data_KGU # _chem_comp.id KGU _chem_comp.name "~{N}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H36 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-20 _chem_comp.pdbx_modified_date 2018-02-09 _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 456.581 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KGU _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 5MWZ _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 KGU N N1 N 0 1 N N N -7.833 7.644 9.611 -4.486 0.601 -0.220 N KGU 1 KGU CA C1 C 0 1 N N N -6.477 8.209 9.500 -3.401 1.452 0.288 CA KGU 2 KGU C C2 C 0 1 N N N -6.379 9.057 8.223 -2.075 0.784 0.028 C KGU 3 KGU O O1 O 0 1 N N N -5.303 9.167 7.639 -2.038 -0.294 -0.527 O KGU 4 KGU CAA C3 C 0 1 N N N -4.725 9.775 3.333 0.012 -3.762 1.686 CAA KGU 5 KGU CAB C4 C 0 1 N N N -11.024 12.273 2.569 5.470 -0.192 -1.706 CAB KGU 6 KGU CAC C5 C 0 1 N N N -11.168 5.130 10.218 -8.028 -1.676 -0.557 CAC KGU 7 KGU CAG C6 C 0 1 Y N N -6.815 10.701 5.794 0.324 -0.668 0.251 CAG KGU 8 KGU CAH C7 C 0 1 Y N N -9.381 11.686 5.546 2.688 0.784 0.027 CAH KGU 9 KGU CAI C8 C 0 1 N N N -12.199 10.515 9.450 2.526 5.521 0.155 CAI KGU 10 KGU CAJ C9 C 0 1 N N N -10.779 10.512 9.972 1.972 4.885 1.433 CAJ KGU 11 KGU CAK C10 C 0 1 N N N -12.240 9.657 8.205 1.806 4.923 -1.057 CAK KGU 12 KGU CAL C11 C 0 1 N N N -4.830 11.217 3.843 0.305 -3.479 0.212 CAL KGU 13 KGU CAM C12 C 0 1 N N N -10.138 13.258 3.327 5.183 -0.483 -0.231 CAM KGU 14 KGU CAN C13 C 0 1 N N N -9.871 11.201 8.964 2.153 3.367 1.361 CAN KGU 15 KGU CAO C14 C 0 1 N N N -11.397 10.297 7.110 1.992 3.404 -1.057 CAO KGU 16 KGU CAP C15 C 0 1 N N N -9.442 5.983 8.780 -5.659 -1.542 -0.068 CAP KGU 17 KGU CAQ C16 C 0 1 N N N -9.546 6.680 11.083 -6.855 0.428 -0.810 CAQ KGU 18 KGU CAR C17 C 0 1 N N N -8.014 6.507 8.695 -4.573 -0.652 0.542 CAR KGU 19 KGU CAS C18 C 0 1 N N N -8.117 7.200 10.985 -5.769 1.317 -0.200 CAS KGU 20 KGU CAW C19 C 0 1 Y N N -7.759 10.416 6.794 0.292 0.715 0.275 CAW KGU 21 KGU CAX C20 C 0 1 Y N N -9.065 10.903 6.655 1.479 1.444 0.162 CAX KGU 22 KGU CAY C21 C 0 1 N N N -6.559 12.494 2.641 2.728 -3.385 -0.028 CAY KGU 23 KGU CAZ C22 C 0 1 N N N -7.865 12.988 2.514 3.994 -2.608 -0.142 CAZ KGU 24 KGU CBA C23 C 0 1 Y N N -7.144 11.476 4.674 1.538 -1.335 0.121 CBA KGU 25 KGU CBB C24 C 0 1 Y N N -8.440 11.974 4.555 2.724 -0.607 0.013 CBB KGU 26 KGU NAU N2 N 0 1 N N N -7.542 9.654 7.890 -0.931 1.385 0.411 NAU KGU 27 KGU NBC N3 N 0 1 N N N -9.762 5.560 10.153 -6.943 -0.826 -0.048 NBC KGU 28 KGU NBE N4 N 0 1 N N N -10.043 10.700 7.572 1.445 2.843 0.186 NBE KGU 29 KGU NBF N5 N 0 1 N N N -6.218 11.750 3.718 1.558 -2.728 0.098 NBF KGU 30 KGU NBG N6 N 0 1 N N N -8.770 12.727 3.483 3.947 -1.260 -0.119 NBG KGU 31 KGU OAE O2 