -0.519 O4B  CND 7  
CND C3B  AC3* C 0  1 N N S 6.664  -14.555 -29.620 -5.423  2.757  0.962  C3B  CND 8  
CND O3B  AO3* O 0  1 N N N 6.906  -15.973 -29.804 -5.726  4.085  0.530  O3B  CND 9  
CND C2B  AC2* C 0  1 N N R 7.764  -13.818 -30.328 -6.688  1.861  0.893  C2B  CND 10 
CND O2B  AO2* O 0  1 N N N 8.987  -14.574 -30.249 -7.875  2.657  0.879  O2B  CND 11 
CND C1B  AC1* C 0  1 N N R 7.155  -13.709 -31.709 -6.495  1.132  -0.461 C1B  CND 12 
CND N9A  AN9  N 0  1 Y N N 7.843  -12.712 -32.537 -7.226  -0.138 -0.475 N9A  CND 13 
CND C8A  AC8  C 0  1 Y N N 8.496  -11.616 -32.115 -6.741  -1.352 -0.091 C8A  CND 14 
CND N7A  AN7  N 0  1 Y N N 9.092  -10.954 -33.116 -7.659  -2.264 -0.233 N7A  CND 15 
CND C5A  AC5  C 0  1 Y N N 8.780  -11.699 -34.166 -8.789  -1.694 -0.716 C5A  CND 16 
CND C6A  AC6  C 0  1 Y N N 9.183  -11.385 -35.454 -10.067 -2.168 -1.058 C6A  CND 17 
CND N6A  AN6  N 0  1 N N N 9.940  -10.314 -35.743 -10.385 -3.508 -0.920 N6A  CND 18 
CND N1A  AN1  N 0  1 Y N N 8.815  -12.299 -36.365 -10.962 -1.300 -1.516 N1A  CND 19 
CND C2A  AC2  C 0  1 Y N N 8.118  -13.370 -36.038 -10.668 -0.020 -1.651 C2A  CND 20 
CND N3A  AN3  N 0  1 Y N N 7.719  -13.648 -34.812 -9.485  0.469  -1.343 N3A  CND 21 
CND C4A  AC4  C 0  1 Y N N 8.038  -12.806 -33.836 -8.527  -0.322 -0.872 C4A  CND 22 
CND O3   O3   O 0  1 N N N 2.112  -12.675 -27.202 0.183   0.066  -0.291 O3   CND 23 
CND PN   NP   P 0  1 N N N 0.605  -13.064 -27.238 1.192   -0.745 0.666  PN   CND 24 
CND O1N  NO1  O 0  1 N N N 0.154  -12.916 -25.866 0.537   -2.078 1.094  O1N  CND 25 
CND O2N  NO2  O -1 1 N N N 0.320  -14.285 -28.054 1.505   0.101  1.920  O2N  CND 26 
CND O5D  NO5* O 0  1 N N N -0.180 -11.912 -27.965 2.558   -1.050 -0.131 O5D  CND 27 
CND C5D  NC5* C 0  1 N N N 0.198  -11.608 -29.339 3.452   -1.663 0.801  C5D  CND 28 
CND C4D  NC4* C 0  1 N N R -0.398 -10.318 -29.877 4.776   -1.980 0.104  C4D  CND 29 
CND O4D  NO4* O 0  1 N N N -1.830 -10.324 -29.762 5.453   -0.759 -0.268 O4D  CND 30 
CND C3D  NC3* C 0  1 N N S 0.049  -9.137  -29.074 5.744   -2.686 1.079  C3D  CND 31 
CND O3D  NO3* O 0  1 N N N 0.458  -8.121  -29.979 5.713   -4.101 0.879  O3D  CND 32 
CND C2D  NC2* C 0  1 N N R -1.102 -8.799  -28.141 7.134   -2.116 0.709  C2D  CND 33 
CND O2D  NO2* O 0  1 N N N -0.891 -7.445  -27.706 8.003   -3.162 0.272  O2D  CND 34 
CND C1D  NC1* C 0  1 N N S -2.197 -9.097  -29.133 6.838   -1.131 -0.443 C1D  CND 35 
CND C1N  NC1  C 0  1 Y N N -3.553 -9.368  -28.657 7.724   0.083  -0.335 C1N  CND 36 
CND C2N  NC2  C 0  1 Y N N -4.618 -9.155  -29.530 8.839   0.210  -1.146 C2N  CND 37 
CND C3N  NC3  C 0  1 Y N N -5.894 -9.168  -29.020 9.635   1.352  -1.006 C3N  CND 38 
CND C7N  NC7  C 0  1 N N N -7.099 -8.860  -29.890 10.840  1.536  -1.842 C7N  CND 39 
CND O7N  NO7  O 0  1 N N N -8.245 -8.847  -29.395 11.150  0.689  -2.657 O7N  CND 40 
