data_SAE # _chem_comp.id SAE _chem_comp.name "SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 N7 O14 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 716.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SAE _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 1B3O _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 SAE PA AP P 0 1 N N S -17.240 29.343 0.208 0.264 1.414 -1.567 PA SAE 1 SAE O1A AO1 O 0 1 N N N -16.989 29.886 1.561 -0.949 2.111 -2.049 O1A SAE 2 SAE O2A AO2 O 0 1 N N N -16.867 30.141 -0.982 1.329 2.498 -1.036 O2A SAE 3 SAE O5B AO5* O 0 1 N N N -18.786 28.930 0.111 0.913 0.570 -2.774 O5B SAE 4 SAE C5B AC5* C 0 1 N N N -19.287 28.193 -1.021 1.240 1.506 -3.804 C5B SAE 5 SAE C4B AC4* C 0 1 N N R -20.788 28.061 -0.876 1.864 0.764 -4.987 C4B SAE 6 SAE O4B AO4* O 0 1 N N N -21.005 29.513 -0.752 0.920 -0.174 -5.529 O4B SAE 7 SAE C3B AC3* C 0 1 N N S -21.270 27.542 -2.205 2.214 1.764 -6.107 C3B SAE 8 SAE O3B AO3* O 0 1 N N N -22.254 26.492 -2.006 3.615 1.743 -6.386 O3B SAE 9 SAE C2B AC2* C 0 1 N N R -21.543 28.874 -2.963 1.409 1.254 -7.331 C2B SAE 10 SAE O2B AO2* O 0 1 N N N -22.440 28.847 -4.090 2.187 1.346 -8.526 O2B SAE 11 SAE C1B AC1* C 0 1 N N R -21.962 29.824 -1.821 1.146 -0.225 -6.954 C1B SAE 12 SAE N9A AN9 N 0 1 Y N N -22.012 31.279 -2.239 -0.040 -0.735 -7.646 N9A SAE 13 SAE C8A AC8 C 0 1 Y N N -20.946 32.127 -2.332 -1.331 -0.615 -7.227 C8A SAE 14 SAE N7A AN7 N 0 1 Y N N -21.328 33.372 -2.691 -2.131 -1.182 -8.084 N7A SAE 15 SAE C5A AC5 C 0 1 Y N N -22.668 33.289 -2.775 -1.405 -1.700 -9.104 C5A SAE 16 SAE C6A AC6 C 0 1 Y N N -23.576 34.337 -3.081 -1.714 -2.405 -10.279 C6A SAE 17 SAE N6A AN6 N 0 1 N N N -23.212 35.602 -3.245 -3.026 -2.709 -10.597 N6A SAE 18 SAE N1A AN1 N 0 1 Y N N -24.892 33.979 -3.225 -0.718 -2.771 -11.079 N1A SAE 19 SAE C2A AC2 C 0 1 Y N N -25.345 32.718 -3.031 0.536 -2.484 -10.784 C2A SAE 20 SAE N3A AN3 N 0 1 Y N N -24.468 31.732 -2.718 0.873 -1.826 -9.695 N3A SAE 21 SAE C4A AC4 C 0 1 Y N N -23.126 31.978 -2.566 -0.055 -1.414 -8.838 C4A SAE 22 SAE O3 O3 O 0 1 N N N -16.587 27.883 0.088 -0.130 0.417 -0.366 O3 SAE 23 SAE PN NP P 0 1 N N R -17.061 26.395 0.468 -0.770 1.324 0.800 PN SAE 24 SAE O1N NO1 O 0 1 N N N -17.279 25.705 -0.839 -1.967 2.022 0.281 O1N SAE 25 SAE O2N NO2 O 0 1 N N N -18.217 26.481 1.392 0.313 2.410 1.291 O2N SAE 26 SAE O5D NO5* O 0 1 N N N -15.784 25.977 1.376 -1.189 0.386 2.039 O5D SAE 27 SAE C5D NC5* C 0 1 N N N -15.730 26.520 2.726 -1.747 1.245 3.036 C5D SAE 28 SAE C4D NC4* C 0 1 N N R -14.432 27.182 3.205 -2.169 0.412 4.248 C4D SAE 29 SAE O4D NO4* O 0 1 N N N -13.460 26.170 3.493 -1.023 -0.250 4.826 O4D SAE 30 SAE C3D NC3* C 0 1 N N S -13.820 28.050 2.127 -2.704 1.326 5.372 C3D SAE 31 SAE O3D NO3* O 0 1 N N N -14.326 29.390 2.184 -4.133 1.362 5.351 O3D SAE 32 SAE C2D NC2* C 0 1 N N R -12.377 28.085 2.585 -2.197 0.660 6.673 C2D SAE 33 SAE O2D NO2* O 0 1 N N N -12.205 29.114 3.574 -3.298 0.266 7.496 O2D SAE 34 SAE C1D NC1* C 0 1 N N R -12.166 26.692 3.174 -1.413 -0.575 6.178 C1D SAE 35 SAE C2N NC2 C 0 1 Y N N -11.582 25.626 2.276 -0.195 -0.801 7.036 C2N SAE 36 SAE N3N NN3 N 0 1 Y N N -10.778 25.948 1.277 0.182 -1.838 7.753 N3N SAE 37 SAE C4N NC4 C 0 1 Y N N -10.436 24.840 0.631 1.292 -1.951 8.496 C4N SAE 38 SAE C5N NC5 C 0 1 Y N N -10.935 23.686 1.111 2.247 -0.975 8.623 C5N SAE 39 SAE SE1N NSE1 SE 0 0 Y N N -11.946 23.948 2.468 1.366 0.372 7.443 SE1N SAE 40 SAE C6N NC6 C 0 1 N N N -9.524 24.942 -0.591 1.503 -3.219 9.225 C6N SAE 41 SAE O6N NO6 O 0 1 N N N -9.594 24.136 -1.515 0.683 -4.112 9.142 O6N SAE 42 SAE N6N NN6 N 0 1 N N N -8.667 25.945 -0.579 2.606 -3.384 9.983 N6N SAE 43 SAE HOA2 2HOA H 0 0 N N N -17.028 29.792 -1.850 2.103 2.004 -0.733 HOA2 SAE 44 SAE H51A AH51 H 0 0 N N N -18.988 28.646 -1.994 0.334 2.016 -4.132 H51A SAE 45 SAE H52A AH52 H 0 0 N N N -18.780 27.208 -1.150 1.950 2.237 -3.418 H52A SAE 46 SAE H4B AH4* H 0 1 N N N -21.249 27.420 -0.088 2.764 0.241 -4.664 H4B SAE 47 SAE H3B AH3* H 0 1 N N N -20.604 26.945 -2.870 1.895 2.770 -5.832 H3B SAE 48 SAE HO3A AHO3 H 0 0 N N N -22.558 26.164 -2.844 3.760 2.341 -7.131 HO3A SAE 49 SAE H2B AH2* H 0 1 N N N -20.636 29.200 -3.523 0.471 1.801 -7.437 H2B SAE 50 SAE HO2A AHO2 H 0 0 N N N -22.606 29.659 -4.552 2.315 2.287 -8.705 HO2A SAE 51 SAE H1B AH1* H 0 1 N N N -23.012 29.666 -1.481 2.016 -0.840 -7.183 H1B SAE 52 SAE H8A AH8 H 0 1 N N N -19.898 31.839 -2.139 -1.645 -0.122 -6.319 H8A SAE 53 SAE H61A AH61 H 0 0 N N N -23.864 36.354 -3.464 -3.228 -3.196 -11.411 H61A SAE 54 SAE H62A AH62 H 0 0 N N N -22.484 35.615 -3.959 -3.745 -2.436 -10.005 H62A SAE 55 SAE H2A AH2 H 0 1 N N N -26.421 32.495 -3.127 1.314 -2.801 -11.462 H2A SAE 56 SAE HON2 2HON H 0 0 N N N -18.497 25.601 1.616 1.075 1.914 1.620 HON2 SAE 57 SAE H51N NH51 H 0 0 N N N -16.571 27.239 2.858 -2.617 1.758 2.628 H51N SAE 58 SAE H52N NH52 H 0 0 N N N -16.013 25.719 3.448 -1.002 1.979 3.342 H52N SAE 59 SAE H4D NH4* H 0 1 N N N -14.689 27.795 4.099 -2.925 -0.318 3.961 H4D SAE 60 SAE H3D NH3* H 0 1 N N N -14.011 27.673 1.094 -2.296 2.332 5.273 H3D SAE 61 SAE HO3N NHO3 H 0 0 N N N -13.941 29.934 1.507 -4.408 1.946 6.071 HO3N SAE 62 SAE H2D NH2* H 0 1 N N N -11.646 28.315 1.774 -1.538 1.336 7.217 H2D SAE 63 SAE HO2N NHO2 H 0 0 N N N -11.299 29.136 3.861 -2.922 -0.140 8.288 HO2N SAE 64 SAE H1D NH1* H 0 1 N N N -11.444 26.865 4.006 -2.052 -1.458 6.187 H1D SAE 65 SAE HN5 HN5 H 0 1 N N N -10.610 22.789 0.555 3.173 -0.946 9.180 HN5 SAE 66 SAE H61N NH61 H 0 0 N N N -8.608 26.614 0.188 2.745 -4.216 10.462 H61N SAE 67 SAE H62N NH62 H 0 0 N N N -8.058 26.013 -1.394 3.262 -2.673 10.046 H62N SAE 68 # 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 SAE PA O1A DOUB N N 1 SAE PA O2A