data_C7O # _chem_comp.id C7O _chem_comp.name "N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 F2 N5 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-12 _chem_comp.pdbx_modified_date 2019-08-23 _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 511.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7O _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 6JSN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 C7O C1 C1 C 0 1 N N N -16.908 -36.992 -9.187 -1.913 1.107 2.330 C1 C7O 1 C7O C2 C2 C 0 1 N N R -17.189 -38.428 -8.722 -2.450 1.092 0.897 C2 C7O 2 C7O C3 C3 C 0 1 N N N -15.702 -39.590 -7.167 -4.479 2.461 0.679 C3 C7O 3 C7O C4 C4 C 0 1 N N N -16.793 -40.864 -9.464 -4.514 -0.101 1.614 C4 C7O 4 C7O C5 C5 C 0 1 N N N -16.697 -39.345 -9.878 -3.284 -0.170 0.696 C5 C7O 5 C7O C6 C6 C 0 1 N N N -15.172 -39.270 -10.336 -2.454 -1.399 1.063 C6 C7O 6 C7O C7 C7 C 0 1 N N N -14.580 -40.191 -11.413 -3.354 -2.634 1.134 C7 C7O 7 C7O N1 N1 N 0 1 N N N -16.289 -38.562 -7.564 -3.209 2.302 0.669 N1 C7O 8 C7O N2 N2 N 0 1 N N N -14.829 -39.511 -6.025 -4.973 3.726 0.463 N2 C7O 9 C7O O1 O1 O 0 1 N N N -15.602 -38.691 -13.298 -2.972 -3.188 -1.420 O1 C7O 10 C7O C8 C8 C 0 1 N N N -17.386 -40.335 -12.318 -4.801 -1.354 -0.906 C8 C7O 11 C7O O2 O2 O 0 1 N N N -15.243 -41.110 -13.712 -5.074 -3.931 -0.397 O2 C7O 12 C7O N3 N3 N 0 1 N N N -20.397 -40.495 -5.542 2.279 0.152 -0.068 N3 C7O 13 C7O C9 C9 C 0 1 N N N -17.709 -39.458 -11.100 -3.746 -0.256 -0.757 C9 C7O 14 C7O C10 C10 C 0 1 Y N N -18.669 -38.647 -8.301 -1.284 1.061 -0.058 C10 C7O 15 C7O C11 C11 C 0 1 Y N N -18.972 -39.439 -7.180 -0.048 0.623 0.375 C11 C7O 16 C7O C12 C12 C 0 1 Y N N -20.278 -39.678 -6.759 1.026 0.595 -0.505 C12 C7O 17 C7O C13 C13 C 0 1 N N N -21.625 -40.952 -4.878 3.402 0.692 -0.581 C13 C7O 18 C7O C14 C14 C 0 1 Y N N -21.399 -41.746 -3.570 4.723 0.145 -0.207 C14 C7O 19 C7O C15 C15 C 0 1 Y N N -19.970 -42.266 -1.817 5.981 -1.368 0.970 C15 C7O 20 C7O F2 F1 F 0 1 N N N -19.578 -37.290 -10.071 -2.665 1.892 -1.794 F2 C7O 21 C7O C21 C16 C 0 1 Y N N -19.752 -38.068 -8.981 -1.454 1.468 -1.371 C21 C7O 22 C7O S2 S1 S 0 1 N N N -15.691 -40.065 -12.784 -4.044 -2.958 -0.515 S2 C7O 23 C7O S1 S2 S 0 1 N N N -15.864 -41.191 -7.953 -5.630 1.159 0.951 S1 C7O 24 C7O C20 C17 C 0 1 Y N N -21.059 -38.293 -8.551 -0.385 1.442 -2.250 C20 C7O 25 C7O C19 C18 C 0 1 Y N N -21.334 -39.090 -7.429 0.854 1.009 -1.819 C19 C7O 26 C7O O3 O3 O 0 1 N N N -22.719 -40.733 -5.253 3.328 1.630 -1.352 O3 C7O 27 C7O C18 C19 C 0 1 Y N N -22.389 -42.555 -3.013 5.885 0.704 -0.737 C18 C7O 28 C7O N5 N4 N 0 1 Y N N -22.122 -43.190 -1.870 7.065 0.214 -0.402 N5 C7O 29 C7O C16 C20 C 0 1 Y N N -20.941 -43.069 -1.257 7.145 -0.808 0.438 C16 C7O 30 C7O N4 N5 N 0 1 Y N N -20.232 -41.605 -2.946 4.805 -0.878 0.642 N4 C7O 31 C7O O4 O4 O 0 1 N N N -20.623 -43.729 -0.048 8.355 -1.314 0.777 O4 C7O 32 C7O C17 C21 C 0 1 N N N -21.718 -44.363 0.595 9.503 -0.692 0.196 C17 C7O 33 C7O F1 F2 F 0 1 N N N -22.639 -43.442 1.029 9.737 0.536 0.824 F1 C7O 34 C7O H1 H1 H 0 1 N N N -17.234 -36.284 -8.411 -1.306 1.999 2.481 H1 C7O 35 C7O H2 H2 H 0 1 N N N -15.830 -36.869 -9.365 -2.749 1.114 3.030 H2 C7O 36 C7O H3 H3 H 0 1 N N N -17.459 -36.794 -10.118 -1.304 0.219 2.499 H3 C7O 37 C7O H4 H4 H 0 1 N N N -17.849 -41.124 -9.299 -5.016 -1.068 1.628 H4 C7O 38 C7O H5 H5 H 0 1 N N N -16.385 -41.483 -10.277 -4.208 0.172 2.624 H5 C7O 39 C7O H6 H6 H 0 1 N N N -14.574 -39.439 -9.429 -1.684 -1.554 0.308 H6 