CND N7N  NN7  N 0  1 N N N -6.811 -8.636  -31.187 11.595  2.644  -1.702 N7N  CND 41 
CND C4N  NC4  C 0  1 Y N N -6.087 -9.467  -27.686 9.269   2.318  -0.067 C4N  CND 42 
CND N5N  NN5  N 1  1 Y N N -5.011 -9.702  -26.822 8.196   2.154  0.678  N5N  CND 43 
CND C6N  NC6  C 0  1 Y N N -3.713 -9.645  -27.324 7.430   1.085  0.571  C6N  CND 44 
CND HOA2 2HOA H 0  0 N N N 3.218  -15.473 -26.742 ?       ?      ?      HOA2 CND 45 
CND H51A AH51 H 0  0 N N N 5.305  -12.582 -28.687 -3.387  0.941  1.495  H51A CND 46 
CND H52A AH52 H 0  0 N N N 4.133  -12.293 -30.014 -2.740  2.578  1.231  H52A CND 47 
CND H4B  AH4* H 0  1 N N N 4.703  -14.851 -30.481 -4.193  2.758  -0.824 H4B  CND 48 
CND H3B  AH3* H 0  1 N N N 6.590  -14.413 -28.532 -5.019  2.769  1.975  H3B  CND 49 
CND HO3A AHO3 H 0  0 N N N 6.959  -16.168 -30.732 -6.393  4.431  1.139  HO3A CND 50 
CND H2B  AH2* H 0  1 N N N 8.061  -12.838 -29.927 -6.708  1.150  1.719  H2B  CND 51 
CND HO2A AHO2 H 0  0 N N N 9.314  -14.740 -31.125 -7.936  3.082  1.746  HO2A CND 52 
CND H1B  AH1* H 0  1 N N N 7.262  -14.653 -32.264 -6.815  1.766  -1.288 H1B  CND 53 
CND H8A  AH8  H 0  1 N N N 8.536  -11.303 -31.082 -5.741  -1.532 0.277  H8A  CND 54 
CND H61A AH61 H 0  0 N N N 10.278 -9.655  -35.071 -9.723  -4.131 -0.584 H61A CND 55 
CND H62A AH62 H 0  0 N N N 10.117 -10.270 -36.726 -11.270 -3.823 -1.159 H62A CND 56 
CND H2A  AH2  H 0  1 N N N 7.857  -14.063 -36.824 -11.425 0.651  -2.028 H2A  CND 57 
CND H51N NH51 H 0  0 N N N -0.191 -12.425 -29.965 3.009   -2.585 1.177  H51N CND 58 
CND H52N NH52 H 0  0 N N N 1.294  -11.517 -29.377 3.633   -0.981 1.633  H52N CND 59 
CND H4D  NH4* H 0  1 N N N -0.068 -10.249 -30.924 4.603   -2.601 -0.775 H4D  CND 60 
CND H3D  NH3* H 0  1 N N N 0.927  -9.307  -28.434 5.492   -2.442 2.111  H3D  CND 61 
CND HO3N NHO3 H 0  0 N N N 0.549  -7.299  -29.512 6.333   -4.487 1.512  HO3N CND 62 
CND H2D  NH2* H 0  1 N N N -1.277 -9.314  -27.185 7.569   -1.589 1.559  H2D  CND 63 
CND HO2N NHO2 H 0  0 N N N -0.844 -7.420  -26.757 8.100   -3.774 1.014  HO2N CND 64 
CND H1D  NH1* H 0  1 N N N -2.259 -8.172  -29.725 6.981   -1.620 -1.407 H1D  CND 65 
CND H2N  NH2  H 0  1 N N N -4.445 -8.984  -30.582 9.092   -0.557 -1.863 H2N  CND 66 
CND H71N NH71 H 0  0 N N N -7.480 -8.425  -31.899 12.386  2.764  -2.251 H71N CND 67 
CND H72N NH72 H 0  0 N N N -5.824 -8.713  -31.327 11.346  3.322  -1.055 H72N CND 68 
CND H4N  NH4  H 0  1 N N N -7.094 -9.521  -27.299 9.871   3.207  0.049  H4N  CND 69 
CND H5N  NH5  H 0  1 N N N -5.172 -9.908  -25.857 7.962   2.840  1.324  H5N  CND 70 
CND H6N  NH6  H 0  1 N N N -2.860 -9.814  -26.684 6.558   0.991  1.203  H6N  CND 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 
CND PA  O1A  DOUB N N 1  
CND PA  O2A  SING N N 2  
CND PA  O5B  SING N N 3  
CND PA  O3   SING N N 4  
CND O2A HOA2 SING N N 5  
