data_G8B # _chem_comp.id G8B _chem_comp.name "3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-05 _chem_comp.pdbx_modified_date 2019-07-12 _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 482.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G8B _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 6HK3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 G8B C1 C1 C 0 1 N N N 7.097 13.700 -39.052 -5.769 -0.116 2.075 C1 G8B 1 G8B N2 N1 N 0 1 N N N 5.915 14.535 -37.077 -5.385 0.879 -0.117 N2 G8B 2 G8B C3 C2 C 0 1 N N N 8.365 14.230 -37.046 -4.688 2.048 1.905 C3 G8B 3 G8B C4 C3 C 0 1 N N N 7.095 14.263 -36.231 -5.136 2.214 0.449 C4 G8B 4 G8B C5 C4 C 0 1 Y N N 3.987 13.110 -35.545 -3.146 -0.322 -1.175 C5 G8B 5 G8B C6 C5 C 0 1 Y N N 4.464 12.643 -34.320 -3.075 -1.684 -0.943 C6 G8B 6 G8B C8 C6 C 0 1 Y N N 3.060 10.699 -34.519 -0.707 -1.495 -0.592 C8 G8B 7 G8B C9 C7 C 0 1 Y N N 2.595 11.201 -35.727 -0.786 -0.123 -0.827 C9 G8B 8 G8B C10 C8 C 0 1 Y N N 3.046 12.390 -36.251 -2.004 0.456 -1.117 C10 G8B 9 G8B C11 C9 C 0 1 Y N N 2.532 9.420 -34.027 0.600 -2.123 -0.280 C11 G8B 10 G8B C12 C10 C 0 1 Y N N 2.098 8.357 -34.842 0.694 -3.513 -0.155 C12 G8B 11 G8B C13 C11 C 0 1 Y N N 1.543 7.094 -32.971 2.938 -3.326 0.283 C13 G8B 12 G8B C14 C12 C 0 1 Y N N 1.993 8.188 -32.164 2.848 -1.931 0.153 C14 G8B 13 G8B C15 C13 C 0 1 N N N 1.966 8.194 -30.693 4.052 -1.092 0.325 C15 G8B 14 G8B C16 C14 C 0 1 Y N N 2.664 9.571 -28.790 5.096 1.047 0.381 C16 G8B 15 G8B C17 C15 C 0 1 Y N N 3.375 10.741 -28.450 5.151 2.259 -0.304 C17 G8B 16 G8B C18 C16 C 0 1 Y N N 3.486 11.120 -27.124 6.290 3.043 -0.225 C18 G8B 17 G8B C19 C17 C 0 1 Y N N 2.888 10.361 -26.148 7.368 2.624 0.532 C19 G8B 18 G8B C2 C18 C 0 1 N N N 9.515 13.163 -38.934 -5.377 1.203 4.067 C2 G8B 19 G8B C20 C19 C 0 1 Y N N 2.191 9.229 -26.469 7.314 1.421 1.212 C20 G8B 20 G8B C21 C20 C 0 1 Y N N 2.070 8.831 -27.780 6.181 0.632 1.139 C21 G8B 21 G8B C22 C21 C 0 1 N N N 5.789 13.746 -38.308 -6.261 -0.040 0.626 C22 G8B 22 G8B C23 C22 C 0 1 N N N 4.634 12.615 -29.223 4.218 3.923 -1.723 C23 G8B 23 G8B C7 C23 C 0 1 Y N N 4.004 11.438 -33.804 -1.861 -2.274 -0.652 C7 G8B 24 G8B N1 N2 N 0 1 N N N 8.233 13.281 -38.182 -5.679 1.241 2.630 N1 G8B 25 G8B N3 N3 N 0 1 Y N N 1.607 7.211 -34.328 1.853 -4.077 0.122 N3 G8B 26 G8B N4 N4 N 0 1 Y N N 2.472 9.314 -32.689 1.677 -1.367 -0.126 N4 G8B 27 G8B N5 N5 N 0 1 N N N 2.566 9.266 -30.168 3.945 