data_ZID # _chem_comp.id ZID _chem_comp.name "ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H30 N8 O15 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 2012-01-05 _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 768.519 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZID _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 1ZID _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ZID PA AP P 0 1 N N S -1.211 34.450 11.310 2.398 0.575 -2.273 PA ZID 1 ZID O1A AO1 O 0 1 N N N -1.704 33.054 11.081 3.089 -0.077 -3.408 O1A ZID 2 ZID O2A AO2 O 0 1 N N N -0.131 35.015 10.469 1.546 1.830 -2.812 O2A ZID 3 ZID O5B AO5* O 0 1 N N N -0.645 34.600 12.854 3.488 1.086 -1.203 O5B ZID 4 ZID C5B AC5* C 0 1 N N N -1.072 33.749 13.971 4.571 1.952 -1.549 C5B ZID 5 ZID C4B AC4* C 0 1 N N R -0.275 32.544 14.450 5.412 2.239 -0.303 C4B ZID 6 ZID O4B AO4* O 0 1 N N N -0.971 31.290 14.695 6.059 1.034 0.138 O4B ZID 7 ZID C3B AC3* C 0 1 N N S 0.939 32.136 13.672 6.519 3.256 -0.641 C3B ZID 8 ZID O3B AO3* O 0 1 N N N 2.010 32.906 14.147 6.380 4.431 0.160 O3B ZID 9 ZID C2B AC2* C 0 1 N N R 1.169 30.704 14.129 7.833 2.516 -0.295 C2B ZID 10 ZID O2B AO2* O 0 1 N N N 2.511 30.380 14.508 8.759 3.394 0.349 O2B ZID 11 ZID C1B AC1* C 0 1 N N R 0.148 30.581 15.244 7.340 1.418 0.682 C1B ZID 12 ZID N9A AN9 N 0 1 Y N N 0.145 29.084 15.680 8.262 0.279 0.687 N9A ZID 13 ZID C8A AC8 C 0 1 Y N N -0.742 28.077 15.535 8.191 -0.819 -0.118 C8A ZID 14 ZID N7A AN7 N 0 1 Y N N -0.709 27.234 16.588 9.169 -1.633 0.154 N7A ZID 15 ZID C5A AC5 C 0 1 Y N N 0.232 27.734 17.349 9.927 -1.111 1.148 C5A ZID 16 ZID C6A AC6 C 0 1 Y N N 0.659 27.255 18.622 11.080 -1.528 1.835 C6A ZID 17 ZID N6A AN6 N 0 1 N N N 0.180 26.264 18.992 11.688 -2.733 1.531 N6A ZID 18 ZID N1A AN1 N 0 1 Y N N 1.575 27.977 19.306 11.571 -0.739 2.784 N1A ZID 19 ZID C2A AC2 C 0 1 Y N N 2.070 29.147 18.840 10.998 0.413 3.082 C2A ZID 20 ZID N3A AN3 N 0 1 Y N N 1.692 29.655 17.663 9.918 0.844 2.465 N3A ZID 21 ZID C4A AC4 C 0 1 Y N N 0.727 28.928 16.859 9.358 0.125 1.497 C4A ZID 22 ZID O3 O3 O 0 1 N N N -2.523 35.286 10.963 1.409 -0.481 -1.567 O3 ZID 23 ZID PN NP P 0 1 N N N -3.118 36.681 11.428 0.418 -1.625 -2.118 PN ZID 24 ZID O1N NO1 O 0 1 N N N -4.151 37.217 10.468 -0.306 -1.114 -3.384 O1N ZID 25 ZID O2N NO2 O -1 1 N N N -1.889 37.422 11.754 1.234 -2.890 -2.466 O2N ZID 26 ZID O5D NO5* O 0 1 N N N -3.826 36.266 12.816 -0.670 -1.983 -0.986 O5D ZID 27 ZID C5D NC5* C 0 1 N N N -3.458 36.829 14.076 -1.753 -2.888 -1.206 C5D ZID 28 ZID C4D NC4* C 0 1 N N R -4.655 36.736 15.022 -2.591 -3.000 0.069 C4D ZID 29 ZID O4D NO4* O 0 1 N N N -5.449 37.872 14.662 -3.238 -1.745 0.341 O4D ZID 30 ZID C3D NC3* C 0 1 N N S -5.554 35.504 14.868 -3.699 -4.054 -0.123 C3D ZID 31 ZID O3D NO3* O 0 1 N N N -5.985 34.922 16.094 -3.559 -5.107 0.834 O3D ZID 32 ZID C2D NC2* C 0 1 N N R -6.710 36.054 14.037 -5.013 -3.273 0.121 C2D ZID 33 ZID O2D NO2* O 0 1 N N N -7.984 35.417 13.998 -5.937 -4.053 0.882 O2D ZID 34 ZID C1D NC1* C 0 1 N N R -6.813 37.466 14.522 -4.518 -2.051 0.936 C1D ZID 35 ZID N1N NN1 N 1 1 Y N N -7.483 38.295 13.494 -5.439 -0.922 0.785 N1N ZID 36 ZID C2N NC2 C 0 1 Y N N -7.080 38.282 12.150 -6.254 -0.628 1.778 C2N ZID 37 ZID C3N NC3 C 0 1 Y N N -7.946 38.771 11.172 -7.145 0.438 1.675 C3N ZID 38 ZID C7N NC7 C 0 1 N N N -7.559 38.833 9.680 -8.058 0.767 2.791 C7N ZID 39 ZID O7N NO7 O 0 1 N N N -6.700 39.613 9.237 -8.757 1.759 2.732 O7N ZID 40 ZID N7N NN7 N 0 1 N N N -8.255 37.983 8.923 -8.115 -0.035 3.873 N7N ZID 41 ZID C4N NC4 C 0 1 Y N N -9.221 39.238 11.538 -7.161 1.198 0.486 C4N ZID 42 ZID C5N NC5 C 0 1 Y N N -9.507 39.446 12.888 -6.276 0.840 -0.533 C5N ZID 43 ZID C6N NC6 C 0 1 Y N N -8.657 38.958 13.874 -5.423 -0.232 -0.338 C6N ZID 44 ZID C7Z ZC7 C 0 1 N N N -10.206 38.134 11.102 -8.089 2.340 0.324 C7Z ZID 45 ZID O7Z ZO7 O 0 1 N N N -9.781 36.962 11.055 -7.675 3.478 0.423 O7Z ZID 46 ZID N1Z ZN1 N 0 1 Y N N -14.325 38.866 10.210 -12.170 1.645 -0.487 N1Z ZID 47 ZID C2Z ZC2 C 0 1 Y N N -13.537 39.921 10.436 -11.726 2.886 -0.462 C2Z ZID 48 ZID C3Z ZC3 C 0 1 Y N N -12.192 39.709 10.718 -10.398 3.160 -0.201 C3Z ZID 49 ZID C4Z ZC4 C 0 1 Y N N -11.674 38.407 10.758 -9.521 2.096 0.040 C4Z ZID 50 ZID C5Z ZC5 C 0 1 Y N N -12.519 37.339 10.465 -10.035 0.795 0.003 C5Z ZID 51 ZID C6Z ZC6 C 0 1 Y N N -13.861 37.617 10.183 -11.378 0.614 -0.266 C6Z ZID 52 ZID HOA2 2HOA H 0 0 N N N 0.181 35.900 10.614 1.066 2.306 -2.121 HOA2 ZID 53 ZID H51A AH51 H 0 0 N N N -1.233 34.412 14.852 5.193 1.472 -2.304 H51A ZID 54 ZID H52A AH52 H 0 0 N N N -2.105 33.396 13.744 4.176 2.888 -1.944 H52A ZID 55 ZID H4B AH4* H 0 1 N N N 0.001 33.038 15.410 4.776 2.630 0.491 H4B ZID 56 ZID H3B AH3* H 0 1 N N N 0.838 32.250 12.567 6.491 3.513 -1.700 H3B ZID 57 ZID HO3A AHO3 H 0 0 N N N 2.779 32.647 13.653 7.051 5.106 -0.011 HO3A ZID 58 ZID H2B AH2* H 0 1 N N N 1.036 29.960 13.309 8.277 2.073 -1.187 H2B ZID 59 ZID HO2A AHO2 H 0 0 N N N 2.654 29.485 14.793 9.027 4.148 -0.192 