data_NBD # _chem_comp.id NBD _chem_comp.name N6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H33 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 2011-06-04 _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 753.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NBD _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 N _chem_comp.pdbx_model_coordinates_db_code 1GYQ _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 NBD PA AP P 0 1 N N S 9.827 67.978 7.746 0.794 -1.536 -0.653 PA NBD 1 NBD O11 AO1P O 0 1 N N N 9.894 66.619 7.109 0.302 -0.777 -1.825 O11 NBD 2 NBD O12 AO2P O 0 1 N N N 8.556 68.374 8.460 1.653 -2.801 -1.155 O12 NBD 3 NBD O5B AO5* O 0 1 N N N 10.147 69.121 6.656 -0.459 -2.049 0.218 O5B NBD 4 NBD C5B AC5* C 0 1 N N N 10.812 68.834 5.411 -1.303 -2.789 -0.667 C5B NBD 5 NBD C4B AC4* C 0 1 N N R 9.965 69.431 4.306 -2.519 -3.308 0.102 C4B NBD 6 NBD O4B AO4* O 0 1 N N N 10.704 69.444 3.074 -3.343 -2.205 0.515 O4B NBD 7 NBD C3B AC3* C 0 1 N N S 8.699 68.621 4.080 -3.374 -4.205 -0.814 C3B NBD 8 NBD O3B AO3* O 0 1 N N N 7.556 69.475 4.091 -3.476 -5.526 -0.279 O3B NBD 9 NBD C2B AC2* C 0 1 N N R 8.935 67.939 2.734 -4.764 -3.515 -0.825 C2B NBD 10 NBD O2B AO2* O 0 1 N N N 7.750 67.720 1.975 -5.813 -4.482 -0.755 O2B NBD 11 NBD C1B AC1* C 0 1 N N R 9.818 68.951 2.060 -4.712 -2.660 0.467 C1B NBD 12 NBD N9A AN9 N 0 1 Y N N 10.565 68.548 0.897 -5.631 -1.523 0.375 N9A NBD 13 NBD C8A AC8 C 0 1 Y N N 11.024 67.312 0.573 -5.333 -0.282 -0.103 C8A NBD 14 NBD N7A AN7 N 0 1 Y N N 11.734 67.350 -0.572 -6.384 0.483 -0.040 N7A NBD 15 NBD C5A AC5 C 0 1 Y N N 11.730 68.627 -0.973 -7.421 -0.217 0.480 C5A NBD 16 NBD C6A AC6 C 0 1 Y N N 12.309 69.301 -2.079 -8.762 0.078 0.775 C6A NBD 17 NBD N6A AN6 N 0 1 N N N 13.070 68.752 -3.057 -9.282 1.336 0.528 N6A NBD 18 NBD N1A AN1 N 0 1 Y N N 12.100 70.651 -2.175 -9.521 -0.881 1.296 N1A NBD 19 NBD C2A AC2 C 0 1 Y N N 11.375 71.385 -1.277 -9.034 -2.085 1.535 C2A NBD 20 NBD N3A AN3 N 0 1 Y N N 10.827 70.730 -0.214 -7.784 -2.406 1.275 N3A NBD 21 NBD C4A AC4 C 0 1 Y N N 10.998 69.385 -0.060 -6.952 -1.514 0.747 C4A NBD 22 NBD O3 O3 O 0 1 N N N 11.142 68.128 8.631 1.722 -0.582 0.253 O3 NBD 23 NBD PN NP P 0 1 N N N 11.704 69.244 9.618 2.611 0.300 -0.759 PN NBD 24 NBD O13 NO1P O 0 1 N N N 11.574 68.691 11.013 1.765 1.476 -1.297 O13 NBD 25 NBD O14 NO2P O -1 1 N N N 11.068 70.542 9.228 3.075 -0.583 -1.940 O14 NBD 26 NBD O5D NO5* O 0 1 N N N 13.269 69.303 9.282 3.898 0.875 0.018 O5D NBD 27 NBD C5D NC5* C 0 1 N N N 13.782 69.988 8.135 4.703 1.545 -0.954 C5D NBD 28 NBD C4D NC4* C 0 1 N