data_NQ4 # _chem_comp.id NQ4 _chem_comp.name "[[(2~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N3 O12 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-23 _chem_comp.pdbx_modified_date 2019-07-19 _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 451.158 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQ4 _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 6P1X _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 NQ4 C1 C1 C 0 1 N N N -42.554 -3.875 -30.037 -4.915 2.487 0.737 C1 NQ4 1 NQ4 C2 C2 C 0 1 N N N -42.351 -3.511 -28.761 -4.284 1.403 0.228 C2 NQ4 2 NQ4 C3 C3 C 0 1 N N S -40.866 -2.713 -26.937 -4.341 -0.721 -0.986 C3 NQ4 3 NQ4 C4 C4 C 0 1 N N N -41.229 -3.790 -25.926 -4.826 -2.011 -0.277 C4 NQ4 4 NQ4 C5 C5 C 0 1 N N N -42.508 -3.250 -25.263 -3.634 -2.973 -0.501 C5 NQ4 5 NQ4 C6 C6 C 0 1 N N R -42.364 -1.744 -25.420 -2.445 -2.037 -0.796 C6 NQ4 6 NQ4 N N1 N 0 1 N N N -41.560 -4.218 -32.187 -6.978 3.694 1.085 N NQ4 7 NQ4 C C7 C 0 1 N N N -41.429 -3.859 -30.914 -6.312 2.603 0.578 C NQ4 8 NQ4 O O1 O 0 1 N N N -43.452 0.382 -25.668 -0.189 -1.489 -0.125 O NQ4 9 NQ4 C7 C8 C 0 1 N N N -43.681 -1.029 -25.473 -1.330 -2.275 0.224 C7 NQ4 10 NQ4 C8 C9 C 0 1 N N N -40.014 -3.135 -29.188 -6.342 0.598 -0.570 C8 NQ4 11 NQ4 N1 N2 N 0 1 N N N -41.105 -3.136 -28.318 -5.011 0.456 -0.430 N1 NQ4 12 NQ4 N2 N3 N 0 1 N N N -40.209 -3.496 -30.485 -6.979 1.653 -0.065 N2 NQ4 13 NQ4 O1 O2 O 0 1 N N N -45.477 1.332 -24.440 0.889 -0.876 2.193 O1 NQ4 14 NQ4 O10 O3 O 0 1 N N N -41.688 -1.588 -26.682 -2.928 -0.688 -0.693 O10 NQ4 15 NQ4 O11 O4 O 0 1 N N N -38.903 -2.838 -28.746 -6.977 -0.260 -1.161 O11 NQ4 16 NQ4 O2 O5 O 0 1 N N N -44.086 2.855 -25.995 1.667 -2.880 0.870 O2 NQ4 17 NQ4 O3 O6 O 0 1 N N N -45.412 0.919 -26.932 2.283 -0.599 -0.019 O3 NQ4 18 NQ4 O4 O7 O 0 1 N N N -46.941 -0.849 -26.002 4.530 -1.711 -0.810 O4 NQ4 19 NQ4 O5 O8 O 0 1 N N N -46.939 -0.252 -28.480 4.324 -0.637 1.465 O5 NQ4 20 NQ4 O6 O9 O 0 1 N N N -47.840 1.408 -26.809 4.380 0.900 -0.537 O6 NQ4 21 NQ4 O7 O10 O 0 1 N N N -49.326 1.242 -24.648 5.935 2.374 0.987 O7 NQ4 22 NQ4 O8 O11 O 0 1 N N N -49.749 2.974 -26.469 6.894 0.799 -0.737 O8 NQ4 23 NQ4 O9 O12 O 0 1 N N N -47.775 3.231 -25.020 5.751 2.882 -1.586 O9 NQ4 24 NQ4 P P1 P 0 1 N N N -44.640 1.462 -25.654 1.173 -1.491 0.733 P NQ4 25 NQ4 P1 P2 P 0 1 N N N -46.819 0.193 -27.040 3.888 -0.514 0.056 P1 NQ4 26 NQ4 P2 P3 P 0 1 N N N -48.691 2.181 -25.678 5.765 1.719 -0.474 P2 NQ4 27 NQ4 H1 H1 H 0 1 N N N -43.533 -4.169 -30.387 -4.359 3.250 1.262 H1 NQ4 28 NQ4 H2 H2 H 0 1 N N N -43.181 -3.513 -28.070 -3.216 1.290 0.340 H2 NQ4 29 NQ4 H3 H3 H 0 1 N N N -39.806 -2.448 -26.810 -4.508 -0.788 -2.061 H3 NQ4 30 NQ4 H4 H4 H 0 1 N N N -41.422 -4.750 -26.427 -4.989 -1.834 0.786 H4 NQ4 31 NQ4 H5 H5 H 0 1 N N N -40.427 -3.919 -25.184 -5.731 -2.397 -0.748 H5 NQ4 32 NQ4 H6 H6 H 0 1 N N N -43.407 -3.617 -25.780 -3.443 -3.560 0.397 H6 NQ4 33 NQ4 H7 H7 H 0 1 N N N -42.554 -3.534 -24.201 -3.826 -3.628 -1.350 H7 NQ4 34 NQ4 H8 H8 H 0 1 N N N -41.753 -1.343 -24.598 -2.070 -2.221 -1.803 H8 NQ4 35 NQ4 H9 H9 H 0 1 N N N -40.764 -4.212 -32.793 -7.939 3.770 0.974 H9 NQ4 36 NQ4 H10 H10 H 0 1 N N N -42.454 -4.494 -32.539 -6.488 4.386 1.555 H10 NQ4 37 NQ4 H11 H11 H 0 1 N N N -44.222 -1.186 -24.528 -1.679 -1.988 1.216 H11 NQ4 38 NQ4 H12 H12 H 0 1 N N N -44.279 -1.423 -26.308 -1.058 -3.330 0.226 H12 NQ4 39 NQ4 H13 H13 H 0 1 N N N -45.558 2.179 -24.018 0.562 0.034 2.179 H13 NQ4 40 NQ4 H14 H14 H 0 1 N N N -47.085 -1.692 -26.415 4.287 -1.693 -1.746 H14 NQ4 41 NQ4 H15 H15 H 0 1 N N N -50.272 1.322 -24.686 5.229 2.989 1.226 H15 NQ4 42 NQ4 H16 H16 H 0 1 N N N -48.073 4.102 -25.253 6.556 3.418 -1.606 H16 NQ4 43 # # 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 NQ4 N C SING N N 1 NQ4 C N2 DOUB N N 2 NQ4 C C1 SING N N 3 NQ4 N2 C8 SING N N 4 NQ4 C1 C2 DOUB N N 5 NQ4 C8 O11 DOUB N N 6 NQ4 C8 N1 SING N N 7 NQ4 C2 N1 SING N N 8 NQ4 O5 P1 DOUB N N 9 NQ4 N1 C3 SING N N 10 NQ4 P1 O3 SING N N 11 NQ4 P1 O6 SING N N 12 NQ4 P1 O4 SING N N 13 NQ4 C3 O10 SING N N 14 NQ4 C3 C4 SING N N 15 NQ4 O3 P SING N N 16 NQ4 O6 P2 SING N N 17 NQ4 O10 C6 SING N N 18 NQ4 O8 P2 DOUB N N 19 NQ4 O2 P DOUB N N 20 NQ4 C4 C5 SING N N 21 NQ4 P2 O9 SING N N 22 NQ4 P2 O7 SING N N 23 NQ4 O P SING N N 24 NQ4 O C7 SING N N 25 NQ4 P O1 SING N N 26 NQ4 C7 C6 SING N N 27 NQ4 C6 C5 SING N N 28 NQ4 C1 H1 SING N N 29 NQ4 C2 H2 SING N N 30 NQ4 C3 H3 SING N N 31 NQ4 C4 H4 SING N N 32 NQ4 C4 H5 SING N N 33 NQ4 C5 H6 SING N N 34 NQ4 C5 H7 SING N N 35 NQ4 C6 H8 SING N N 36 NQ4 N H9 SING N N 37 NQ4 N H10 SING N N 38 NQ4 C7 H11 SING N N 39 NQ4 C7 H12 SING N N 40 NQ4 O1 H13 SING N N 41 NQ4 O4 H14 SING N N 42 NQ4 O7 H15 SING N N 43 NQ4 O9 H16 SING N N 44 # # 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 NQ4 InChI InChI 1.03 "InChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m1/s1" NQ4 InChIKey InChI 1.03 ARLKCWCREKRROD-SVRRBLITSA-N NQ4 SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)N(C=C1)[C@@H]2CC[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2" NQ4 SMILES CACTVS 3.385 "NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2" NQ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N" NQ4 SMILES "OpenEye OEToolkits" 2.0.7 "C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N" # _pdbx_chem_comp_identifier.comp_id NQ4 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[[(2~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono 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 NQ4 "Create component" 2019-05-23 RCSB NQ4 "Initial release" 2019-07-24 RCSB ##