data_SAD # _chem_comp.id SAD _chem_comp.name "BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 N7 O13 P2 Se" _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 714.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SAD _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 1ADG _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 SAD PA AP P 0 1 N N R 13.580 7.325 27.436 0.162 1.549 -1.759 PA SAD 1 SAD O1A AO1 O 0 1 N N N 13.055 5.924 27.284 -1.110 2.124 -2.247 O1A SAD 2 SAD O2A AO2 O 0 1 N N N 14.986 7.668 27.012 1.131 2.734 -1.260 O2A SAD 3 SAD O5B AO5* O 0 1 N N N 13.292 7.734 28.978 0.877 0.739 -2.953 O5B SAD 4 SAD C5B AC5* C 0 1 N N N 13.610 6.804 30.038 1.115 1.677 -4.004 C5B SAD 5 SAD C4B AC4* C 0 1 N N R 14.996 7.119 30.622 1.797 0.967 -5.176 C4B SAD 6 SAD O4B AO4* O 0 1 N N N 15.157 6.409 31.849 0.937 -0.063 -5.690 O4B SAD 7 SAD C3B AC3* C 0 1 N N R 16.180 6.679 29.755 2.050 1.969 -6.319 C3B SAD 8 SAD O3B AO3* O 0 1 N N N 17.100 7.778 29.593 3.446 2.066 -6.608 O3B SAD 9 SAD C2B AC2* C 0 1 N N S 16.649 5.339 30.371 1.287 1.363 -7.527 C2B SAD 10 SAD O2B AO2* O 0 1 N N N 18.022 5.037 30.105 2.048 1.497 -8.729 O2B SAD 11 SAD C1B AC1* C 0 1 N N R 16.360 5.611 31.829 1.159 -0.125 -7.116 C1B SAD 12 SAD N9A AN9 N 0 1 Y N N 16.260 4.476 32.796 0.019 -0.752 -7.788 N9A SAD 13 SAD C8A AC8 C 0 1 Y N N 15.689 3.261 32.631 -1.276 -0.738 -7.363 C8A SAD 14 SAD N7A AN7 N 0 1 Y N N 15.645 2.596 33.798 -2.026 -1.393 -8.201 N7A SAD 15 SAD C5A AC5 C 0 1 Y N N 16.242 3.420 34.665 -1.262 -1.867 -9.215 C5A SAD 16 SAD C6A AC6 C 0 1 Y N N 16.259 3.240 36.047 -1.514 -2.622 -10.373 C6A SAD 17 SAD N6A AN6 N 0 1 N N N 15.850 2.127 36.656 -2.796 -3.049 -10.674 N6A SAD 18 SAD N1A AN1 N 0 1 Y N N 16.765 4.281 36.734 -0.494 -2.917 -11.172 N1A SAD 19 SAD C2A AC2 C 0 1 Y N N 17.230 5.387 36.147 0.731 -2.513 -10.892 C2A SAD 20 SAD N3A AN3 N 0 1 Y N N 17.215 5.541 34.834 1.014 -1.804 -9.819 N3A SAD 21 SAD C4A AC4 C 0 1 Y N N 16.685 4.574 34.063 0.058 -1.457 -8.965 C4A SAD 22 SAD C3 C3 C 0 1 N N N 12.676 8.539 26.470 -0.174 0.415 -0.372 C3 SAD 23 SAD PN NP P 0 1 N N S 12.143 10.049 27.299 -0.984 1.333 0.978 PN SAD 24 SAD O1N NO1 O 0 1 N N N 12.158 11.076 26.224 -2.257 1.908 0.490 O1N SAD 25 SAD O2N NO2 O 0 1 N N N 12.863 10.397 28.581 -0.016 2.518 1.478 O2N SAD 26 SAD O5D NO5* O 0 1 N N N 10.603 9.752 27.642 -1.282 0.331 2.203 O5D SAD 27 SAD C5D NC5* C 0 1 N N N 9.940 8.607 27.071 -1.914 1.106 3.225 C5D SAD 28 SAD C4D NC4* C 0 1 N N R 10.147 7.379 27.968 -2.226 0.209 4.425 C4D SAD 29 SAD O4D NO4* O 0 1 N N N 9.625 7.765 29.234 -1.007 -0.338 4.974 O4D SAD 30 SAD C3D NC3* C 0 1 N N S 9.258 6.336 27.351 -2.839 1.039 5.575 C3D SAD 31 SAD O3D NO3* O 0 1 N N N 10.073 5.457 26.546 -4.263 0.922 5.572 O3D SAD 32 SAD C2D NC2* C 0 1 N N S 8.663 5.692 28.592 -2.244 0.406 6.854 C2D SAD 33 SAD O2D NO2* O 0 1 N N N 9.517 4.676 29.132 -3.283 -0.119 7.683 O2D SAD 34 