data_RSE # _chem_comp.id RSE _chem_comp.name "[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(selanyl)phosphoryl] hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N5 O13 P3 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-10-28 _chem_comp.pdbx_modified_date 2017-11-24 _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 615.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RSE _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 5M7X _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 RSE OC2 O1 O 0 1 N N N -72.403 -64.979 21.999 -2.738 -2.949 0.219 OC2 RSE 1 RSE PC P1 P 0 1 N N N -73.732 -64.439 21.514 -2.074 -1.512 0.512 PC RSE 2 RSE OC1 O2 O 0 1 N N N -73.989 -64.306 20.036 -2.001 -1.291 1.973 OC1 RSE 3 RSE OBC O3 O 0 1 N N N -74.039 -63.078 22.310 -2.972 -0.359 -0.162 OBC RSE 4 RSE PB P2 P 0 1 N N R -73.865 -61.593 21.728 -4.333 0.389 0.262 PB RSE 5 RSE OB O4 O 0 1 N N N -74.628 -61.446 20.479 -4.135 1.078 1.557 OB RSE 6 RSE SEB SE1 SE 0 0 N N N -71.864 -61.064 21.406 -6.003 -1.135 0.463 SEB RSE 7 RSE OAB O5 O 0 1 N N N -74.548 -60.665 22.846 -4.726 1.470 -0.866 OAB RSE 8 RSE PA P3 P 0 1 N N N -74.421 -60.792 24.447 -5.937 2.516 -1.039 PA RSE 9 RSE OA2 O6 O 0 1 N N N -75.836 -61.139 24.857 -7.274 1.724 -1.461 OA2 RSE 10 RSE OA1 O7 O 0 1 N N N -73.419 -61.887 24.728 -6.165 3.222 0.241 OA1 RSE 11 RSE OA3 O8 O 0 1 N N N -73.951 -59.316 24.885 -5.563 3.586 -2.183 OA3 RSE 12 RSE "O5'" O9 O 0 1 N N N -74.872 -65.355 22.177 -0.590 -1.470 -0.112 "O5'" RSE 13 RSE "C5'" C1 C 0 1 N N N -76.235 -64.989 22.013 0.475 -2.301 0.355 "C5'" RSE 14 RSE "C4'" C2 C 0 1 N N R -77.045 -66.258 22.195 1.742 -2.007 -0.451 "C4'" RSE 15 RSE "C3'" C3 C 0 1 N N R -76.821 -66.910 23.539 2.872 -2.981 -0.049 "C3'" RSE 16 RSE "O3'" O10 O 0 1 N N N -77.682 -66.313 24.504 2.962 -4.057 -0.985 "O3'" RSE 17 RSE "C2'" C4 C 0 1 N N R -77.218 -68.332 23.248 4.149 -2.113 -0.098 "C2'" RSE 18 RSE "O2'" O11 O 0 1 N N N -78.643 -68.427 23.277 5.068 -2.627 -1.065 "O2'" RSE 19 RSE CM2 C5 C 0 1 N N N -79.098 -69.785 23.253 6.007 -3.563 -0.534 CM2 RSE 20 RSE "C1'" C6 C 0 1 N N R -76.706 -68.523 21.833 3.640 -0.718 -0.523 "C1'" RSE 21 RSE "O4'" O12 O 0 1 N N N -76.600 -67.222 21.259 2.251 -0.696 -0.126 "O4'" RSE 22 RSE N9 N1 N 0 1 Y N N -75.356 -69.108 21.929 4.387 0.332 0.175 N9 RSE 23 RSE C4 C7 C 0 1 Y N N -75.158 -70.409 22.198 5.587 0.864 -0.212 C4 RSE 24 RSE N3 N2 N 0 1 N N N -76.023 -71.421 22.387 6.415 0.649 -1.240 N3 RSE 25 RSE C2 C8 C 0 1 N N N -75.543 -72.661 22.631 7.535 1.326 -1.365 C2 RSE 26 RSE N2 N3 N 0 1 N N N -76.403 -73.671 22.830 8.353 1.070 -2.436 N2 RSE 27 RSE N1 N4 N 0 1 N N N -74.204 -72.890 22.679 7.906 2.276 -0.460 N1 RSE 28 RSE C6 C9 C 0 1 N N N -73.315 -71.889 22.482 7.120 2.549 0.604 C6 RSE 29 RSE O6 O13 O 0 1 N N N -71.996 -72.170 22.553 7.443 3.397 1.419 O6 RSE 30 RSE C5 C10 C 0 1 Y N N -73.809 -70.611 22.252 5.912 1.827 0.751 C5 RSE 31 RSE N7 N5 N 1 1 Y N N -73.176 -69.442 22.017 4.911 1.836 1.665 N7 RSE 32 RSE CM7 C11 C 0 1 N N N -71.718 -69.156 21.970 4.851 2.701 2.846 CM7 RSE 33 RSE C8 C12 C 0 1 Y N N -74.149 -68.497 21.838 4.010 0.962 1.325 C8 RSE 34 RSE H1 H1 H 0 1 N N N -71.852 -65.183 21.252 -2.817 -3.162 -0.721 H1 RSE 35 RSE H2 H2 H 0 1 N N N -71.114 -61.213 22.650 -6.042 -1.727 -0.980 H2 RSE 36 RSE H3 H3 H 0 1 N N N -75.853 -62.012 25.232 -7.196 1.237 -2.293 H3 RSE 37 RSE H4 H4 H 0 1 N N N -73.083 -59.360 25.268 -6.249 4.248 -2.341 H4 RSE 38 RSE H5 H5 H 0 1 N N N -76.522 -64.243 22.769 0.659 -2.097 1.410 H5 RSE 39 RSE H6 H6 H 0 1 N N N -76.399 -64.574 21.008 0.199 -3.348 0.230 H6 RSE 40 RSE H7 H7 H 0 1 N N N -78.114 -66.038 22.061 1.537 -2.083 -1.519 H7 RSE 41 RSE H8 H8 H 0 1 N N N -75.763 -66.849 23.832 2.706 -3.364 0.957 H8 RSE 42 RSE H9 H9 H 0 1 N N N -77.542 -66.722 25.350 2.163 -4.599 -1.040 H9 RSE 43 RSE H10 H10 H 0 1 N N N -76.734 -69.033 23.944 4.618 -2.068 0.886 H10 RSE 44 RSE H11 H11 H 0 1 N N N -80.198 -69.804 23.277 6.668 -3.906 -1.330 H11 RSE 45 RSE H12 H12 H 0 1 N N N -78.743 -70.274 22.334 6.598 -3.083 0.246 H12 RSE 46 RSE H13 H13 H 0 1 N N N -78.703 -70.319 24.130 5.473 -4.415 -0.113 H13 RSE 47 RSE H14 H14 H 0 1 N N N -77.383 -69.173 21.260 3.730 -0.594 -1.602 H14 RSE 48 RSE H15 H15 H 0 1 N N N -77.388 -73.503 22.797 8.102 0.397 -3.088 H15 RSE 49 RSE H16 H16 H 0 1 N N N -76.059 -74.592 23.011 9.182 1.562 -2.541 H16 RSE 50 RSE H17 H17 H 0 1 N N N -73.870 -73.814 22.863 8.738 2.759 -0.582 H17 RSE 51 RSE H18 H18 H 0 1 N N N -71.156 -70.085 22.144 4.342 3.630 2.590 H18 RSE 52 RSE H19 H19 H 0 1 N N N -71.456 -68.749 20.982 4.303 2.193 3.640 H19 RSE 53 RSE H20 H20 H 0 1 N N N -71.463 -68.422 22.748 5.862 2.923 3.186 H20 RSE 54 RSE H21 H21 H 0 1 N N N -73.984 -67.445 21.656 3.101 0.762 1.874 H21 RSE 55 # 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 RSE OC1 PC DOUB N N 1 RSE OB PB DOUB N N 2 RSE "O4'" "C1'" SING N N 3 RSE "O4'" "C4'" SING N N 4 RSE SEB PB SING N N 5 RSE PC OC2 SING N N 6 RSE PC "O5'" SING N N 7 RSE PC OBC SING N N 8 RSE PB OBC SING N N 9 RSE PB OAB SING N N 10 RSE "C1'" N9 SING N N 11 RSE "C1'" "C2'" SING N N 12 RSE C8 N9 SING Y N 13 RSE C8 N7 DOUB Y N 14 RSE N9 C4 SING Y N 15 RSE CM7 N7 SING N N 16 RSE "C5'" "O5'" SING N N 17 RSE "C5'" "C4'" SING N N 18 RSE N7 C5 SING Y N 19 RSE "C4'" "C3'" SING N N 20 RSE C4 C5 DOUB Y N 21 RSE C4 N3 SING N N 22 RSE C5 C6 SING N N 23 RSE N3 C2 DOUB N N 24 RSE C6 O6 DOUB N N 25 RSE C6 N1 SING N N 26 RSE C2 N1 SING N N 27 RSE C2 N2 SING N N 28 RSE OAB PA SING N N 29 RSE "C2'" "O2'" SING N N 30 RSE "C2'" "C3'" SING N N 31 RSE CM2 "O2'" SING N N 32 RSE "C3'" "O3'" SING N N 33 RSE PA OA1 DOUB N N 34 RSE PA OA2 SING N N 35 RSE PA OA3 SING N N 36 RSE OC2 H1 SING N N 37 RSE SEB H2 SING N N 38 RSE OA2 H3 SING N N 39 RSE OA3 H4 SING N N 40 RSE "C5'" H5 SING N N 41 RSE "C5'" H6 SING N N 42 RSE "C4'" H7 SING N N 43 RSE "C3'" H8 SING N N 44 RSE "O3'" H9 SING N N 45 RSE "C2'" H10 SING N N 46 RSE CM2 H11 SING N N 47 RSE CM2 H12 SING N N 48 RSE CM2 H13 SING N N 49 RSE "C1'" H14 SING N N 50 RSE N2 H15 SING N N 51 RSE N2 H16 SING N N 52 RSE N1 H17 SING N N 53 RSE CM7 H18 SING N N 54 RSE CM7 H19 SING N N 55 RSE CM7 H20 SING N N 56 RSE C8 H21 SING N N 57 # 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 RSE InChI InChI 1.03 "InChI=1S/C12H20N5O13P3Se/c1-16-4-17(9-6(16)10(19)15-12(13)14-9)11-8(26-2)7(18)5(28-11)3-27-32(23,24)30-33(25,34)29-31(20,21)22/h4-5,7-8,11,18H,3H2,1-2H3,(H6-,13,14,15,19,20,21,22,23,24,25,34)/p+1/t5-,7-,8-,11-,33-/m1/s1" RSE InChIKey InChI 1.03 FCPLZYTYUZTIIR-ZRDSBRMSSA-O RSE SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@@]([SeH])(=O)O[P](O)(O)=O)O[C@H]1n2c[n+](C)c3C(=O)NC(=Nc23)N" RSE SMILES CACTVS 3.385 "CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P]([SeH])(=O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3C(=O)NC(=Nc23)N" RSE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[P@@](=O)(OP(=O)(O)O)[SeH])O)OC" RSE SMILES "OpenEye OEToolkits" 2.0.6 "C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(OP(=O)(O)O)[SeH])O)OC" # 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 RSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(selanyl)phosphoryl] 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 RSE "Create component" 2016-10-28 EBI RSE "Initial release" 2017-11-29 RCSB #