O 0 1 N N N -5.711 12.735 1.770 2.750 -4.600 -0.049 OAE KGU 32 KGU OAF O3 O 0 1 N N N -8.189 13.642 1.520 5.059 -3.182 -0.257 OAF KGU 33 KGU H2 H2 H 0 1 N N N -5.742 7.392 9.455 -3.428 2.417 -0.218 H2 KGU 34 KGU H3 H3 H 0 1 N N N -6.270 8.841 10.376 -3.528 1.601 1.361 H3 KGU 35 KGU H4 H4 H 0 1 N N N -3.689 9.421 3.443 0.826 -4.347 2.113 H4 KGU 36 KGU H5 H5 H 0 1 N N N -5.397 9.129 3.918 -0.080 -2.819 2.226 H5 KGU 37 KGU H6 H6 H 0 1 N N N -5.014 9.739 2.272 -0.920 -4.321 1.770 H6 KGU 38 KGU H7 H7 H 0 1 N N N -12.036 12.693 2.467 4.644 0.376 -2.132 H7 KGU 39 KGU H8 H8 H 0 1 N N N -10.600 12.092 1.570 6.390 0.386 -1.790 H8 KGU 40 KGU H9 H9 H 0 1 N N N -11.075 11.324 3.123 5.581 -1.132 -2.246 H9 KGU 41 KGU H10 H10 H 0 1 N N N -11.408 4.814 11.244 -8.114 -2.566 0.067 H10 KGU 42 KGU H11 H11 H 0 1 N N N -11.821 5.967 9.930 -8.966 -1.122 -0.531 H11 KGU 43 KGU H12 H12 H 0 1 N N N -11.326 4.288 9.528 -7.807 -1.971 -1.582 H12 KGU 44 KGU H13 H13 H 0 1 N N N -5.812 10.314 5.891 -0.594 -1.230 0.338 H13 KGU 45 KGU H14 H14 H 0 1 N N N -10.382 12.081 5.450 3.604 1.349 -0.061 H14 KGU 46 KGU H15 H15 H 0 1 N N N -12.505 11.543 9.205 2.360 6.598 0.183 H15 KGU 47 KGU H16 H16 H 0 1 N N N -12.877 10.102 10.211 3.595 5.319 0.081 H16 KGU 48 KGU H17 H17 H 0 1 N N N -10.444 9.475 10.119 2.510 5.275 2.297 H17 KGU 49 KGU H18 H18 H 0 1 N N N -10.739 11.050 10.931 0.912 5.121 1.527 H18 KGU 50 KGU H19 H19 H 0 1 N N N -13.280 9.565 7.859 0.743 5.160 -1.002 H19 KGU 51 KGU H20 H20 H 0 1 N N N -11.841 8.658 8.436 2.225 5.341 -1.972 H20 KGU 52 KGU H21 H21 H 0 1 N N N -4.533 11.243 4.902 0.397 -4.422 -0.328 H21 KGU 53 KGU H22 H22 H 0 1 N N N -4.151 11.852 3.256 -0.509 -2.894 -0.215 H22 KGU 54 KGU H23 H23 H 0 1 N N N -10.095 14.205 2.770 6.010 -1.052 0.194 H23 KGU 55 KGU H24 H24 H 0 1 N N N -10.570 13.438 4.323 5.072 0.457 0.309 H24 KGU 56 KGU H25 H25 H 0 1 N N N -8.826 11.037 9.267 3.214 3.131 1.281 H25 KGU 57 KGU H26 H26 H 0 1 N N N -10.091 12.279 8.976 1.746 2.909 2.263 H26 KGU 58 KGU H27 H27 H 0 1 N N N -11.922 11.192 6.743 1.468 2.974 -1.911 H27 KGU 59 KGU H28 H28 H 0 1 N N N -11.285 9.575 6.288 3.054 3.168 -1.125 H28 KGU 60 KGU H29 H29 H 0 1 N N N -10.137 6.780 8.477 -5.395 -1.786 -1.096 H29 KGU 61 KGU H30 H30 H 0 1 N N N -9.552 5.123 8.103 -5.746 -2.460 0.513 H30 KGU 62 KGU H31 H31 H 0 1 N N N -10.243 7.494 10.835 -7.814 0.945 -0.770 H31 KGU 63 KGU H32 H32 H 0 1 N N N -9.735 6.336 12.111 -6.604 0.206 -1.847 H32 KGU 64 KGU H33 H33 H 0 1 N N N -7.315 5.703 8.971 -3.615 -1.170 0.502 H33 KGU 65 KGU H34 H34 H 0 1 N N N -7.808 6.834 7.665 -4.824 -0.431 1.579 H34 KGU 66 KGU H35 H35 H 0 1 N N N -7.418 6.396 11.259 -6.034 1.561 0.828 H35 KGU 67 KGU H36 H36 H 0 1 N N N -7.990 8.048 11.675 -5.682 2.235 -0.781 