data_O2T # _chem_comp.id O2T _chem_comp.name "[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[1,1,2-tris(oxidanyl)-2-oxidanylidene-ethyl]-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N4 O11 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-24 _chem_comp.pdbx_modified_date 2015-12-24 _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 514.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O2T _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 5EXD _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 O2T C1 C1 C 0 1 N N N 25.135 97.513 24.215 -3.724 -0.402 1.590 C1 O2T 1 O2T C3 C2 C 0 1 Y N N 23.638 97.714 24.032 -3.922 -1.540 0.623 C3 O2T 2 O2T C4 C3 C 0 1 Y N N 22.809 97.611 25.141 -4.823 -1.435 -0.419 C4 O2T 3 O2T N5 N1 N 0 1 Y N N 21.491 97.776 25.006 -4.970 -2.457 -1.251 N5 O2T 4 O2T C6 C4 C 0 1 Y N N 20.944 98.041 23.803 -4.273 -3.564 -1.098 C6 O2T 5 O2T N7 N2 N 0 1 Y N N 21.723 98.140 22.706 -3.404 -3.708 -0.118 N7 O2T 6 O2T C8 C5 C 0 1 Y N N 23.058 97.977 22.798 -3.195 -2.726 0.754 C8 O2T 7 O2T N9 N3 N 0 1 N N N 23.877 98.098 21.566 -2.280 -2.880 1.783 N9 O2T 8 O2T C10 C6 C 0 1 N N N 19.455 98.222 23.686 -4.476 -4.698 -2.069 C10 O2T 9 O2T N11 N4 N 1 1 Y N N 25.711 96.519 23.274 -2.656 0.474 1.102 N11 O2T 10 O2T C12 C7 C 0 1 Y N N 26.600 96.881 22.318 -2.889 1.399 0.234 C12 O2T 11 O2T S13 S1 S 0 1 Y N N 27.117 95.471 21.345 -1.448 2.248 -0.124 S13 O2T 12 O2T C14 C8 C 0 1 Y N N 26.038 94.406 22.356 -0.557 1.227 1.002 C14 O2T 13 O2T C15 C9 C 0 1 Y N N 25.392 95.133 23.305 -1.417 0.354 1.535 C15 O2T 14 O2T C19 C10 C 0 1 N N N 25.943 92.937 22.074 0.915 1.321 1.310 C19 O2T 15 O2T C20 C11 C 0 1 N N N 27.071 92.157 22.728 1.696 0.424 0.348 C20 O2T 16 O2T O21 O1 O 0 1 N N N 26.664 90.805 22.965 3.092 0.513 0.640 O21 O2T 17 O2T P22 P1 P 0 1 N N N 25.992 89.825 21.869 4.213 -0.302 -0.180 P22 O2T 18 O2T O23 O2 O 0 1 N N N 26.871 90.075 20.540 5.675 0.137 0.330 O23 O2T 19 O2T P24 P2 P 0 1 N N N 28.413 89.637 20.372 7.155 0.040 -0.298 P24 O2T 20 O2T O25 O3 O 0 1 N N N 26.203 88.402 22.325 4.012 -1.881 0.062 O25 O2T 21 O2T O27 O4 O 0 1 N N N 24.576 90.273 21.591 4.083 -0.003 -1.623 O27 O2T 22 O2T O28 O5 O 0 1 N N N 28.460 88.187 20.780 8.247 0.166 0.878 O28 O2T 23 O2T O29 O6 O 0 1 N N N 28.651 89.868 18.903 7.322 -1.320 -1.013 O29 O2T 24 O2T O30 O7 O -1 1 N N N 29.205 90.551 21.272 7.359 1.185 -1.315 O30 O2T 25 O2T C2 C12 C 0 1 N N N 24.430 94.598 24.323 -1.006 -0.678 2.553 C2 O2T 26 O2T C16 C13 C 0 1 N N N 27.179 98.258 21.990 -4.235 1.690 -0.377 C16 O2T 27 O2T O17 O8 O 0 1 N N N 28.047 97.937 20.898 -4.442 0.836 -1.505 O17 O2T 28 O2T O18 O9 O 0 1 N N N 26.032 99.009 21.625 -5.259 1.454 0.592 O18 O2T 29 O2T C5 C14 C 0 1 N N N 28.125 98.851 23.116 -4.286 3.129 -0.821 C5 O2T 30 O2T O6 O10 O 0 1 N N N 27.641 99.745 23.894 -4.017 4.111 0.054 O6 O2T 31 O2T O7 O11 O 0 1 N N N 29.310 98.366 23.148 -4.567 3.400 -1.964 O7 O2T 32 O2T H1 H1 H 0 1 N N N 25.318 97.168 25.243 -4.650 0.167 1.676 H1 O2T 33 O2T H2 H2 H 0 1 N N N 25.639 98.478 24.056 -3.450 -0.799 2.568 H2 O2T 34 O2T H3 H3 H 0 1 N N N 23.230 97.398 26.112 -5.400 -0.533 -0.553 H3 O2T 35 O2T H4 H4 H 0 1 N N N 23.282 98.297 20.788 -1.584 -3.552 1.715 H4 O2T 36 O2T H5 H5 H 0 1 N N N 24.539 98.839 21.677 -2.336 -2.316 2.570 H5 O2T 37 O2T H6 H6 H 0 1 N N N 19.191 98.426 22.638 -3.785 -4.589 -2.905 H6 O2T 38 O2T H7 H7 H 