N R 15.257 70.284 8.354 5.949 2.119 -0.277 C4D NBD 29 NBD O4D NO4* O 0 1 N N N 15.351 71.170 9.481 6.800 1.052 0.197 O4D NBD 30 NBD C3D NC3* C 0 1 N N S 16.090 69.057 8.692 6.813 2.889 -1.299 C3D NBD 31 NBD O3D NO3* O 0 1 N N N 17.405 69.191 8.142 6.559 4.292 -1.213 O3D NBD 32 NBD C2D NC2* C 0 1 N N R 16.132 69.046 10.210 8.267 2.573 -0.876 C2D NBD 33 NBD O2D NO2* O 0 1 N N N 17.365 68.496 10.680 8.956 3.773 -0.519 O2D NBD 34 NBD C1D NC1* C 0 1 N N R 16.056 70.519 10.555 8.107 1.647 0.350 C1D NBD 35 NBD N1N NN1 N 1 1 Y N N 15.532 70.830 11.916 9.143 0.612 0.345 N1N NBD 36 NBD C2N NC2 C 0 1 Y N N 14.381 70.224 12.480 10.183 0.744 1.142 C2N NBD 37 NBD C3N NC3 C 0 1 Y N N 14.049 70.487 13.816 11.192 -0.220 1.158 C3N NBD 38 NBD C7N NC7 C 0 1 N N N 12.850 69.866 14.542 12.363 -0.067 2.047 C7N NBD 39 NBD O7N NO7 O 0 1 N N N 12.890 69.755 15.766 12.456 0.907 2.768 O7N NBD 40 NBD N7N NN7 N 0 1 N N N 11.809 69.469 13.817 13.328 -1.008 2.058 N7N NBD 41 NBD C4N NC4 C 0 1 Y N N 14.844 71.357 14.557 11.073 -1.337 0.323 C4N NBD 42 NBD C5N NC5 C 0 1 Y N N 15.973 71.962 14.007 9.957 -1.433 -0.490 C5N NBD 43 NBD C6N NC6 C 0 1 Y N N 16.317 71.699 12.685 9.004 -0.430 -0.452 C6N NBD 44 NBD CB1 CB1 C 0 1 N N N 13.325 67.362 -3.270 -10.684 1.625 0.842 CB1 NBD 45 NBD CB2 CB2 C 0 1 Y N N 12.314 66.618 -4.046 -10.996 3.054 0.481 CB2 NBD 46 NBD CB3 CB3 C 0 1 Y N N 11.615 67.209 -5.157 -11.457 3.362 -0.786 CB3 NBD 47 NBD CB7 CB7 C 0 1 Y N N 12.053 65.268 -3.634 -10.826 4.056 1.417 CB7 NBD 48 NBD CB4 CB4 C 0 1 Y N N 10.645 66.438 -5.869 -11.743 4.673 -1.117 CB4 NBD 49 NBD CB6 CB6 C 0 1 Y N N 11.085 64.490 -4.341 -11.108 5.368 1.085 CB6 NBD 50 NBD CB5 CB5 C 0 1 Y N N 10.400 65.091 -5.447 -11.568 5.676 -0.182 CB5 NBD 51 NBD HOA2 2HOA H 0 0 N N N 8.513 69.233 8.862 1.954 -3.267 -0.362 HOA2 NBD 52 NBD H51A AH51 H 0 0 N N N 11.870 69.184 5.389 -1.635 -2.141 -1.478 H51A NBD 53 NBD H52A AH52 H 0 0 N N N 11.018 67.748 5.265 -0.747 -3.631 -1.079 H52A NBD 54 NBD H4B AH4* H 0 1 N N N 9.693 70.466 4.618 -2.192 -3.874 0.974 H4B NBD 55 NBD H3B AH3* H 0 1 N N N 8.494 67.868 4.876 -2.955 -4.233 -1.820 H3B NBD 56 NBD HO3A AHO3 H 0 0 N N N 6.764 68.968 3.949 -4.070 -6.019 -0.862 HO3A NBD 57 NBD H2B AH2* H 0 1 N N N 9.358 66.913 2.840 -4.879 -2.882 -1.705 H2B NBD 58 NBD HO2A AHO2 H 0 0 N N N 7.896 67.295 1.137 -5.792 -4.979 -1.584 HO2A NBD 59 NBD H1B AH1* H 0 1 N N N 9.131 69.713 1.624 -4.945 -3.270 1.340 H1B NBD 60 NBD H8A AH8 H 0 1 N N N 10.843 66.397 1.162 -4.367 0.022 -0.478 H8A NBD 61 NBD H6A AH6 H 0 1 N N N 13.984 69.199 -2.987 -8.718 2.028 0.146 H6A NBD 