data_9KW # _chem_comp.id 9KW _chem_comp.name "~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-31 _chem_comp.pdbx_modified_date 2018-06-08 _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 484.568 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9KW _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 5O4S _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 9KW C4 C1 C 0 1 Y N N 20.580 -0.487 9.097 -2.760 -0.127 0.491 C4 9KW 1 9KW C14 C2 C 0 1 Y N N 26.502 2.231 9.503 2.149 2.499 0.743 C14 9KW 2 9KW C5 C3 C 0 1 Y N N 21.351 -0.081 8.016 -2.074 -1.332 0.608 C5 9KW 3 9KW C6 C4 C 0 1 Y N N 22.677 -0.479 7.885 -1.008 -1.607 -0.231 C6 9KW 4 9KW C11 C5 C 0 1 Y N N 23.239 -1.321 8.850 -0.620 -0.674 -1.197 C11 9KW 5 9KW C7 C6 C 0 1 N N N 23.812 1.393 6.898 -1.198 -3.958 -0.419 C7 9KW 6 9KW C8 C7 C 0 1 N N N 24.741 1.763 5.773 -0.392 -5.257 -0.336 C8 9KW 7 9KW C9 C8 C 0 1 N N N 23.897 0.077 4.420 1.061 -4.272 1.294 C9 9KW 8 9KW C10 C9 C 0 1 N N N 22.941 -0.372 5.496 0.269 -2.963 1.227 C10 9KW 9 9KW C12 C10 C 0 1 Y N N 25.925 0.044 10.253 2.199 0.939 -1.066 C12 9KW 10 9KW C13 C11 C 0 1 Y N N 26.340 0.885 9.238 1.576 1.978 -0.398 C13 9KW 11 9KW N1 N1 N 0 1 N N N 19.239 -0.076 9.227 -3.831 0.138 1.342 N1 9KW 12 9KW N2 N2 N 0 1 N N N 23.474 -0.029 6.816 -0.319 -2.820 -0.113 N2 9KW 13 9KW C3 C12 C 0 1 N N N 18.656 0.824 8.235 -4.230 -0.851 2.346 C3 9KW 14 9KW N3 N3 N 0 1 N N N 24.580 -1.769 8.719 0.458 -0.954 -2.046 N3 9KW 15 9KW N N4 N 0 1 N N N 20.367 -1.733 11.177 -3.042 2.019 -0.594 N 9KW 16 9KW C C13 C 0 1 N N N 20.974 -2.514 12.251 -2.620 2.990 -1.607 C 9KW 17 9KW O O1 O 0 1 N N N 18.347 -1.785 12.246 -4.673 3.358 0.111 O 9KW 18 9KW C1 C14 C 0 1 N N N 19.043 -1.382 11.323 -4.082 2.301 0.217 C1 9KW 19 9KW C15 C15 C 0 1 Y N N 26.261 2.756 10.771 3.345 1.987 1.230 C15 9KW 20 9KW C16 C16 C 0 1 N N N 26.354 4.244 10.999 3.920 2.611 2.474 C16 9KW 21 9KW C17 C17 C 0 1 N N N 26.436 4.614 12.464 4.960 1.689 3.106 C17 9KW 22 9KW C18 C18 C 0 1 N N N 25.353 3.884 13.237 5.962 1.275 2.022 C18 9KW 23 9KW C19 C19 C 0 1 N N N 25.651 2.400 13.208 5.254 0.338 1.045 C19 9KW 24 9KW C2 C20 C 0 1 N N N 18.434 -0.477 10.267 -4.500 1.305 1.242 C2 9KW 25 9KW C20 C21 C 0 1 Y N N 25.869 1.889 11.806 3.961 0.948 0.570 C20 9KW 26 9KW C21 C22 C 0 1 Y N N 25.697 0.535 11.527 3.382 0.423 -0.579 C21 9KW 27 9KW C22 C23 C 0 1 Y N N 22.471 -1.731 9.936 -1.300 0.525 -1.315 C22 9KW 28 9KW C23 C24 C 0 1 Y N N 21.149 -1.323 10.079 -2.368 0.807 -0.470 C23 9KW 29 9KW O1 O2 O 0 1 N N N 17.258 -0.143 10.360 -5.435 1.540 1.982 O1 9KW 30 9KW O2 O3 O 0 1 N N N 24.166 1.469 4.508 0.198 -5.363 0.962 O2 9KW 31 9KW O3 O4 O 0 1 N N N 26.883 -2.196 9.378 0.648 1.284 -3.070 O3 9KW 32 9KW O4 O5 O 0 1 N N N 25.113 -2.262 11.104 2.529 -0.353 -3.247 O4 9KW 33 9KW S S1 S 0 1 N N N 25.674 -1.667 9.930 1.474 0.264 -2.523 S 9KW 34 9KW H1 H1 H 0 1 N N N 26.822 2.891 8.710 1.665 3.314 1.261 H1 9KW 35 9KW H2 H2 H 0 1 N N N 20.912 0.556 7.262 -2.372 -2.053 1.354 H2 9KW 36 9KW H3 H3 H 0 1 N N N 24.305 1.596 7.860 -1.602 -3.845 -1.425 H3 9KW 37 9KW H4 H4 H 0 1 N N N 22.892 1.992 6.824 -2.016 -3.990 0.300 H4 9KW 38 9KW H5 H5 H 0 1 N N N 25.677 1.196 5.881 -1.053 -6.107 -0.506 H5 9KW 39 9KW H6 H6 H 0 1 N N N 24.956 2.840 5.826 0.392 -5.248 -1.093 H6 9KW 40 9KW H7 H7 H 0 1 N N N 23.455 -0.140 3.436 1.888 -4.234 0.584 H7 9KW 41 9KW H8 H8 H 0 1 N N N 24.841 -0.477 4.528 1.452 -4.410 2.302 H8 9KW 42 9KW H9 H9 H 0 1 N N N 21.972 0.128 5.354 -0.525 -2.979 1.974 H9 9KW 43 9KW H10 H10 H 0 1 N N N 22.805 -1.462 5.430 0.937 -2.124 1.423 H10 9KW 44 9KW H11 H11 H 0 1 N N N 26.535 0.495 8.250 0.645 2.379 -0.770 H11 9KW 45 9KW H12 H12 H 0 1 N N N 17.609 1.033 8.499 -3.685 -0.669 3.272 H12 9KW 46 9KW H13 H13 H 0 1 N N N 19.224 1.766 8.216 -5.301 -0.768 2.532 H13 9KW 47 9KW H14 H14 H 0 1 N N N 18.696 0.351 7.243 -4.001 -1.852 1.981 H14 9KW 48 9KW H15 H15 H 0 1 N N N 24.525 -2.738 8.478 0.611 -1.861 -2.354 H15 9KW 49 9KW H16 H16 H 0 1 N N N 20.215 -2.740 13.015 -3.260 3.871 -1.555 H16 9KW 50 9KW H17 H17 H 0 1 N N N 21.372 -3.454 11.841 -1.586 3.280 -1.423 H17 9KW 51 9KW H18 H18 H 0 1 N N N 21.792 -1.937 12.706 -2.701 2.540 -2.597 H18 9KW 52 9KW H19 H19 H 0 1 N N N 27.254 4.621 10.491 4.391 3.560 2.216 H19 9KW 53 9KW H20 H20 H 0 1 N N N 25.462 4.721 10.566 3.118 2.792 3.190 H20 9KW 54 9KW H21 H21 H 0 1 N N N 27.422 4.329 12.859 5.482 2.216 3.905 H21 9KW 55 9KW H22 H22 H 0 1 N N N 26.296 5.699 12.575 4.469 0.803 3.510 H22 9KW 56 9KW H23 H23 H 0 1 N N N 25.339 4.238 14.278 6.316 2.159 1.492 H23 9KW 57 9KW H24 H24 H 0 1 N N N 24.374 4.074 12.772 6.806 0.759 2.479 H24 9KW 58 9KW H25 H25 H 0 1 N N N 24.803 1.860 13.654 5.902 0.157 0.187 H25 9KW 59 9KW H26 H26 H 0 1 N N N 26.559 2.210 13.799 5.043 -0.608 1.542 H26 9KW 60 9KW H27 H27 H 0 1 N N N 25.383 -0.138 12.312 3.868 -0.387 -1.101 H27 9KW 61 9KW H28 H28 H 0 1 N N N 22.910 -2.378 10.681 -0.999 1.245 -2.062 H28 9KW 62 # 