data_N8G # _chem_comp.id N8G _chem_comp.name "[[(2~{S},5~{R})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 F N3 O12 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-07 _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 487.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N8G _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 6OTZ _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 N8G OAC O1 O 0 1 N N N 49.028 -1.829 -24.079 5.333 -2.909 -0.476 OAC N8G 1 N8G PAZ P1 P 0 1 N N N 47.941 -2.804 -24.550 4.940 -1.912 0.726 PAZ N8G 2 N8G OAF O2 O 0 1 N N N 48.119 -4.188 -24.003 4.663 -2.766 2.062 OAF N8G 3 N8G OAG O3 O 0 1 N N N 47.867 -2.761 -26.077 6.053 -0.966 0.967 OAG N8G 4 N8G OAQ O4 O 0 1 N N N 46.576 -2.162 -24.033 3.614 -1.090 0.330 OAQ N8G 5 N8G PBB P2 P 0 1 N N N 45.121 -1.918 -24.629 3.315 0.139 -0.666 PBB N8G 6 N8G OAI O5 O 0 1 N N N 44.281 -1.367 -23.493 3.205 -0.408 -2.177 OAI N8G 7 N8G OAE O6 O 0 1 N N N 44.584 -3.108 -25.314 4.417 1.124 -0.578 OAE N8G 8 N8G OAR O7 O 0 1 N N N 45.367 -0.719 -25.646 1.930 0.844 -0.249 OAR N8G 9 N8G PBA P3 P 0 1 N N N 45.803 0.802 -25.464 1.237 2.251 -0.612 PBA N8G 10 N8G OAH O8 O 0 1 N N N 46.527 1.296 -26.657 1.349 2.495 -2.068 OAH N8G 11 N8G OAD O9 O 0 1 N N N 46.616 0.875 -24.159 1.977 3.436 0.189 OAD N8G 12 N8G OAO O10 O 0 1 N N N 44.448 1.592 -25.205 -0.317 2.209 -0.193 OAO N8G 13 N8G CAL C1 C 0 1 N N N 43.827 1.973 -23.961 -1.230 3.270 -0.480 CAL N8G 14 N8G CAW C2 C 0 1 N N S 42.360 1.722 -24.212 -2.617 2.907 0.054 CAW N8G 15 N8G OAP O11 O 0 1 N N N 41.795 2.820 -24.961 -3.077 1.648 -0.497 OAP N8G 16 N8G SAS S1 S 0 1 N N N 42.030 0.226 -25.176 -2.553 2.498 1.849 SAS N8G 17 N8G CAM C3 C 0 1 N N N 40.423 0.944 -25.593 -4.002 1.369 1.783 CAM N8G 18 N8G CAX C4 C 0 1 N N R 40.698 2.431 -25.773 -4.127 1.070 0.273 CAX N8G 19 N8G NAY N1 N 0 1 N N N 41.023 2.776 -27.168 -4.113 -0.381 0.077 NAY N8G 20 N8G CAK C5 C 0 1 N N N 42.323 2.986 -27.557 -5.219 -1.011 -0.415 CAK N8G 21 N8G CAU C6 C 0 1 N N N 42.594 3.270 -28.823 -5.193 -2.354 -0.593 CAU N8G 22 N8G FAJ F1 F 0 1 N N N 43.856 3.486 -29.245 -6.273 -3.003 -1.079 FAJ N8G 23 N8G CAV C7 C 0 1 N N N 39.977 2.868 -28.092 -3.007 -1.087 0.377 CAV N8G 24 N8G OAB O12 O 0 1 N N N 38.815 2.728 -27.698 -2.026 -0.507 0.812 OAB N8G 25 N8G NAN N2 N 0 1 N N N 40.276 3.150 -29.389 -2.966 -2.407 0.208 NAN N8G 26 N8G CAT C8 C 0 1 N N N 41.539 3.354 -29.777 -4.018 -3.063 -0.262 CAT N8G 27 N8G NAA N3 N 0 1 N N N 41.796 3.649 -31.055 -3.963 -4.428 -0.432 NAA N8G 28 N8G H1 H1 H 0 1 N N N 49.423 -1.407 -24.833 4.648 -3.557 -0.688 H1 N8G 29 N8G H2 H2 H 0 1 N N N 48.155 -4.810 -24.720 5.421 -3.287 2.360 H2 N8G 30 N8G H3 H3 H 0 1 N N N 43.499 -1.897 -23.390 2.503 -1.059 -2.308 H3 N8G 31 N8G H4 H4 H 0 1 N N N 47.476 1.237 -24.341 1.943 3.342 