62 NBD H2A AH2 H 0 1 N N N 11.236 72.471 -1.406 -9.685 -2.834 1.960 H2A NBD 63 NBD H51N NH51 H 0 0 N N N 13.597 69.428 7.188 4.129 2.354 -1.405 H51N NBD 64 NBD H52N NH52 H 0 0 N N N 13.196 70.905 7.891 5.003 0.837 -1.727 H52N NBD 65 NBD H4D NH4* H 0 1 N N N 15.651 70.708 7.401 5.665 2.772 0.548 H4D NBD 66 NBD H3D NH3* H 0 1 N N N 15.668 68.112 8.276 6.622 2.528 -2.310 H3D NBD 67 NBD HO3N NHO3 H 0 0 N N N 17.925 68.424 8.353 7.124 4.720 -1.872 HO3N NBD 68 NBD H2D NH2* H 0 1 N N N 15.321 68.431 10.667 8.795 2.056 -1.678 H2D NBD 69 NBD HO2N NHO2 H 0 0 N N N 17.391 68.489 11.629 8.970 4.333 -1.307 HO2N NBD 70 NBD H1D NH1* H 0 1 N N N 17.090 70.927 10.634 8.154 2.227 1.272 H1D NBD 71 NBD H2N NH2 H 0 1 N N N 13.745 69.549 11.881 10.262 1.612 1.780 H2N NBD 72 NBD H71N NH71 H 0 0 N N N 11.775 69.561 12.801 14.097 -0.908 2.641 H71N NBD 73 NBD H72N NH72 H 0 0 N N N 11.011 69.055 14.300 13.252 -1.787 1.485 H72N NBD 74 NBD H4N NH4 H 0 1 N N N 14.573 71.572 15.604 11.833 -2.105 0.313 H4N NBD 75 NBD H5N NH5 H 0 1 N N N 16.590 72.644 14.614 9.832 -2.280 -1.147 H5N NBD 76 NBD H6N NH6 H 0 1 N N N 17.209 72.177 12.247 8.132 -0.502 -1.085 H6N NBD 77 NBD HB11 1HB1 H 0 0 N N N 14.328 67.232 -3.739 -11.329 0.957 0.271 HB11 NBD 78 NBD HB12 2HB1 H 0 0 N N N 13.492 66.856 -2.290 -10.856 1.473 1.907 HB12 NBD 79 NBD HB3 HB3 H 0 1 N N N 11.821 68.248 -5.461 -11.593 2.579 -1.516 HB3 NBD 80 NBD HB7 HB7 H 0 1 N N N 12.593 64.830 -2.778 -10.466 3.816 2.407 HB7 NBD 81 NBD HB4 HB4 H 0 1 N N N 10.098 66.872 -6.723 -12.102 4.914 -2.106 HB4 NBD 82 NBD HB6 HB6 H 0 1 N N N 10.871 63.450 -4.040 -10.971 6.152 1.815 HB6 NBD 83 NBD HB5 HB5 H 0 1 N N N 9.653 64.492 -5.995 -11.791 6.701 -0.441 HB5 NBD 84 # 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 NBD PA O11 DOUB N N 1 NBD PA O12 SING N N 2 NBD PA O5B SING N N 3 NBD PA O3 SING N N 4 NBD O12 HOA2 SING N N 5 NBD O5B C5B SING N N 6 NBD C5B C4B SING N N 7 NBD C5B H51A SING N N 8 NBD C5B H52A SING N N 9 NBD C4B O4B SING N N 10 NBD C4B C3B SING N N 11 NBD C4B H4B SING N N 12 NBD O4B C1B SING N N 13 NBD C3B O3B SING N N 14 NBD C3B C2B SING N N 15 NBD C3B H3B SING N N 16 NBD O3B HO3A SING N N 17 NBD C2B O2B SING N N 18 NBD C2B C1B SING N N 19 NBD C2B H2B SING N N 20 NBD O2B HO2A SING N N 21 NBD C1B N9A SING N N 22 NBD C1B H1B SING N N 23 NBD N9A C8A SING Y N 24 NBD N9A C4A SING Y N 25 NBD C8A N7A DOUB Y N 26 NBD C8A H8A SING N N 27 NBD N7A C5A SING Y N 28 NBD C5A C6A SING Y N 29 NBD C5A C4A DOUB Y N 30 NBD C6A N6A SING N N 31 NBD C6A N1A DOUB Y N 32 NBD N6A CB1 SING N N 33 NBD N6A H6A SING N N 34 NBD N1A