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 9KW C9 O2 SING N N 1 9KW C9 C10 SING N N 2 9KW O2 C8 SING N N 3 9KW C10 N2 SING N N 4 9KW C8 C7 SING N N 5 9KW N2 C7 SING N N 6 9KW N2 C6 SING N N 7 9KW C6 C5 DOUB Y N 8 9KW C6 C11 SING Y N 9 9KW C5 C4 SING Y N 10 9KW C3 N1 SING N N 11 9KW N3 C11 SING N N 12 9KW N3 S SING N N 13 9KW C11 C22 DOUB Y N 14 9KW C4 N1 SING N N 15 9KW C4 C23 DOUB Y N 16 9KW N1 C2 SING N N 17 9KW C13 C14 DOUB Y N 18 9KW C13 C12 SING Y N 19 9KW O3 S DOUB N N 20 9KW C14 C15 SING Y N 21 9KW S C12 SING N N 22 9KW S O4 DOUB N N 23 9KW C22 C23 SING Y N 24 9KW C23 N SING N N 25 9KW C12 C21 DOUB Y N 26 9KW C2 O1 DOUB N N 27 9KW C2 C1 SING N N 28 9KW C15 C16 SING N N 29 9KW C15 C20 DOUB Y N 30 9KW C16 C17 SING N N 31 9KW N C1 SING N N 32 9KW N C SING N N 33 9KW C1 O DOUB N N 34 9KW C21 C20 SING Y N 35 9KW C20 C19 SING N N 36 9KW C17 C18 SING N N 37 9KW C19 C18 SING N N 38 9KW C14 H1 SING N N 39 9KW C5 H2 SING N N 40 9KW C7 H3 SING N N 41 9KW C7 H4 SING N N 42 9KW C8 H5 SING N N 43 9KW C8 H6 SING N N 44 9KW C9 H7 SING N N 45 9KW C9 H8 SING N N 46 9KW C10 H9 SING N N 47 9KW C10 H10 SING N N 48 9KW C13 H11 SING N N 49 9KW C3 H12 SING N N 50 9KW C3 H13 SING N N 51 9KW C3 H14 SING N N 52 9KW N3 H15 SING N N 53 9KW C H16 SING N N 54 9KW C H17 SING N N 55 9KW C H18 SING N N 56 9KW C16 H19 SING N N 57 9KW C16 H20 SING N N 58 9KW C17 H21 SING N N 59 9KW C17 H22 SING N N 60 9KW C18 H23 SING N N 61 9KW C18 H24 SING N N 62 9KW C19 H25 SING N N 63 9KW C19 H26 SING N N 64 9KW C21 H27 SING N N 65 9KW C22 H28 SING N N 66 # 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 9KW InChI InChI 1.03 "InChI=1S/C24H28N4O5S/c1-26-21-14-19(25-34(31,32)18-8-7-16-5-3-4-6-17(16)13-18)20(28-9-11-33-12-10-28)15-22(21)27(2)24(30)23(26)29/h7-8,13-15,25H,3-6,9-12H2,1-2H3" 9KW InChIKey InChI 1.03 HKFDPIBCGYGLOO-UHFFFAOYSA-N 9KW SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C(=O)N(C)c2cc(N3CCOCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12" 9KW SMILES CACTVS 3.385 "CN1C(=O)C(=O)N(C)c2cc(N3CCOCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12" 9KW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCOCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5" 9KW SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCOCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 9KW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9KW "Create component" 2017-05-31 EBI 9KW "Initial release" 2018-06-13 RCSB #