SAD C1D NC1* C 0 1 N N R 8.538 6.883 29.550 -1.340 -0.728 6.324 C1D SAD 35 SAD C2N NC2 C 0 1 Y N N 7.385 7.821 29.499 -0.092 -0.839 7.161 C2N SAD 36 SAD N3N NN3 N 0 1 Y N N 6.140 7.439 29.182 0.405 -1.844 7.851 N3N SAD 37 SAD C4N NC4 C 0 1 Y N N 5.415 8.559 29.206 1.531 -1.851 8.577 C4N SAD 38 SAD C5N NC5 C 0 1 Y N N 6.077 9.719 29.446 2.379 -0.781 8.712 C5N SAD 39 SAD SE1N NSE1 SE 0 0 Y N N 7.737 9.523 29.822 1.341 0.486 7.572 SE1N SAD 40 SAD C6N NC6 C 0 1 N N N 3.952 8.461 29.001 1.888 -3.103 9.277 C6N SAD 41 SAD O6N NO6 O 0 1 N N N 3.188 9.441 29.054 1.167 -4.077 9.186 O6N SAD 42 SAD N6N NN6 N 0 1 N N N 3.574 7.213 28.767 3.013 -3.164 10.016 N6N SAD 43 SAD HOA2 2HOA H 0 0 N N N 15.317 8.553 27.108 1.947 2.317 -0.951 HOA2 SAD 44 SAD H51A AH51 H 0 0 N N N 12.820 6.784 30.825 0.166 2.098 -4.337 H51A SAD 45 SAD H52A AH52 H 0 0 N N N 13.531 5.744 29.700 1.759 2.476 -3.639 H52A SAD 46 SAD H4B AH4* H 0 1 N N N 15.014 8.229 30.718 2.741 0.533 -4.848 H4B SAD 47 SAD H3B AH3* H 0 1 N N N 17.019 8.367 30.405 1.645 2.948 -6.065 H3B SAD 48 SAD HO3A AHO3 H 0 0 N N N 17.834 7.505 29.055 3.534 2.658 -7.367 HO3A SAD 49 SAD H2B AH2* H 0 1 N N N 18.592 5.786 30.427 0.305 1.822 -7.638 H2B SAD 50 SAD HO2A AHO2 H 0 0 N N N 18.309 4.214 30.483 2.091 2.442 -8.929 HO2A SAD 51 SAD H1B AH1* H 0 1 N N N 17.276 6.110 32.221 2.079 -0.665 -7.338 H1B SAD 52 SAD H8A AH8 H 0 1 N N N 15.310 2.865 31.673 -1.627 -0.256 -6.463 H8A SAD 53 SAD H61A AH61 H 0 0 N N N 15.494 1.370 36.108 -2.957 -3.570 -11.477 H61A SAD 54 SAD H62A AH62 H 0 0 N N N 15.898 2.053 37.656 -3.532 -2.827 -10.084 H62A SAD 55 SAD H2A AH2 H 0 1 N N N 17.640 6.201 36.767 1.531 -2.775 -11.568 H2A SAD 56 SAD H31 1H3 H 0 1 N N N 13.273 8.807 25.567 0.762 -0.008 -0.013 H31 SAD 57 SAD H32 2H3 H 0 1 N N N 11.792 8.048 25.999 -0.830 -0.386 -0.710 H32 SAD 58 SAD HON2 2HON H 0 0 N N N 12.582 11.192 29.017 0.799 2.101 1.786 HON2 SAD 59 SAD H51N NH51 H 0 0 N N N 8.860 8.804 26.875 -2.840 1.531 2.839 H51N SAD 60 SAD H52N NH52 H 0 0 N N N 10.264 8.417 26.021 -1.247 1.910 3.536 H52N SAD 61 SAD H4D NH4* H 0 1 N N N 11.196 7.016 28.069 -2.904 -0.592 4.132 H4D SAD 62 SAD H3D NH3* H 0 1 N N N 8.462 6.689 26.654 -2.542 2.084 5.491 H3D SAD 63 SAD HO3N NHO3 H 0 0 N N N 9.511 4.797 26.156 -4.588 1.458 6.308 HO3N SAD 64 SAD H2D NH2* H 0 1 N N N 9.731 4.933 30.077 -1.652 1.138 7.404 H2D SAD 65 SAD HO2N NHO2 H 0 0 N N N 9.145 4.273 29.907 -2.855 -0.499 8.462 HO2N SAD 66 SAD H1D NH1* H 0 1 N N N 8.466 6.359 30.531 -1.881 -1.675 6.323 H1D SAD 67 SAD HN5 HN5 H 0 1 N N N 5.425 10.604 29.357 3.304 -0.664 9.257 HN5 SAD 68 SAD H61N NH61 H 0 0 N N N 4.295 6.523 28.735 3.247 -3.986 10.476 H61N SAD 69 SAD H62N NH62 H 0 0 N N N 2.601 6.986 28.729 3.591 -2.388 10.086 H62N SAD 70 # 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 SAD PA O1A DOUB N N 1 SAD PA O2A SING N N 2 SAD PA O5B SING N N 3 SAD PA C3 SING N N 4 SAD O2A HOA2 SING