C2A SING Y N 35 NBD C2A N3A DOUB Y N 36 NBD C2A H2A SING N N 37 NBD N3A C4A SING Y N 38 NBD O3 PN SING N N 39 NBD PN O13 DOUB N N 40 NBD PN O14 SING N N 41 NBD PN O5D SING N N 42 NBD O5D C5D SING N N 43 NBD C5D C4D SING N N 44 NBD C5D H51N SING N N 45 NBD C5D H52N SING N N 46 NBD C4D O4D SING N N 47 NBD C4D C3D SING N N 48 NBD C4D H4D SING N N 49 NBD O4D C1D SING N N 50 NBD C3D O3D SING N N 51 NBD C3D C2D SING N N 52 NBD C3D H3D SING N N 53 NBD O3D HO3N SING N N 54 NBD C2D O2D SING N N 55 NBD C2D C1D SING N N 56 NBD C2D H2D SING N N 57 NBD O2D HO2N SING N N 58 NBD C1D N1N SING N N 59 NBD C1D H1D SING N N 60 NBD N1N C2N SING Y N 61 NBD N1N C6N DOUB Y N 62 NBD C2N C3N DOUB Y N 63 NBD C2N H2N SING N N 64 NBD C3N C7N SING N N 65 NBD C3N C4N SING Y N 66 NBD C7N O7N DOUB N N 67 NBD C7N N7N SING N N 68 NBD N7N H71N SING N N 69 NBD N7N H72N SING N N 70 NBD C4N C5N DOUB Y N 71 NBD C4N H4N SING N N 72 NBD C5N C6N SING Y N 73 NBD C5N H5N SING N N 74 NBD C6N H6N SING N N 75 NBD CB1 CB2 SING N N 76 NBD CB1 HB11 SING N N 77 NBD CB1 HB12 SING N N 78 NBD CB2 CB3 DOUB Y N 79 NBD CB2 CB7 SING Y N 80 NBD CB3 CB4 SING Y N 81 NBD CB3 HB3 SING N N 82 NBD CB7 CB6 DOUB Y N 83 NBD CB7 HB7 SING N N 84 NBD CB4 CB5 DOUB Y N 85 NBD CB4 HB4 SING N N 86 NBD CB6 CB5 SING Y N 87 NBD CB6 HB6 SING N N 88 NBD CB5 HB5 SING N N 89 # 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 NBD SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1ccc[n+](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(NCc6ccccc6)ncnc45)[C@@H](O)[C@H]2O" NBD SMILES CACTVS 3.341 "NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(NCc6ccccc6)ncnc45)[CH](O)[CH]2O" NBD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@](=O)(O)O[P@](=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)[n+]6cccc(c6)C(=O)N)O)O)O)O" NBD SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)OP(=O)([O-])OCC5C(C(C(O5)[n+]6cccc(c6)C(=O)N)O)O)O)O" NBD InChI InChI 1.03 ;InChI=1S/C28H33N7O14P2/c29-24(40)16-7-4-8-34(10-16)27-22(38)20(36)17(47-27)11-45-50(41,42)49-51(43,44)46-12-18-21(37)23(39)28(48-18)35-14-33-19-25(31-13-32-26(19)35)30-9-15-5-2-1-3-6-15/h1-8,10,13-14,17-18,20-23,27-28,36-39H,9,11-12H2,(H4-,29,30,31,32,40,41,42,43,44)/t17-,18-,20-,21-,22-,23-,27-,28-/m1/s1 ; NBD InChIKey InChI 1.03 PDNSIRRMIDXSBH-INGGVVRRSA-N # 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 NBD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethylamino)purin-9-yl]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 NBD "Create component" 1999-07-08 RCSB NBD "Modify descriptor" 2011-06-04 RCSB #