CND O5B C5B  SING N N 6  
CND C5B C4B  SING N N 7  
CND C5B H51A SING N N 8  
CND C5B H52A SING N N 9  
CND C4B O4B  SING N N 10 
CND C4B C3B  SING N N 11 
CND C4B H4B  SING N N 12 
CND O4B C1B  SING N N 13 
CND C3B O3B  SING N N 14 
CND C3B C2B  SING N N 15 
CND C3B H3B  SING N N 16 
CND O3B HO3A SING N N 17 
CND C2B O2B  SING N N 18 
CND C2B C1B  SING N N 19 
CND C2B H2B  SING N N 20 
CND O2B HO2A SING N N 21 
CND C1B N9A  SING N N 22 
CND C1B H1B  SING N N 23 
CND N9A C8A  SING Y N 24 
CND N9A C4A  SING Y N 25 
CND C8A N7A  DOUB Y N 26 
CND C8A H8A  SING N N 27 
CND N7A C5A  SING Y N 28 
CND C5A C6A  SING Y N 29 
CND C5A C4A  DOUB Y N 30 
CND C6A N6A  SING N N 31 
CND C6A N1A  DOUB Y N 32 
CND N6A H61A SING N N 33 
CND N6A H62A SING N N 34 
CND N1A C2A  SING Y N 35 
CND C2A N3A  DOUB Y N 36 
CND C2A H2A  SING N N 37 
CND N3A C4A  SING Y N 38 
CND O3  PN   SING N N 39 
CND PN  O1N  DOUB N N 40 
CND PN  O2N  SING N N 41 
CND PN  O5D  SING N N 42 
CND O5D C5D  SING N N 43 
CND C5D C4D  SING N N 44 
CND C5D H51N SING N N 45 
CND C5D H52N SING N N 46 
CND C4D O4D  SING N N 47 
CND C4D C3D  SING N N 48 
CND C4D H4D  SING N N 49 
CND O4D C1D  SING N N 50 
CND C3D O3D  SING N N 51 
CND C3D C2D  SING N N 52 
CND C3D H3D  SING N N 53 
CND O3D HO3N SING N N 54 
CND C2D O2D  SING N N 55 
CND C2D C1D  SING N N 56 
CND C2D H2D  SING N N 57 
CND O2D HO2N SING N N 58 
CND C1D C1N  SING N N 59 
CND C1D H1D  SING N N 60 
CND C1N C2N  DOUB Y N 61 
CND C1N C6N  SING Y N 62 
CND C2N C3N  SING Y N 63 
CND C2N H2N  SING N N 64 
CND C3N C7N  SING N N 65 
CND C3N C4N  DOUB Y N 66 
CND C7N O7N  DOUB N N 67 
CND C7N N7N  SING N N 68 
CND N7N H71N SING N N 69 
CND N7N H72N SING N N 70 
CND C4N N5N  SING Y N 71 
CND C4N H4N  SING N N 72 
CND N5N C6N  DOUB Y N 73 
CND N5N H5N  SING N N 74 
CND 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 
CND InChI            InChI                1.02b 
;InChI=1/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)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)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1/f/h24,36H,22-23H2
;
CND InChIKey         InChI                1.02b UINNILASBHZOTM-BBIPNREGDC 
CND SMILES_CANONICAL CACTVS               3.341 NC(=O)c1c[nH+]cc(c1)[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 
CND SMILES           CACTVS               3.341 NC(=O)c1c[nH+]cc(c1)[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 
CND SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c[nH+]cc1C(=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 
CND SMILES           "OpenEye OEToolkits" 1.5.0 c1c(c[nH+]cc1C(=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           CND 
_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-(5-aminocarbonylpyridin-1-ium-3-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" 
# 