HO2A ZID 60 ZID H1B AH1* H 0 1 N N N 0.279 31.042 16.250 7.224 1.823 1.687 H1B ZID 61 ZID H8A AH8 H 0 1 N N N -1.409 27.957 14.665 7.434 -0.988 -0.870 H8A ZID 62 ZID H61A AH61 H 0 0 N N N 0.485 25.921 19.902 11.320 -3.300 0.835 H61A ZID 63 ZID H62A AH62 H 0 0 N N N 0.312 25.536 18.289 12.483 -3.010 2.012 H62A ZID 64 ZID H2A AH2 H 0 1 N N N 2.807 29.706 19.440 11.430 1.023 3.860 H2A ZID 65 ZID H51N NH51 H 0 0 N N N -2.540 36.359 14.501 -2.377 -2.517 -2.019 H51N ZID 66 ZID H52N NH52 H 0 0 N N N -3.068 37.869 13.981 -1.359 -3.870 -1.469 H52N ZID 67 ZID H4D NH4* H 0 1 N N N -4.269 36.681 16.066 -1.954 -3.278 0.909 H4D ZID 68 ZID H3D NH3* H 0 1 N N N -5.017 34.648 14.395 -3.673 -4.455 -1.136 H3D ZID 69 ZID HO3N NHO3 H 0 0 N N N -6.542 34.158 15.998 -4.230 -5.799 0.758 HO3N ZID 70 ZID H2D NH2* H 0 1 N N N -6.448 35.880 12.967 -5.458 -2.957 -0.823 H2D ZID 71 ZID HO2N NHO2 H 0 0 N N N -8.703 35.759 13.480 -6.206 -4.875 0.451 HO2N ZID 72 ZID H1D NH1* H 0 1 N N N -7.397 37.568 15.465 -4.399 -2.313 1.987 H1D ZID 73 ZID H2N NH2 H 0 1 N N N -6.089 37.890 11.864 -6.230 -1.219 2.681 H2N ZID 74 ZID H71N NH71 H 0 0 N N N -8.960 37.342 9.286 -7.557 -0.827 3.920 H71N ZID 75 ZID H72N NH72 H 0 0 N N N -7.999 38.024 7.936 -8.714 0.181 4.606 H72N ZID 76 ZID H5N NH5 H 0 1 N N N -10.414 40.001 13.178 -6.256 1.395 -1.459 H5N ZID 77 ZID H6N NH6 H 0 1 N N N -8.909 39.094 14.939 -4.733 -0.510 -1.122 H6N ZID 78 ZID H2Z ZH2 H 0 1 N N N -13.980 40.929 10.391 -12.411 3.700 -0.649 H2Z ZID 79 ZID H3Z ZH3 H 0 1 N N N -11.535 40.574 10.910 -10.042 4.179 -0.183 H3Z ZID 80 ZID H5Z ZH5 H 0 1 N N N -12.137 36.304 10.456 -9.393 -0.054 0.183 H5Z ZID 81 ZID H6Z ZH6 H 0 1 N N N -14.581 36.820 9.929 -11.785 -0.386 -0.296 H6Z ZID 82 # 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 ZID PA O1A DOUB N N 1 ZID PA O2A SING N N 2 ZID PA O5B SING N N 3 ZID PA O3 SING N N 4 ZID O2A HOA2 SING N N 5 ZID O5B C5B SING N N 6 ZID C5B C4B SING N N 7 ZID C5B H51A SING N N 8 ZID C5B H52A SING N N 9 ZID C4B O4B SING N N 10 ZID C4B C3B SING N N 11 ZID C4B H4B SING N N 12 ZID O4B C1B SING N N 13 ZID C3B O3B SING N N 14 ZID C3B C2B SING N N 15 ZID C3B H3B SING N N 16 ZID O3B HO3A SING N N 17 ZID C2B O2B SING N N 18 ZID C2B C1B SING N N 19 ZID C2B H2B SING N N 20 ZID O2B HO2A SING N N 21 ZID C1B N9A SING N N 22 ZID C1B H1B SING N N 23 ZID N9A C8A SING Y N 24 ZID N9A C4A SING Y N 25 ZID C8A N7A DOUB Y N 26 ZID C8A H8A SING N N 27 ZID N7A C5A SING Y N 28 ZID C5A C6A SING Y N 29 ZID C5A