data_G8N # _chem_comp.id G8N _chem_comp.name "3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 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 2018-09-06 _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 434.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G8N _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 6HK7 _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 G8N N1 N1 N 0 1 N N N -14.881 -17.103 -63.734 -5.259 0.240 -2.548 N1 G8N 1 G8N C2 C1 C 0 1 N N N -15.518 -17.865 -62.831 -4.328 1.293 -2.122 C2 G8N 2 G8N N3 N2 N 0 1 Y N N -9.117 -20.055 -56.181 2.997 -3.543 0.051 N3 G8N 3 G8N C4 C2 C 0 1 N N N -14.704 -15.519 -61.794 -5.520 -0.602 -0.263 C4 G8N 4 G8N N5 N3 N 0 1 N N N -7.236 -15.575 -56.547 4.708 0.918 -0.517 N5 G8N 5 G8N C6 C3 C 0 1 Y N N -13.843 -17.546 -57.828 -2.041 -1.490 1.295 C6 G8N 6 G8N C10 C4 C 0 1 Y N N -12.487 -16.064 -59.213 -1.244 0.734 0.881 C10 G8N 7 G8N C11 C5 C 0 1 Y N N -10.193 -18.135 -56.983 1.593 -1.675 0.351 C11 G8N 8 G8N C12 C6 C 0 1 Y N N -10.205 -19.495 -56.695 1.801 -3.058 0.321 C12 G8N 9 G8N C14 C7 C 0 1 Y N N -8.007 -17.988 -56.258 3.806 -1.330 -0.163 C14 G8N 10 G8N C15 C8 C 0 1 N N N -6.844 -17.005 -56.108 4.929 -0.409 -0.434 C15 G8N 11 G8N C16 C9 C 0 1 N N N -6.321 -14.408 -56.507 5.822 1.831 -0.786 C16 G8N 12 G8N C17 C10 C 0 1 N N N -5.596 -14.434 -55.097 5.303 3.269 -0.829 C17 G8N 13 G8N C18 C11 C 0 1 N N N -15.006 -17.641 -61.395 -4.682 1.739 -0.700 C18 G8N 14 G8N C19 C12 C 0 1 N N N -4.405 -12.552 -55.727 4.305 4.972 0.531 C19 G8N 15 G8N C1 C13 C 0 1 N N N -15.304 -17.255 -64.984 -5.063 -0.094 -3.965 C1 G8N 16 G8N C3 C14 C 0 1 N N N -14.733 -15.816 -63.321 -5.133 -0.956 -1.703 C3 G8N 17 G8N N2 N4 N 0 1 N N N -15.312 -16.401 -60.981 -4.715 0.551 0.167 N2 G8N 18 G8N S1 S1 S 0 1 N N N -15.254 -16.074 -59.474 -3.870 0.514 1.591 S1 G8N 19 G8N O1 O1 O 0 1 N N N -16.444 -16.797 -58.469 -3.682 1.867 1.981 O1 G8N 20 G8N O2 O2 O 0 1 N N N -15.463 -14.457 -59.326 -4.512 -0.451 2.414 O2 G8N 21 G8N C5 C15 C 0 1 Y N N -13.697 -16.560 -58.790 -2.269 -0.127 1.229 C5 G8N 22 G8N C7 C16 C 0 1 Y N N -12.685 -18.049 -57.246 -0.789 -1.998 1.013 C7 G8N 23 G8N C8 C17 C 0 1 Y N N -11.449 -17.546 -57.606 0.245 -1.135 0.655 C8 G8N 24 G8N C9 C18 C 0 1 Y N N -11.312 -16.564 -58.621 0.009 0.237 0.585 C9 G8N 25 G8N C13 C19 C 0 1 Y N N -7.990 -19.378 -55.958 4.010 -2.719 -0.193 C13 G8N 26 G8N N4 N5 N 0 1 Y N N -9.117 -17.409 -56.779 2.598 -0.845 0.109 N4 G8N 27 G8N O3 O3 O 0 1 N N N -5.744 -17.378 -55.734 6.053 -0.849 -0.582 O3 G8N 28 G8N N6 N6 N 0 1 N N N -6.867 -20.188 -55.439 5.264 -3.228 -0.476 N6 G8N 29 G8N O4 O4 O 0 1 N N N -5.067 -13.206 -54.664 4.815 3.639 0.462 O4 G8N 30 G8N H2 H2 H 0 1 N N N -16.591 -17.625 -62.863 -3.309 0.907 -2.139 H2 G8N 31 G8N H3 H3 H 0 1 N N N -15.370 -18.922 -63.096 -4.406 2.144 -2.800 H3 G8N 32 G8N H4 H4 H 0 1 N N N -13.649 -15.462 -61.489 -6.579 -0.346 -0.221 H4 G8N 33 G8N H5 H5 H 0 1 N N N -15.184 -14.542 -61.639 -5.323 -1.451 0.391 H5 G8N 34 G8N H6 H6 H 0 1 N N N -8.167 -15.427 -56.880 3.811 1.268 -0.399 H6 G8N 35 G8N H7 H7 H 0 1 N N N -14.819 -17.910 -57.541 -2.844 -2.158 1.572 H7 G8N 36 G8N H8 H8 H 0 1 N N N -12.439 -15.308 -59.982 -1.428 1.797 0.831 H8 G8N 37 G8N H9 H9 H 0 1 N N N -11.087 -20.088 -56.887 0.979 -3.730 0.519 H9 G8N 38 G8N H10 H10 H 0 1 N N N -5.578 -14.483 -57.315 6.567 1.737 0.004 H10 G8N 39 G8N H11 H11 H 0 1 N N N -6.893 -13.475 -56.620 6.275 1.579 -1.745 H11 G8N 40 G8N H12 H12 H 0 