0.252 0.310 N5 G8B 28 G8B N6 N6 N 0 1 N N N 1.057 5.980 -32.398 4.153 -3.918 0.572 N6 G8B 29 G8B O1 O1 O 0 1 N N N 3.533 15.051 -37.151 -5.520 -0.608 -2.082 O1 G8B 30 G8B O2 O2 O 0 1 N N N 4.936 15.396 -35.046 -4.406 1.623 -2.257 O2 G8B 31 G8B O3 O3 O 0 1 N N N 1.438 7.270 -30.098 5.139 -1.613 0.480 O3 G8B 32 G8B O4 O4 O 0 1 N N N 3.916 11.411 -29.503 4.090 2.670 -1.049 O4 G8B 33 G8B S1 S1 S 0 1 N N N 4.548 14.660 -36.213 -4.698 0.423 -1.553 S1 G8B 34 G8B H1 H1 H 0 1 N N N 7.006 12.984 -39.882 -6.470 -0.705 2.666 H1 G8B 35 G8B H2 H2 H 0 1 N N N 7.310 14.702 -39.453 -4.786 -0.586 2.101 H2 G8B 36 G8B H3 H3 H 0 1 N N N 9.199 13.911 -36.403 -3.720 1.548 1.934 H3 G8B 37 G8B H4 H4 H 0 1 N N N 8.569 15.237 -37.438 -4.605 3.029 2.373 H4 G8B 38 G8B H5 H5 H 0 1 N N N 7.179 15.053 -35.470 -4.352 2.713 -0.121 H5 G8B 39 G8B H6 H6 H 0 1 N N N 6.963 13.290 -35.736 -6.052 2.804 0.412 H6 G8B 40 G8B H7 H7 H 0 1 N N N 5.193 13.220 -33.771 -3.969 -2.286 -0.990 H7 G8B 41 G8B H8 H8 H 0 1 N N N 1.853 10.638 -36.274 0.105 0.485 -0.781 H8 G8B 42 G8B H9 H9 H 0 1 N N N 2.671 12.753 -37.197 -2.066 1.519 -1.298 H9 G8B 43 G8B H10 H10 H 0 1 N N N 2.160 8.463 -35.915 -0.185 -4.126 -0.286 H10 G8B 44 G8B H11 H11 H 0 1 N N N 4.040 12.008 -26.858 6.336 3.983 -0.755 H11 G8B 45 G8B H12 H12 H 0 1 N N N 2.969 10.662 -25.114 8.255 3.237 0.592 H12 G8B 46 G8B H13 H13 H 0 1 N N N 10.316 12.853 -38.247 -4.424 0.697 4.225 H13 G8B 47 G8B H14 H14 H 0 1 N N N 9.405 12.413 -39.731 -5.315 2.220 4.453 H14 G8B 48 G8B H15 H15 H 0 1 N N N 9.770 14.136 -39.379 -6.166 0.663 4.590 H15 G8B 49 G8B H16 H16 H 0 1 N N N 1.732 8.643 -25.687 8.159 1.097 1.802 H16 G8B 50 G8B H17 H17 H 0 1 N N N 1.511 7.940 -28.023 6.142 -0.307 1.671 H17 G8B 51 G8B H18 H18 H 0 1 N N N 5.024 14.203 -38.952 -6.221 -1.030 0.173 H18 G8B 52 G8B H19 H19 H 0 1 N N N 5.485 12.721 -38.049 -7.285 0.334 0.606 H19 G8B 53 G8B H20 H20 H 0 1 N N N 5.012 13.044 -30.163 4.387 4.714 -0.993 H20 G8B 54 G8B H21 H21 H 0 1 N N N 3.963 13.337 -28.734 5.061 3.880 -2.413 H21 G8B 55 G8B H22 H22 H 0 1 N N N 5.480 12.391 -28.556 3.304 4.131 -2.279 H22 G8B 56 G8B H23 H23 H 0 1 N N N 4.374 11.076 -32.856 -1.806 -3.337 -0.471 H23 G8B 57 G8B H25 H25 H 0 1 N N N 2.984 9.912 -30.807 3.071 0.668 0.249 H25 G8B 58 G8B H26 H26 H 0 1 N N N 0.784 5.331 -33.108 4.958 -3.379 0.610 H26 G8B 59 G8B H27 H27 H 0 1 N N N 1.762 5.567 -31.822 4.200 -4.873 0.738 H27 G8B 60 # # 