1.150 H4 N8G 32 N8G H5 H5 H 0 1 N N N 44.196 1.353 -23.131 -0.885 4.186 -0.002 H5 N8G 33 N8G H6 H6 H 0 1 N N N 44.012 3.034 -23.737 -1.284 3.420 -1.559 H6 N8G 34 N8G H7 H7 H 0 1 N N N 41.835 1.595 -23.254 -3.332 3.706 -0.142 H7 N8G 35 N8G H8 H8 H 0 1 N N N 39.702 0.779 -24.779 -3.807 0.455 2.344 H8 N8G 36 N8G H9 H9 H 0 1 N N N 40.033 0.506 -26.524 -4.897 1.866 2.157 H9 N8G 37 N8G H10 H10 H 0 1 N N N 39.798 2.987 -25.469 -5.080 1.460 -0.084 H10 N8G 38 N8G H11 H11 H 0 1 N N N 43.122 2.920 -26.834 -6.106 -0.445 -0.660 H11 N8G 39 N8G H12 H12 H 0 1 N N N 41.046 3.716 -31.713 -3.153 -4.913 -0.208 H12 N8G 40 N8G H13 H13 H 0 1 N N N 42.738 3.803 -31.353 -4.734 -4.905 -0.776 H13 N8G 41 # # 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 N8G NAA CAT SING N N 1 N8G CAT NAN DOUB N N 2 N8G CAT CAU SING N N 3 N8G NAN CAV SING N N 4 N8G FAJ CAU SING N N 5 N8G CAU CAK DOUB N N 6 N8G CAV OAB DOUB N N 7 N8G CAV NAY SING N N 8 N8G CAK NAY SING N N 9 N8G NAY CAX SING N N 10 N8G OAH PBA DOUB N N 11 N8G OAG PAZ DOUB N N 12 N8G CAX CAM SING N N 13 N8G CAX OAP SING N N 14 N8G OAR PBA SING N N 15 N8G OAR PBB SING N N 16 N8G CAM SAS SING N N 17 N8G PBA OAO SING N N 18 N8G PBA OAD SING N N 19 N8G OAE PBB DOUB N N 20 N8G OAO CAL SING N N 21 N8G SAS CAW SING N N 22 N8G OAP CAW SING N N 23 N8G PBB OAQ SING N N 24 N8G PBB OAI SING N N 25 N8G PAZ OAC SING N N 26 N8G PAZ OAQ SING N N 27 N8G PAZ OAF SING N N 28 N8G CAW CAL SING N N 29 N8G OAC H1 SING N N 30 N8G OAF H2 SING N N 31 N8G OAI H3 SING N N 32 N8G OAD H4 SING N N 33 N8G CAL H5 SING N N 34 N8G CAL H6 SING N N 35 N8G CAW H7 SING N N 36 N8G CAM H8 SING N N 37 N8G CAM H9 SING N N 38 N8G CAX H10 SING N N 39 N8G CAK H11 SING N N 40 N8G NAA H12 SING N N 41 N8G NAA H13 SING N N 42 # # 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 N8G InChI InChI 1.03 "InChI=1S/C8H13FN3O12P3S/c9-4-1-12(8(13)11-7(4)10)5-3-28-6(22-5)2-21-26(17,18)24-27(19,20)23-25(14,15)16/h1,5-6H,2-3H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t5-,6+/m1/s1" N8G InChIKey InChI 1.03 WIEOLFZNMKSGEX-RITPCOANSA-N N8G SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)N(C=C1F)[C@H]2CS[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2" N8G SMILES CACTVS 3.385 "NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2" N8G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H](O[C@@H](S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F" N8G SMILES "OpenEye OEToolkits" 2.0.7 "C1C(OC(S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F" # _pdbx_chem_comp_identifier.comp_id N8G _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~{S},5~{R})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-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 N8G "Create component" 2019-05-07 RCSB N8G "Initial release" 2019-07-24 RCSB ##