data_DX # _chem_comp.id DX _chem_comp.name "[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate" _chem_comp.type "DNA linking" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H13 N4 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-19 _chem_comp.pdbx_modified_date 2018-03-02 _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 348.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DX _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 5KWC _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 DX P P1 P 0 1 N N N -20.111 20.147 2.417 4.861 -1.083 -0.285 P DX 1 DX OP1 O1 O 0 1 N N N -20.996 21.318 2.666 4.848 -1.705 1.058 OP1 DX 2 DX "O5'" O2 O 0 1 N N N -18.570 20.629 2.360 3.488 -0.274 -0.515 "O5'" DX 3 DX "C5'" C1 C 0 1 N N N -17.798 21.052 3.523 3.023 0.740 0.378 "C5'" DX 4 DX "C4'" C2 C 0 1 N N R -17.002 22.341 3.333 1.695 1.301 -0.135 "C4'" DX 5 DX "C3'" C3 C 0 1 N N S -17.641 23.488 2.542 1.216 2.459 0.768 "C3'" DX 6 DX "O3'" O3 O 0 1 N N N -17.348 24.801 3.022 1.557 3.720 0.189 "O3'" DX 7 DX "C2'" C4 C 0 1 N N N -16.934 23.488 1.208 -0.318 2.285 0.820 "C2'" DX 8 DX "C1'" C5 C 0 1 N N R -15.625 22.762 1.426 -0.585 1.042 -0.058 "C1'" DX 9 DX "O4'" O4 O 0 1 N N N -15.731 22.095 2.686 0.657 0.302 -0.040 "O4'" DX 10 DX N9 N1 N 0 1 N N N -15.401 21.688 0.475 -1.667 0.237 0.513 N9 DX 11 DX C4 C6 C 0 1 N N N -15.743 21.586 -0.859 -2.879 0.007 -0.058 C4 DX 12 DX N5 N2 N 0 1 N N N -15.278 20.341 -1.242 -3.590 -0.792 0.791 N5 DX 13 DX C7 C7 C 0 1 N N N -14.664 19.678 -0.192 -2.795 -1.051 1.896 C7 DX 14 DX C8 C8 C 0 1 N N N -14.763 20.514 0.801 -1.633 -0.429 1.726 C8 DX 15 DX N3 N3 N 0 1 N N N -16.388 22.502 -1.620 -3.417 0.405 -1.202 N3 DX 16 DX C2 C9 C 0 1 N N N -16.563 22.090 -2.865 -4.655 0.030 -1.533 C2 DX 17 DX O2 O5 O 0 1 N N N -17.183 22.873 -3.758 -5.138 0.402 -2.588 O2 DX 18 DX N1 N4 N 0 1 N N N -16.136 20.873 -3.332 -5.372 -0.759 -0.710 N1 DX 19 DX C6 C10 C 0 1 N N N -15.470 19.913 -2.574 -4.840 -1.173 0.458 C6 DX 20 DX O6 O6 O 0 1 N N N -15.119 18.838 -3.081 -5.482 -1.885 1.206 O6 DX 21 DX OP2 O7 O 0 1 N N N -20.257 18.961 3.312 6.106 -0.069 -0.395 OP2 DX 22 DX H2 H2 H 0 1 N N N -18.496 21.202 4.360 2.878 0.312 1.370 H2 DX 23 DX H3 H3 H 0 1 N N N -17.091 20.248 3.774 3.759 1.541 0.433 H3 DX 24 DX H4 H4 H 0 1 N N N -16.792 22.733 4.339 1.801 1.642 -1.165 H4 DX 25 DX H5 H5 H 0 1 N N N -18.721 23.320 2.417 1.647 2.369 1.765 H5 DX 26 DX H6 H6 H 0 1 N N N -17.749 24.924 3.875 1.280 4.483 0.715 H6 DX 27 DX H7 H7 H 0 1 N N N -16.747 24.520 0.875 -0.647 2.106 1.844 H7 DX 28 DX H8 H8 H 0 1 N N N -17.540 22.964 0.455 -0.818 3.160 0.405 H8 DX 29 DX H9 H9 H 0 1 N N N -14.789 23.477 1.419 -0.831 1.342 -1.076 H9 DX 30 DX H10 H10 H 0 1 N N N -14.210 18.698 -0.196 -3.072 -1.655 2.747 H10 DX 31 DX H11 H11 H 0 1 N N N -14.380 20.305 1.789 -0.802 -0.444 2.416 H11 DX 32 DX H13 H13 H 0 1 N N N -16.317 20.658 -4.292 -6.271 -1.028 -0.956 H13 DX 33 DX H14 H14 H 0 1 N N N -20.936 19.130 3.955 6.177 0.376 -1.250 H14 DX 34 DX OP3 O8 O 0 1 N Y N -20.411 19.666 0.934 5.003 -2.230 -1.406 OP3 DX 35 DX H1 H1 H 0 1 N N N -21.076 20.224 0.548 5.809 -2.759 -1.328 H1 DX 36 # 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 DX O2 C2 DOUB N N 1 DX N1 C2 SING N N 2 DX N1 C6 SING N N 3 DX O6 C6 DOUB N N 4 DX C2 N3 SING N N 5 DX C6 N5 SING N N 6 DX N3 C4 DOUB N N 7 DX N5 C4 SING N N 8 DX N5 C7 SING N N 9 DX C4 N9 SING N N 10 DX C7 C8 DOUB N N 11 DX N9 C8 SING N N 12 DX N9 "C1'" SING N N 13 DX "C2'" "C1'" SING N N 14 DX "C2'" "C3'" SING N N 15 DX "C1'" "O4'" SING N N 16 DX "O5'" P SING N N 17 DX "O5'" "C5'" SING N N 18 DX P OP1 DOUB N N 19 DX P OP2 SING N N 20 DX "C3'" "O3'" SING N N 21 DX "C3'" "C4'" SING N N 22 DX "O4'" "C4'" SING N N 23 DX "C4'" "C5'" SING N N 24 DX "C5'" H2 SING N N 25 DX "C5'" H3 SING N N 26 DX "C4'" H4 SING N N 27 DX "C3'" H5 SING N N 28 DX "O3'" H6 SING N N 29 DX "C2'" H7 SING N N 30 DX "C2'" H8 SING N N 31 DX "C1'" H9 SING N N 32 DX C7 H10 SING N N 33 DX C8 H11 SING N N 34 DX N1 H13 SING N N 35 DX OP2 H14 SING N N 36 DX P OP3 SING N N 37 DX OP3 H1 SING N N 38 # 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 DX InChI InChI 1.03 "InChI=1S/C10H13N4O8P/c15-5-3-7(22-6(5)4-21-23(18,19)20)13-1-2-14-9(13)11-8(16)12-10(14)17/h1-2,5-7,15H,3-4H2,(H,12,16,17)(H2,18,19,20)/t5-,6+,7+/m0/s1" DX InChIKey InChI 1.03 MIJXVMWIKXUKNK-RRKCRQDMSA-N DX SMILES_CANONICAL CACTVS 3.385 "O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CN3C(=O)NC(=O)N=C23" DX SMILES CACTVS 3.385 "O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CN3C(=O)NC(=O)N=C23" DX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C1[C@@H]([C@H](O[C@H]1N2C=CN3C2=NC(=O)NC3=O)COP(=O)(O)O)O" DX SMILES "OpenEye OEToolkits" 2.0.5 "C1C(C(OC1N2C=CN3C2=NC(=O)NC3=O)COP(=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 DX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen 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 DX "Create component" 2016-07-19 RCSB DX "Initial release" 2018-03-07 RCSB #