1 N N N -6.326 -14.771 -54.347 6.114 3.939 -1.116 H12 G8N 41 G8N H13 H13 H 0 1 N N N -4.769 -15.157 -55.155 4.496 3.343 -1.558 H13 G8N 42 G8N H14 H14 H 0 1 N N N -15.476 -18.374 -60.723 -3.928 2.437 -0.336 H14 G8N 43 G8N H15 H15 H 0 1 N N N -13.914 -17.772 -61.374 -5.660 2.220 -0.699 H15 G8N 44 G8N H16 H16 H 0 1 N N N -3.997 -11.594 -55.372 3.477 5.081 -0.169 H16 G8N 45 G8N H17 H17 H 0 1 N N N -3.584 -13.186 -56.093 3.954 5.174 1.543 H17 G8N 46 G8N H18 H18 H 0 1 N N N -5.118 -12.367 -56.544 5.095 5.677 0.272 H18 G8N 47 G8N H19 H19 H 0 1 N N N -15.389 -18.327 -65.215 -5.814 -0.821 -4.274 H19 G8N 48 G8N H20 H20 H 0 1 N N N -16.288 -16.776 -65.099 -5.161 0.808 -4.568 H20 G8N 49 G8N H21 H21 H 0 1 N N N -14.586 -16.787 -65.673 -4.069 -0.518 -4.105 H21 G8N 50 G8N H22 H22 H 0 1 N N N -13.785 -15.449 -63.740 -5.796 -1.736 -2.077 H22 G8N 51 G8N H23 H23 H 0 1 N N N -15.569 -15.241 -63.747 -4.103 -1.310 -1.726 H23 G8N 52 G8N H24 H24 H 0 1 N N N -12.751 -18.836 -56.509 -0.612 -3.062 1.069 H24 G8N 53 G8N H25 H25 H 0 1 N N N -10.339 -16.212 -58.929 0.808 0.910 0.313 H25 G8N 54 G8N H26 H26 H 0 1 N N N -7.159 -21.140 -55.342 5.388 -4.185 -0.573 H26 G8N 55 G8N H27 H27 H 0 1 N N N -6.098 -20.139 -56.077 6.020 -2.628 -0.576 H27 G8N 56 # # 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 G8N C1 N1 SING N N 1 G8N N1 C3 SING N N 2 G8N N1 C2 SING N N 3 G8N C3 C4 SING N N 4 G8N C2 C18 SING N N 5 G8N C4 N2 SING N N 6 G8N C18 N2 SING N N 7 G8N N2 S1 SING N N 8 G8N S1 O2 DOUB N N 9 G8N S1 C5 SING N N 10 G8N S1 O1 DOUB N N 11 G8N C10 C5 DOUB Y N 12 G8N C10 C9 SING Y N 13 G8N C5 C6 SING Y N 14 G8N C9 C8 DOUB Y N 15 G8N C6 C7 DOUB Y N 16 G8N C8 C7 SING Y N 17 G8N C8 C11 SING N N 18 G8N C11 N4 DOUB Y N 19 G8N C11 C12 SING Y N 20 G8N N4 C14 SING Y N 21 G8N C12 N3 DOUB Y N 22 G8N N5 C16 SING N N 23 G8N N5 C15 SING N N 24 G8N C16 C17 SING N N 25 G8N C14 C15 SING N N 26 G8N C14 C13 DOUB Y N 27 G8N N3 C13 SING Y N 28 G8N C15 O3 DOUB N N 29 G8N C13 N6 SING N N 30 G8N C19 O4 SING N N 31 G8N C17 O4 SING N N 32 G8N C2 H2 SING N N 33 G8N C2 H3 SING N N 34 G8N C4 H4 SING N N 35 G8N C4 H5 SING N N 36 G8N N5 H6 SING N N 37 G8N C6 H7 SING N N 38 G8N C10 H8 SING N N 39 G8N C12 H9 SING N N 40 G8N C16 H10 SING N N 41 G8N C16 H11 SING N N 42 G8N C17 H12 SING N N 43 G8N C17 H13 SING N N 44 G8N C18 H14 SING N N 45 G8N C18 H15 SING N N 46 G8N C19 H16 SING N N 47 G8N C19 H17 SING N N 48 G8N C19 H18 SING N N 49 G8N C1 H19 SING N N 50 G8N C1 H20 SING N N 51 G8N C1 H21 SING N N 52 G8N C3 H22 SING N N 53 G8N C3 H23 SING N N 54 G8N C7 H24 SING N N 55 G8N C9 H25 SING N N 56 G8N N6 H26 SING N N 57 G8N N6 H27 SING N N 58 # # 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 G8N InChI InChI 1.03 "InChI=1S/C19H26N6O4S/c1-24-8-10-25(11-9-24)30(27,28)15-5-3-14(4-6-15)16-13-22-18(20)17(23-16)19(26)21-7-12-29-2/h3-6,13H,7-12H2,1-2H3,(H2,20,22)(H,21,26)" G8N InChIKey InChI 1.03 UGPIRDVEWKQIDA-UHFFFAOYSA-N G8N SMILES_CANONICAL CACTVS 3.385 "COCCNC(=O)c1nc(cnc1N)c2ccc(cc2)[S](=O)(=O)N3CCN(C)CC3" G8N SMILES CACTVS 3.385 "COCCNC(=O)c1nc(cnc1N)c2ccc(cc2)[S](=O)(=O)N3CCN(C)CC3" G8N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)NCCOC)N" G8N SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)NCCOC)N" # _pdbx_chem_comp_identifier.comp_id G8N _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-methoxyethyl)-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 G8N "Create component" 2018-09-06 EBI G8N "Initial release" 2019-07-17 RCSB ##