0 1 N N N 18.947 97.305 24.020 -4.289 -5.646 -1.565 H7 O2T 39 O2T H8 H8 H 0 1 N N N 19.138 99.067 24.315 -5.501 -4.679 -2.441 H8 O2T 40 O2T H9 H9 H 0 1 N N N 24.983 92.563 22.459 1.245 2.353 1.193 H9 O2T 41 O2T H10 H10 H 0 1 N N N 25.988 92.781 20.986 1.094 0.997 2.335 H10 O2T 42 O2T H11 H11 H 0 1 N N N 27.948 92.161 22.064 1.365 -0.609 0.465 H11 O2T 43 O2T H12 H12 H 0 1 N N N 27.333 92.631 23.686 1.517 0.748 -0.677 H12 O2T 44 O2T H13 H13 H 0 1 N N N 25.365 87.958 22.377 4.084 -2.149 0.988 H13 O2T 45 O2T H14 H14 H 0 1 N N N 28.637 87.649 20.018 9.162 0.115 0.572 H14 O2T 46 O2T H16 H16 H 0 1 N N N 24.980 94.303 25.229 -0.691 -1.588 2.042 H16 O2T 47 O2T H17 H17 H 0 1 N N N 23.695 95.376 24.577 -0.179 -0.291 3.149 H17 O2T 48 O2T H18 H18 H 0 1 N N N 23.908 93.722 23.910 -1.850 -0.902 3.206 H18 O2T 49 O2T H19 H19 H 0 1 N N N 28.948 97.938 21.198 -3.782 0.943 -2.204 H19 O2T 50 O2T H20 H20 H 0 1 N N N 25.507 99.183 22.398 -5.228 2.054 1.350 H20 O2T 51 O2T H21 H21 H 0 1 N N N 28.303 100.011 24.522 -4.062 5.019 -0.277 H21 O2T 52 # 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 O2T O29 P24 DOUB N N 1 O2T P24 O23 SING N N 2 O2T P24 O28 SING N N 3 O2T P24 O30 SING N N 4 O2T O23 P22 SING N N 5 O2T O17 C16 SING N N 6 O2T S13 C12 SING Y N 7 O2T S13 C14 SING Y N 8 O2T N9 C8 SING N N 9 O2T O27 P22 DOUB N N 10 O2T O18 C16 SING N N 11 O2T P22 O25 SING N N 12 O2T P22 O21 SING N N 13 O2T C16 C12 SING N N 14 O2T C16 C5 SING N N 15 O2T C19 C14 SING N N 16 O2T C19 C20 SING N N 17 O2T C12 N11 DOUB Y N 18 O2T C14 C15 DOUB Y N 19 O2T N7 C8 DOUB Y N 20 O2T N7 C6 SING Y N 21 O2T C20 O21 SING N N 22 O2T C8 C3 SING Y N 23 O2T C5 O7 DOUB N N 24 O2T C5 O6 SING N N 25 O2T N11 C15 SING Y N 26 O2T N11 C1 SING N N 27 O2T C15 C2 SING N N 28 O2T C10 C6 SING N N 29 O2T C6 N5 DOUB Y N 30 O2T C3 C1 SING N N 31 O2T C3 C4 DOUB Y N 32 O2T N5 C4 SING Y N 33 O2T C1 H1 SING N N 34 O2T C1 H2 SING N N 35 O2T C4 H3 SING N N 36 O2T N9 H4 SING N N 37 O2T N9 H5 SING N N 38 O2T C10 H6 SING N N 39 O2T C10 H7 SING N N 40 O2T C10 H8 SING N N 41 O2T C19 H9 SING N N 42 O2T C19 H10 SING N N 43 O2T C20 H11 SING N N 44 O2T C20 H12 SING N N 45 O2T O25 H13 SING N N 46 O2T O28 H14 SING N N 47 O2T C2 H16 SING N N 48 O2T C2 H17 SING N N 49 O2T C2 H18 SING N N 50 O2T O17 H19 SING N N 51 O2T O18 H20 SING N N 52 O2T O6 H21 SING N N 53 # 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 O2T InChI InChI 1.03 "InChI=1S/C14H20N4O11P2S/c1-7-10(3-4-28-31(26,27)29-30(23,24)25)32-12(14(21,22)13(19)20)18(7)6-9-5-16-8(2)17-11(9)15/h5,21-22H,3-4,6H2,1-2H3,(H5-,15,16,17,19,20,23,24,25,26,27)" O2T InChIKey InChI 1.03 DVVUFOVKVOOQQB-UHFFFAOYSA-N O2T SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)([O-])=O)sc2C(O)(O)C(O)=O)c(N)n1" O2T SMILES CACTVS 3.385 "Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)([O-])=O)sc2C(O)(O)C(O)=O)c(N)n1" O2T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C(=O)O)(O)O)CCOP(=O)(O)OP(=O)(O)[O-]" O2T SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C(=O)O)(O)O)CCOP(=O)(O)OP(=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 O2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[1,1,2-tris(oxidanyl)-2-oxidanylidene-ethyl]-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-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 O2T "Create component" 2015-11-24 RCSB O2T "Initial release" 2015-12-29 RCSB #