C7O 40 C7O H7 H7 H 0 1 N N N -15.012 -38.242 -10.694 -1.982 -1.240 2.033 H7 C7O 41 C7O H8 H8 H 0 1 N N N -14.530 -41.228 -11.050 -2.768 -3.494 1.460 H8 C7O 42 C7O H9 H9 H 0 1 N N N -13.573 -39.854 -11.699 -4.164 -2.456 1.841 H9 C7O 43 C7O H10 H10 H 0 1 N N N -14.347 -40.327 -5.706 -4.364 4.465 0.309 H10 C7O 44 C7O H11 H11 H 0 1 N N N -14.704 -38.640 -5.550 -5.931 3.879 0.464 H11 C7O 45 C7O H12 H12 H 0 1 N N N -18.047 -40.064 -13.154 -5.626 -1.163 -0.219 H12 C7O 46 C7O H13 H13 H 0 1 N N N -17.535 -41.394 -12.061 -5.174 -1.365 -1.930 H13 C7O 47 C7O H14 H14 H 0 1 N N N -19.537 -40.773 -5.114 2.339 -0.545 0.604 H14 C7O 48 C7O H15 H15 H 0 1 N N N -17.854 -38.436 -11.481 -4.174 0.701 -1.057 H15 C7O 49 C7O H16 H16 H 0 1 N N N -18.657 -39.834 -10.687 -2.893 -0.484 -1.395 H16 C7O 50 C7O H17 H17 H 0 1 N N N -18.159 -39.880 -6.622 0.083 0.302 1.398 H17 C7O 51 C7O H18 H18 H 0 1 N N N -19.003 -42.173 -1.345 6.047 -2.201 1.654 H18 C7O 52 C7O H19 H19 H 0 1 N N N -21.878 -37.844 -9.093 -0.520 1.759 -3.273 H19 C7O 53 C7O H20 H20 H 0 1 N N N -22.350 -39.241 -7.096 1.688 0.989 -2.505 H20 C7O 54 C7O H21 H21 H 0 1 N N N -23.349 -42.665 -3.495 5.821 1.536 -1.422 H21 C7O 55 C7O H22 H22 H 0 1 N N N -22.203 -45.049 -0.115 10.371 -1.338 0.327 H22 C7O 56 C7O H23 H23 H 0 1 N N N -21.346 -44.933 1.459 9.329 -0.529 -0.868 H23 C7O 57 # # 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 C7O O2 S2 DOUB N N 1 C7O O1 S2 DOUB N N 2 C7O S2 C8 SING N N 3 C7O S2 C7 SING N N 4 C7O C8 C9 SING N N 5 C7O C7 C6 SING N N 6 C7O C9 C5 SING N N 7 C7O C6 C5 SING N N 8 C7O F2 C21 SING N N 9 C7O C5 C4 SING N N 10 C7O C5 C2 SING N N 11 C7O C4 S1 SING N N 12 C7O C1 C2 SING N N 13 C7O C21 C20 DOUB Y N 14 C7O C21 C10 SING Y N 15 C7O C2 C10 SING N N 16 C7O C2 N1 SING N N 17 C7O C20 C19 SING Y N 18 C7O C10 C11 DOUB Y N 19 C7O S1 C3 SING N N 20 C7O N1 C3 DOUB N N 21 C7O C19 C12 DOUB Y N 22 C7O C11 C12 SING Y N 23 C7O C3 N2 SING N N 24 C7O C12 N3 SING N N 25 C7O N3 C13 SING N N 26 C7O O3 C13 DOUB N N 27 C7O C13 C14 SING N N 28 C7O C14 C18 DOUB Y N 29 C7O C14 N4 SING Y N 30 C7O C18 N5 SING Y N 31 C7O N4 C15 DOUB Y N 32 C7O N5 C16 DOUB Y N 33 C7O C15 C16 SING Y N 34 C7O C16 O4 SING N N 35 C7O O4 C17 SING N N 36 C7O C17 F1 SING N N 37 C7O C1 H1 SING N N 38 C7O C1 H2 SING N N 39 C7O C1 H3 SING N N 40 C7O C4 H4 SING N N 41 C7O C4 H5 SING N N 42 C7O C6 H6 SING N N 43 C7O C6 H7 SING N N 44 C7O C7 H8 SING N N 45 C7O C7 H9 SING N N 46 C7O N2 H10 SING N N 47 C7O N2 H11 SING N N 48 C7O C8 H12 SING N N 49 C7O C8 H13 SING N N 50 C7O N3 H14 SING N N 51 C7O C9 H15 SING N N 52 C7O C9 H16 SING N N 53 C7O C11 H17 SING N N 54 C7O C15 H18 SING N N 55 C7O C20 H19 SING N N 56 C7O C19 H20 SING N N 57 C7O C18 H21 SING N N 58 C7O C17 H22 SING N N 59 C7O C17 H23 SING N N 60 # # 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 C7O InChI InChI 1.03 "InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1" C7O InChIKey InChI 1.03 DZTJZUAOGBUBNK-HXUWFJFHSA-N C7O SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F" C7O SMILES CACTVS 3.385 "C[C]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F" C7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF" C7O SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF" # _pdbx_chem_comp_identifier.comp_id C7O _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[3-[(5~{R})-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C7O "Create component" 2019-04-12 PDBJ C7O "Initial release" 2019-08-28 RCSB ##