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 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 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 Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _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 0.918 0.967 -2.249 PA CND 1 CND O1A AO1 O 0 1 N N N 4.679 -12.726 -26.769 1.538 0.294 -3.412 O1A CND 2 CND O2A AO2 O 0 1 N N N 3.261 -14.684 -26.215 0.216 2.333 -2.731 O2A CND 3 CND O5B AO5* O 0 1 N N N 3.605 -13.809 -28.667 2.051 1.302 -1.156 O5B CND 4 CND C5B AC5* C 0 1 N N N 4.617 -13.064 -29.397 3.226 2.056 -1.459 C5B CND 5 CND C4B AC4* C 0 1 N N R 5.391 -14.015 -30.288 4.086 2.190 -0.200 C4B CND 6 CND O4B AO4* O 0 1 N N N 5.773 -13.393 -31.511 4.591 0.900 0.185 O4B CND 7 CND C3B AC3* C 0 1 N N S 6.664 -14.555 -29.620 5.302 3.091 -0.490 C3B CND 8 CND O3B AO3* O 0 1 N N N 6.906 -15.973 -29.804 5.291 4.236 0.365 O3B CND 9 CND C2B AC2* C 0 1 N N R 7.764 -13.818 -30.328 6.523 2.192 -0.176 C2B CND 10 CND O2B AO2* O 0 1 N N N 8.987 -14.574 -30.249 7.537 2.930 0.510 O2B CND 11 CND C1B AC1* C 0 1 N N R 7.155 -13.709 -31.709 5.904 1.113 0.748 C1B CND 12 CND N9A AN9 N 0 1 Y N N 7.843 -12.712 -32.537 6.692 -0.120 0.702 N9A CND 13 CND C8A AC8 C 0 1 Y N N 8.496 -11.616 -32.115 6.503 -1.166 -0.153 C8A CND 14 CND N7A AN7 N 0 1 Y N N 9.092 -10.954 -33.116 7.382 -2.096 0.083 N7A CND 15 CND C5A AC5 C 0 1 Y N N 8.780 -11.699 -34.166 8.188 -1.708 1.100 C5A CND 16 CND C6A AC6 C 0 1 Y N N 9.183 -11.385 -35.454 9.282 -2.284 1.769 C6A CND 17 CND N6A AN6 N 0 1 N N N 9.940 -10.314 -35.743 9.753 -3.534 1.410 N6A CND 18 CND N1A AN1 N 0 1 Y N N 8.815 -12.299 -36.365 9.853 -1.599 2.755 N1A CND 19 CND C2A AC2 C 0 1 Y N N 8.118 -13.370 -36.038 9.409 -0.405 3.104 C2A CND 20 CND N3A AN3 N 0 1 Y N N 7.719 -13.648 -34.812 8.389 0.172 2.507 N3A CND 21 CND C4A AC4 C 0 1 Y N N 8.038 -12.806 -33.836 7.758 -0.434 1.506 C4A CND 22 CND O3 O3 O 0 1 N N N 2.112 -12.675 -27.202 -0.188 -0.003 -1.595 O3 CND 23 CND PN NP P 0 1 N N N 0.605 -13.064 -27.238 -1.297 -1.002 -2.199 PN CND 24 CND O1N NO1 O 0 1 N N N 0.154 -12.916 -25.866 -1.951 -0.356 -3.441 O1N CND 25 CND O2N NO2 O -1 1 N N N 0.320 -14.285 -28.054 -0.626 -2.333 -2.604 O2N CND 26 CND O5D NO5* O 0 1 N N N -0.180 -11.912 -27.965 -2.425 -1.287 -1.086 O5D CND 27 CND C5D NC5* C 0 1 N N N 0.198 -11.608 -29.339 -3.602 -2.054 -1.350 C5D CND 28 CND C4D NC4* C 0 1 N N R -0.398 -10.318 -29.877 -4.456 -2.130 -0.083 C4D CND 29 CND O4D NO4* O 0 1 N N N -1.830 -10.324 -29.762 -4.971 -0.826 0.262 O4D CND 30 CND C3D NC3* C 0 1 N N S 0.049 -9.137 -29.074 -5.735 -2.968 -0.335 C3D CND 31 CND O3D NO3* O 0 1 N N N 0.458 -8.121 -29.979 -5.482 -4.359 -0.129 O3D CND 32 CND C2D NC2* C 0 1 N N R -1.102 -8.799 -28.141 -6.702 -2.417 0.741 C2D CND 33 CND O2D NO2* O 0 1 N N N -0.891 -7.445 -27.706 -6.712 -3.269 1.888 O2D CND 34 CND C1D NC1* C 0 1 N N S -2.197 -9.097 -29.133 -6.120 -1.036 1.100 C1D CND 35 CND C1N NC1 C 0 1 Y N N -3.553 -9.368 -28.657 -7.147 0.036 0.840 C1N CND 36 CND C2N NC2 C 0 1 Y N N -4.618 -9.155 -29.530 -7.878 0.571 1.886 C2N CND 37 CND C3N NC3 C 0 1 Y N N -5.894 -9.168 -29.020 -8.821 1.565 1.595 C3N CND 38 CND C7N NC7 C 0 1 N N N -7.099 -8.860 -29.890 -9.630 2.172 2.674 C7N CND 39 CND O7N NO7 O 0 1 N N N -8.245 -8.847 -29.395 -9.480 1.808 3.824 O7N CND 40 CND N7N NN7 N 0 1 N N N -6.811 -8.636 -31.187 -10.534 3.128 2.382 N7N CND 41 CND C4N NC4 C 0 1 Y N N -6.087 -9.467 -27.686 -8.983 1.974 0.271 C4N CND 42 CND N5N NN5 N 1 1 Y N N -5.011 -9.702 -26.822 -8.262 1.434 -0.689 N5N CND 43 CND C6N NC6 C 0 1 Y N N -3.713 -9.645 -27.324 -7.363 0.500 -0.445 C6N CND 44 CND HOA2 2HOA H 0 0 N N N 3.218 -15.473 -26.742 -0.212 2.828 -2.019 HOA2 CND 45 CND H51A AH51 H 0 0 N N N 5.305 -12.582 -28.687 3.796 1.545 -2.235 H51A CND 46 CND H52A AH52 H 0 0 N N N 4.133 -12.293 -30.014 2.941 3.047 -1.811 H52A CND 47 CND H4B AH4* H 0 1 N N N 4.703 -14.851 -30.481 3.493 2.613 0.610 H4B CND 48 CND H3B AH3* H 0 1 N N N 6.590 -14.413 -28.532 5.310 3.397 -1.536 H3B CND 49 CND HO3A AHO3 H 0 0 N N N 6.959 -16.168 -30.732 6.035 4.838 0.226 HO3A CND 50 CND H2B AH2* H 0 1 N N N 8.061 -12.838 -29.927 6.920 1.744 -1.087 H2B CND 51 CND HO2A AHO2 H 0 0 N N N 9.314 -14.740 -31.125 7.892 3.674 0.004 HO2A CND 52 CND H1B AH1* H 0 1 N N N 7.262 -14.653 -32.264 5.827 1.483 1.771 H1B CND 53 CND H8A AH8 H 0 1 N N N 8.536 -11.303 -31.082 5.738 -1.215 -0.913 H8A CND 54 CND H61A AH61 H 0 0 N N N 10.278 -9.655 -35.071 9.328 -4.024 0.689 H61A CND 55 CND H62A AH62 H 0 0 N N N 10.117 -10.270 -36.726 10.509 -3.921 1.879 H62A CND 56 CND H2A AH2 H 0 1 N N N 7.857 -14.063 -36.824 9.903 0.117 3.911 H2A CND 57 CND H51N NH51 H 0 0 N N N -0.191 -12.425 -29.965 -4.175 -1.579 -2.146 H51N CND 58 CND H52N NH52 H 0 0 N N N 1.294 -11.517 -29.377 -3.319 -3.061 -1.657 H52N CND 59 CND H4D NH4* H 0 1 N N N -0.068 -10.249 -30.924 -3.879 -2.545 0.744 H4D CND 60 CND H3D NH3* H 0 1 N N N 0.927 -9.307 -28.434 -6.125 -2.790 -1.337 H3D CND 61 CND HO3N NHO3 H 0 0 N N N 0.549 -7.299 -29.512 -6.252 -4.925 -0.275 HO3N CND 62 CND H2D NH2* H 0 1 N N N -1.277 -9.314 -27.185 -7.708 -2.315 0.333 H2D CND 63 CND HO2N NHO2 H 0 0 N N N -0.844 -7.420 -26.757 -7.015 -4.169 1.706 HO2N CND 64 CND H1D NH1* H 0 1 N N N -2.259 -8.172 -29.725 -5.822 -1.020 2.148 H1D CND 65 CND H2N NH2 H 0 1 N N N -4.445 -8.984 -30.582 -7.727 0.231 2.899 H2N CND 66 CND H71N NH71 H 0 0 N N N -7.480 -8.425 -31.899 -10.654 3.418 1.464 H71N CND 67 CND H72N NH72 H 0 0 N N N -5.824 -8.713 -31.327 -11.065 3.526 3.089 H72N CND 68 CND H4N NH4 H 0 1 N N N -7.094 -9.521 -27.299 -9.707 2.739 0.032 H4N CND 69 CND H5N NH5 H 0 1 N N N -5.172 -9.908 -25.857 -8.393 1.735 -1.602 H5N CND 70 CND H6N NH6 H 0 1 N N N -2.860 -9.814 -26.684 -6.790 0.088 -1.262 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 1.03 ;InChI=1S/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 ; CND InChIKey InChI 1.03 UINNILASBHZOTM-KMXXXSRASA-N CND SMILES_CANONICAL CACTVS 3.385 "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 3.385 "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" 1.7.5 "c1c(c[nH+]cc1C(=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" CND SMILES "OpenEye OEToolkits" 1.7.5 "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" # 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 CND "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CND "Create component" 1999-07-08 RCSB CND "Modify descriptor" 2011-06-04 RCSB CND "Modify descriptor" 2012-01-05 RCSB CND "Modify coordinates" 2012-01-05 RCSB #