C4A DOUB Y N 30 ZID C6A N6A SING N N 31 ZID C6A N1A DOUB Y N 32 ZID N6A H61A SING N N 33 ZID N6A H62A SING N N 34 ZID N1A C2A SING Y N 35 ZID C2A N3A DOUB Y N 36 ZID C2A H2A SING N N 37 ZID N3A C4A SING Y N 38 ZID O3 PN SING N N 39 ZID PN O1N DOUB N N 40 ZID PN O2N SING N N 41 ZID PN O5D SING N N 42 ZID O5D C5D SING N N 43 ZID C5D C4D SING N N 44 ZID C5D H51N SING N N 45 ZID C5D H52N SING N N 46 ZID C4D O4D SING N N 47 ZID C4D C3D SING N N 48 ZID C4D H4D SING N N 49 ZID O4D C1D SING N N 50 ZID C3D O3D SING N N 51 ZID C3D C2D SING N N 52 ZID C3D H3D SING N N 53 ZID O3D HO3N SING N N 54 ZID C2D O2D SING N N 55 ZID C2D C1D SING N N 56 ZID C2D H2D SING N N 57 ZID O2D HO2N SING N N 58 ZID C1D N1N SING N N 59 ZID C1D H1D SING N N 60 ZID N1N C2N SING Y N 61 ZID N1N C6N DOUB Y N 62 ZID C2N C3N DOUB Y N 63 ZID C2N H2N SING N N 64 ZID C3N C7N SING N N 65 ZID C3N C4N SING Y N 66 ZID C7N O7N DOUB N N 67 ZID C7N N7N SING N N 68 ZID N7N H71N SING N N 69 ZID N7N H72N SING N N 70 ZID C4N C5N DOUB Y N 71 ZID C4N C7Z SING N N 72 ZID C5N C6N SING Y N 73 ZID C5N H5N SING N N 74 ZID C6N H6N SING N N 75 ZID C7Z O7Z DOUB N N 76 ZID C7Z C4Z SING N N 77 ZID N1Z C2Z DOUB Y N 78 ZID N1Z C6Z SING Y N 79 ZID C2Z C3Z SING Y N 80 ZID C2Z H2Z SING N N 81 ZID C3Z C4Z DOUB Y N 82 ZID C3Z H3Z SING N N 83 ZID C4Z C5Z SING Y N 84 ZID C5Z C6Z DOUB Y N 85 ZID C5Z H5Z SING N N 86 ZID C6Z H6Z SING N N 87 # 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 ZID InChI InChI 1.03 ;InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 ; ZID InChIKey InChI 1.03 SURAWYIAXPVHGO-XDBKRARRSA-N ZID SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1c[n+](ccc1C(=O)c2ccncc2)[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)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O" ZID SMILES CACTVS 3.385 "NC(=O)c1c[n+](ccc1C(=O)c2ccncc2)[CH]3O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O" ZID SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1cnccc1C(=O)c2cc[n+](cc2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O" ZID SMILES "OpenEye OEToolkits" 1.7.5 "c1cnccc1C(=O)c2cc[n+](cc2C(=O)N)C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier ZID "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4-pyridin-4-ylcarbonyl-pyridin-1-ium-1-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 ZID "Create component" 1999-07-08 EBI ZID "Modify descriptor" 2011-06-04 RCSB ZID "Modify descriptor" 2012-01-05 RCSB ZID "Modify coordinates" 2012-01-05 RCSB #