N N 5 SAD O5B C5B SING N N 6 SAD C5B C4B SING N N 7 SAD C5B H51A SING N N 8 SAD C5B H52A SING N N 9 SAD C4B O4B SING N N 10 SAD C4B C3B SING N N 11 SAD C4B H4B SING N N 12 SAD O4B C1B SING N N 13 SAD C3B O3B SING N N 14 SAD C3B C2B SING N N 15 SAD C3B H3B SING N N 16 SAD O3B HO3A SING N N 17 SAD C2B O2B SING N N 18 SAD C2B C1B SING N N 19 SAD C2B H2B SING N N 20 SAD O2B HO2A SING N N 21 SAD C1B N9A SING N N 22 SAD C1B H1B SING N N 23 SAD N9A C8A SING Y N 24 SAD N9A C4A SING Y N 25 SAD C8A N7A DOUB Y N 26 SAD C8A H8A SING N N 27 SAD N7A C5A SING Y N 28 SAD C5A C6A SING Y N 29 SAD C5A C4A DOUB Y N 30 SAD C6A N6A SING N N 31 SAD C6A N1A DOUB Y N 32 SAD N6A H61A SING N N 33 SAD N6A H62A SING N N 34 SAD N1A C2A SING Y N 35 SAD C2A N3A DOUB Y N 36 SAD C2A H2A SING N N 37 SAD N3A C4A SING Y N 38 SAD C3 PN SING N N 39 SAD C3 H31 SING N N 40 SAD C3 H32 SING N N 41 SAD PN O1N DOUB N N 42 SAD PN O2N SING N N 43 SAD PN O5D SING N N 44 SAD O2N HON2 SING N N 45 SAD O5D C5D SING N N 46 SAD C5D C4D SING N N 47 SAD C5D H51N SING N N 48 SAD C5D H52N SING N N 49 SAD C4D O4D SING N N 50 SAD C4D C3D SING N N 51 SAD C4D H4D SING N N 52 SAD O4D C1D SING N N 53 SAD C3D O3D SING N N 54 SAD C3D C2D SING N N 55 SAD C3D H3D SING N N 56 SAD O3D HO3N SING N N 57 SAD C2D O2D SING N N 58 SAD C2D C1D SING N N 59 SAD C2D H2D SING N N 60 SAD O2D HO2N SING N N 61 SAD C1D C2N SING N N 62 SAD C1D H1D SING N N 63 SAD C2N N3N DOUB Y N 64 SAD C2N SE1N SING Y N 65 SAD N3N C4N SING Y N 66 SAD C4N C5N DOUB Y N 67 SAD C4N C6N SING N N 68 SAD C5N SE1N SING Y N 69 SAD C5N HN5 SING N N 70 SAD C6N O6N DOUB N N 71 SAD C6N N6N SING N N 72 SAD N6N H61N SING N N 73 SAD N6N H62N SING N N 74 # 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 SAD SMILES ACDLabs 10.04 "O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)OCC5OC(c4nc(c[se]4)C(=O)N)C(O)C5O" SAD SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1c[se]c(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O" SAD SMILES CACTVS 3.341 "NC(=O)c1c[se]c(n1)[CH]2O[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O" SAD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(nc([se]1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N" SAD SMILES "OpenEye OEToolkits" 1.5.0 "c1c(nc([se]1)C2C(C(C(O2)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N" SAD InChI InChI 1.03 ;InChI=1S/C20H27N7O13P2Se/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12+,13+,14+,15-,20-/m1/s1 ; SAD InChIKey InChI 1.03 BQVYVGJIUMNETO-SFUJTQNPSA-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 SAD "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl methanediylbis[hydrogen (R,S)-phosphonate] (non-preferred name)" SAD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(4-aminocarbonyl-1,3-selenazol-2-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SAD "Create component" 1999-07-08 RCSB SAD "Modify descriptor" 2011-06-04 RCSB #