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 G8B C1 C22 SING N N 1 G8B C1 N1 SING N N 2 G8B C2 N1 SING N N 3 G8B C22 N2 SING N N 4 G8B N1 C3 SING N N 5 G8B O1 S1 DOUB N N 6 G8B N2 C4 SING N N 7 G8B N2 S1 SING N N 8 G8B C3 C4 SING N N 9 G8B C10 C9 DOUB Y N 10 G8B C10 C5 SING Y N 11 G8B S1 C5 SING N N 12 G8B S1 O2 DOUB N N 13 G8B C9 C8 SING Y N 14 G8B C5 C6 DOUB Y N 15 G8B C12 N3 DOUB Y N 16 G8B C12 C11 SING Y N 17 G8B C8 C11 SING N N 18 G8B C8 C7 DOUB Y N 19 G8B N3 C13 SING Y N 20 G8B C6 C7 SING Y N 21 G8B C11 N4 DOUB Y N 22 G8B C13 N6 SING N N 23 G8B C13 C14 DOUB Y N 24 G8B N4 C14 SING Y N 25 G8B C14 C15 SING N N 26 G8B C15 N5 SING N N 27 G8B C15 O3 DOUB N N 28 G8B N5 C16 SING N N 29 G8B O4 C23 SING N N 30 G8B O4 C17 SING N N 31 G8B C16 C17 DOUB Y N 32 G8B C16 C21 SING Y N 33 G8B C17 C18 SING Y N 34 G8B C21 C20 DOUB Y N 35 G8B C18 C19 DOUB Y N 36 G8B C20 C19 SING Y N 37 G8B C1 H1 SING N N 38 G8B C1 H2 SING N N 39 G8B C3 H3 SING N N 40 G8B C3 H4 SING N N 41 G8B C4 H5 SING N N 42 G8B C4 H6 SING N N 43 G8B C6 H7 SING N N 44 G8B C9 H8 SING N N 45 G8B C10 H9 SING N N 46 G8B C12 H10 SING N N 47 G8B C18 H11 SING N N 48 G8B C19 H12 SING N N 49 G8B C2 H13 SING N N 50 G8B C2 H14 SING N N 51 G8B C2 H15 SING N N 52 G8B C20 H16 SING N N 53 G8B C21 H17 SING N N 54 G8B C22 H18 SING N N 55 G8B C22 H19 SING N N 56 G8B C23 H20 SING N N 57 G8B C23 H21 SING N N 58 G8B C23 H22 SING N N 59 G8B C7 H23 SING N N 60 G8B N5 H25 SING N N 61 G8B N6 H26 SING N N 62 G8B N6 H27 SING N N 63 # # 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 G8B InChI InChI 1.03 "InChI=1S/C23H26N6O4S/c1-28-11-13-29(14-12-28)34(31,32)17-9-7-16(8-10-17)19-15-25-22(24)21(26-19)23(30)27-18-5-3-4-6-20(18)33-2/h3-10,15H,11-14H2,1-2H3,(H2,24,25)(H,27,30)" G8B InChIKey InChI 1.03 VUQAIGCULONGGN-UHFFFAOYSA-N G8B SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1NC(=O)c2nc(cnc2N)c3ccc(cc3)[S](=O)(=O)N4CCN(C)CC4" G8B SMILES CACTVS 3.385 "COc1ccccc1NC(=O)c2nc(cnc2N)c3ccc(cc3)[S](=O)(=O)N4CCN(C)CC4" G8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4ccccc4OC)N" G8B SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4ccccc4OC)N" # _pdbx_chem_comp_identifier.comp_id G8B _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 "3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]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 G8B "Create component" 2018-09-05 EBI G8B "Initial release" 2019-07-17 RCSB ##