H36 KGU 68 KGU H37 H37 H 0 1 N N N -8.315 9.521 8.511 -0.955 2.281 0.781 H37 KGU 69 # 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 KGU OAF CAZ DOUB N N 1 KGU OAE CAY DOUB N N 2 KGU CAZ CAY SING N N 3 KGU CAZ NBG SING N N 4 KGU CAB CAM SING N N 5 KGU CAY NBF SING N N 6 KGU CAM NBG SING N N 7 KGU CAA CAL SING N N 8 KGU NBG CBB SING N N 9 KGU NBF CAL SING N N 10 KGU NBF CBA SING N N 11 KGU CBB CBA DOUB Y N 12 KGU CBB CAH SING Y N 13 KGU CBA CAG SING Y N 14 KGU CAH CAX DOUB Y N 15 KGU CAG CAW DOUB Y N 16 KGU CAX CAW SING Y N 17 KGU CAX NBE SING N N 18 KGU CAW NAU SING N N 19 KGU CAO NBE SING N N 20 KGU CAO CAK SING N N 21 KGU NBE CAN SING N N 22 KGU O C DOUB N N 23 KGU NAU C SING N N 24 KGU CAK CAI SING N N 25 KGU C CA SING N N 26 KGU CAR CAP SING N N 27 KGU CAR N SING N N 28 KGU CAP NBC SING N N 29 KGU CAN CAJ SING N N 30 KGU CAI CAJ SING N N 31 KGU CA N SING N N 32 KGU N CAS SING N N 33 KGU NBC CAC SING N N 34 KGU NBC CAQ SING N N 35 KGU CAS CAQ SING N N 36 KGU CA H2 SING N N 37 KGU CA H3 SING N N 38 KGU CAA H4 SING N N 39 KGU CAA H5 SING N N 40 KGU CAA H6 SING N N 41 KGU CAB H7 SING N N 42 KGU CAB H8 SING N N 43 KGU CAB H9 SING N N 44 KGU CAC H10 SING N N 45 KGU CAC H11 SING N N 46 KGU CAC H12 SING N N 47 KGU CAG H13 SING N N 48 KGU CAH H14 SING N N 49 KGU CAI H15 SING N N 50 KGU CAI H16 SING N N 51 KGU CAJ H17 SING N N 52 KGU CAJ H18 SING N N 53 KGU CAK H19 SING N N 54 KGU CAK H20 SING N N 55 KGU CAL H21 SING N N 56 KGU CAL H22 SING N N 57 KGU CAM H23 SING N N 58 KGU CAM H24 SING N N 59 KGU CAN H25 SING N N 60 KGU CAN H26 SING N N 61 KGU CAO H27 SING N N 62 KGU CAO H28 SING N N 63 KGU CAP H29 SING N N 64 KGU CAP H30 SING N N 65 KGU CAQ H31 SING N N 66 KGU CAQ H32 SING N N 67 KGU CAR H33 SING N N 68 KGU CAR H34 SING N N 69 KGU CAS H35 SING N N 70 KGU CAS H36 SING N N 71 KGU NAU H37 SING N N 72 # 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 KGU InChI InChI 1.03 "InChI=1S/C24H36N6O3/c1-4-29-20-15-18(25-22(31)17-27-13-11-26(3)12-14-27)19(28-9-7-6-8-10-28)16-21(20)30(5-2)24(33)23(29)32/h15-16H,4-14,17H2,1-3H3,(H,25,31)" KGU InChIKey InChI 1.03 IHQSAARJTQITPM-UHFFFAOYSA-N KGU SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)C(=O)N(CC)c2cc(N3CCCCC3)c(NC(=O)CN4CCN(C)CC4)cc12" KGU SMILES CACTVS 3.385 "CCN1C(=O)C(=O)N(CC)c2cc(N3CCCCC3)c(NC(=O)CN4CCN(C)CC4)cc12" KGU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2cc(c(cc2N(C(=O)C1=O)CC)N3CCCCC3)NC(=O)CN4CCN(CC4)C" KGU SMILES "OpenEye OEToolkits" 2.0.6 "CCN1c2cc(c(cc2N(C(=O)C1=O)CC)N3CCCCC3)NC(=O)CN4CCN(CC4)C" # 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 KGU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KGU "Create component" 2017-01-20 EBI KGU "Initial release" 2018-02-14 RCSB #