SING N N 2 SAE PA O5B SING N N 3 SAE PA O3 SING N N 4 SAE O2A HOA2 SING N N 5 SAE O5B C5B SING N N 6 SAE C5B C4B SING N N 7 SAE C5B H51A SING N N 8 SAE C5B H52A SING N N 9 SAE C4B O4B SING N N 10 SAE C4B C3B SING N N 11 SAE C4B H4B SING N N 12 SAE O4B C1B SING N N 13 SAE C3B O3B SING N N 14 SAE C3B C2B SING N N 15 SAE C3B H3B SING N N 16 SAE O3B HO3A SING N N 17 SAE C2B O2B SING N N 18 SAE C2B C1B SING N N 19 SAE C2B H2B SING N N 20 SAE O2B HO2A SING N N 21 SAE C1B N9A SING N N 22 SAE C1B H1B SING N N 23 SAE N9A C8A SING Y N 24 SAE N9A C4A SING Y N 25 SAE C8A N7A DOUB Y N 26 SAE C8A H8A SING N N 27 SAE N7A C5A SING Y N 28 SAE C5A C6A SING Y N 29 SAE C5A C4A DOUB Y N 30 SAE C6A N6A SING N N 31 SAE C6A N1A DOUB Y N 32 SAE N6A H61A SING N N 33 SAE N6A H62A SING N N 34 SAE N1A C2A SING Y N 35 SAE C2A N3A DOUB Y N 36 SAE C2A H2A SING N N 37 SAE N3A C4A SING Y N 38 SAE O3 PN SING N N 39 SAE PN O1N DOUB N N 40 SAE PN O2N SING N N 41 SAE PN O5D SING N N 42 SAE O2N HON2 SING N N 43 SAE O5D C5D SING N N 44 SAE C5D C4D SING N N 45 SAE C5D H51N SING N N 46 SAE C5D H52N SING N N 47 SAE C4D O4D SING N N 48 SAE C4D C3D SING N N 49 SAE C4D H4D SING N N 50 SAE O4D C1D SING N N 51 SAE C3D O3D SING N N 52 SAE C3D C2D SING N N 53 SAE C3D H3D SING N N 54 SAE O3D HO3N SING N N 55 SAE C2D O2D SING N N 56 SAE C2D C1D SING N N 57 SAE C2D H2D SING N N 58 SAE O2D HO2N SING N N 59 SAE C1D C2N SING N N 60 SAE C1D H1D SING N N 61 SAE C2N N3N DOUB Y N 62 SAE C2N SE1N SING Y N 63 SAE N3N C4N SING Y N 64 SAE C4N C5N DOUB Y N 65 SAE C4N C6N SING N N 66 SAE C5N SE1N SING Y N 67 SAE C5N HN5 SING N N 68 SAE C6N O6N DOUB N N 69 SAE C6N N6N SING N N 70 SAE N6N H61N SING N N 71 SAE N6N H62N SING N N 72 # 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 SAE SMILES ACDLabs 10.04 "O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC5OC(c4nc(c[se]4)C(=O)N)C(O)C5O" SAE SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1c[se]c(n1)[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" SAE SMILES CACTVS 3.341 "NC(=O)c1c[se]c(n1)[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" SAE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(nc([se]1)[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)C(=O)N" SAE SMILES "OpenEye OEToolkits" 1.5.0 "c1c(nc([se]1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N" SAE InChI InChI 1.03 ;InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14-,19-/m1/s1 ; SAE InChIKey InChI 1.03 SKNBJMQZTZPCPF-QZTLEVGFSA-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 SAE "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" SAE "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] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen 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 SAE "Create component" 1999-07-08 RCSB SAE "Modify descriptor" 2011-06-04 RCSB #