data_9LT # _chem_comp.id 9LT _chem_comp.name "1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 F N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-02 _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 421.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9LT _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 5O5F _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 9LT CAA C1 C 0 1 N N N 16.232 3.400 -7.885 -5.183 3.267 -0.060 CAA 9LT 1 9LT CAB C2 C 0 1 N N N 10.023 4.115 2.036 4.295 -3.266 0.821 CAB 9LT 2 9LT CAG C3 C 0 1 Y N N 11.660 8.162 0.100 5.550 1.751 1.757 CAG 9LT 3 9LT CAH C4 C 0 1 Y N N 13.177 2.443 2.500 3.691 -2.184 -2.564 CAH 9LT 4 9LT CAI C5 C 0 1 Y N N 12.928 8.505 0.551 5.402 2.828 0.904 CAI 9LT 5 9LT CAJ C6 C 0 1 Y N N 11.355 6.832 -0.169 4.713 0.656 1.642 CAJ 9LT 6 9LT CAK C7 C 0 1 Y N N 14.446 3.004 -3.508 -1.189 0.817 -0.285 CAK 9LT 7 9LT CAL C8 C 0 1 Y N N 15.067 2.669 -4.719 -2.469 1.242 -0.550 CAL 9LT 8 9LT CAM C9 C 0 1 Y N N 11.949 2.757 2.920 4.192 -3.088 -1.700 CAM 9LT 9 9LT CAN C10 C 0 1 Y N N 13.587 6.188 0.463 3.572 1.717 -0.176 CAN 9LT 10 9LT CAO C11 C 0 1 Y N N 12.501 1.779 -4.173 -2.060 -1.225 0.673 CAO 9LT 11 9LT CAP C12 C 0 1 N N N 16.334 2.050 -7.148 -5.047 2.185 -1.133 CAP 9LT 12 9LT CAT C13 C 0 1 N N N 12.456 2.851 -2.035 0.403 -0.880 0.606 CAT 9LT 13 9LT CAU C14 C 0 1 Y N N 13.887 7.517 0.737 4.412 2.811 -0.065 CAU 9LT 14 9LT CAV C15 C 0 1 Y N N 13.157 2.546 -3.220 -0.973 -0.422 0.327 CAV 9LT 15 9LT CAW C16 C 0 1 Y N N 12.321 5.845 0.009 3.728 0.637 0.673 CAW 9LT 16 9LT CAX C17 C 0 1 Y N N 12.271 3.676 1.016 3.293 -1.436 -0.580 CAX 9LT 17 9LT CAY C18 C 0 1 N N N 13.023 0.354 -7.495 -5.689 -1.205 0.479 CAY 9LT 18 9LT CAZ C19 C 0 1 N N N 14.314 0.799 -7.762 -5.909 0.118 -0.174 CAZ 9LT 19 9LT CBA C20 C 0 1 Y N N 13.107 1.450 -5.377 -3.351 -0.798 0.400 CBA 9LT 20 9LT CBB C21 C 0 1 Y N N 14.394 1.889 -5.669 -3.559 0.442 -0.212 CBB 9LT 21 9LT CBC C22 C 0 1 N N R 12.020 4.508 -0.254 2.817 -0.557 0.548 CBC 9LT 22 9LT FAF F1 F 0 1 N N N 15.119 7.840 1.176 4.266 3.863 -0.900 FAF 9LT 23 9LT NAQ N1 N 0 1 Y N N 13.383 3.017 1.315 3.148 -1.186 -1.852 NAQ 9LT 24 9LT NAR N2 N 0 1 N N N 12.761 4.024 -1.446 1.452 -0.103 0.271 NAR 9LT 25 9LT NAS N3 N 0 1 N N N 12.407 0.669 -6.295 -4.430 -1.606 0.748 NAS 9LT 26 9LT NBD N4 N 0 1 Y N N 11.381 3.527 1.993 3.934 -2.616 -0.441 NBD 9LT 27 9LT NBE N5 N 0 1 N N N 14.973 1.557 -6.848 -4.845 0.884 -0.491 NBE 9LT 28 9LT OAC O1 O 0 1 N N N 11.527 2.140 -1.624 0.589 -1.957 1.138 OAC 9LT 29 9LT OAD O2 O 0 1 N N N 12.413 -0.327 -8.321 -6.635 -1.905 0.780 OAD 9LT 30 9LT OAE O3 O 0 1 N N N 14.839 0.498 -8.842 -7.035 0.502 -0.418 OAE 9LT 31 9LT H1 H1 H 0 1 N N N 17.242 3.772 -8.111 -5.333 4.235 -0.537 H1 9LT 32 9LT H2 H2 H 0 1 N N N 15.673 3.264 -8.823 -6.037 3.040 0.579 H2 9LT 33 9LT H3 H3 H 0 1 N N N 15.708 4.127 -7.247 -4.276 3.296 0.544 H3 9LT 34 9LT H4 H4 H 0 1 N N N 9.523 3.815 2.969 3.482 -3.918 1.140 H4 9LT 35 9LT H5 H5 H 0 1 N N N 10.097 5.212 1.996 5.200 -3.857 0.680 H5 9LT 36 9LT H6 H6 H 0 1 N N N 9.440 3.755 1.175 4.473 -2.507 1.583 H6 9LT 37 9LT H7 H7 H 0 1 N N N 10.911 8.927 -0.042 6.322 1.763 2.512 H7 9LT 38 9LT H8 H8 H 0 1 N N N 13.886 1.826 3.032 3.725 -2.250 -3.642 H8 9LT 39 9LT H9 H9 H 0 1 N N N 13.168 9.538 0.757 6.057 3.681 0.992 H9 9LT 40 9LT H10 H10 H 0 1 N N N 10.368 6.564 -0.516 4.829 -0.184 2.310 H10 9LT 41 9LT H11 H11 H 0 1 N N N 14.968 3.621 -2.791 -0.348 1.439 -0.553 H11 9LT 42 9LT H12 H12 H 0 1 N N N 16.070 3.014 -4.921 -2.631 2.200 -1.023 H12 9LT 43 9LT H13 H13 H 0 1 N N N 11.496 2.442 3.848 4.699 -4.007 -1.952 H13 9LT 44 9LT H14 H14 H 0 1 N N N 14.337 5.424 0.603 2.799 1.703 -0.931 H14 9LT 45 9LT H15 H15 H 0 1 N N N 11.498 1.431 -3.973 -1.896 -2.182 1.145 H15 9LT 46 9LT H16 H16 H 0 1 N N N 16.857 1.322 -7.785 -5.954 2.156 -1.737 H16 9LT 47 9LT H17 H17 H 0 1 N N N 16.892 2.184 -6.210 -4.193 2.412 -1.771 H17 9LT 48 9LT H18 H18 H 0 1 N N N 10.946 4.428 -0.479 2.830 -1.123 1.480 H18 9LT 49 9LT H19 H19 H 0 1 N N N 13.503 4.581 -1.820 1.303 0.756 -0.153 H19 9LT 50 9LT H20 H20 H 0 1 N N N 11.483 0.344 -6.092 -4.276 -2.464 1.173 H20 9LT 51 # 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 9LT OAE CAZ DOUB N N 1 9LT OAD CAY DOUB N N 2 9LT CAA CAP SING N N 3 9LT CAZ CAY SING N N 4 9LT CAZ NBE SING N N 5 9LT CAY NAS SING N N 6 9LT CAP NBE SING N N 7 9LT NBE CBB SING N N 8 9LT NAS CBA SING N N 9 9LT CBB CBA DOUB Y N 10 9LT CBB CAL SING Y N 11 9LT CBA CAO SING Y N 12 9LT CAL CAK DOUB Y N 13 9LT CAO CAV DOUB Y N 14 9LT CAK CAV SING Y N 15 9LT CAV CAT SING N N 16 9LT CAT OAC DOUB N N 17 9LT CAT NAR SING N N 18 9LT NAR CBC SING N N 19 9LT CBC CAW SING N N 20 9LT CBC CAX SING N N 21 9LT CAJ CAW DOUB Y N 22 9LT CAJ CAG SING Y N 23 9LT CAW CAN SING Y N 24 9LT CAG CAI DOUB Y N 25 9LT CAN CAU DOUB Y N 26 9LT CAI CAU SING Y N 27 9LT CAU FAF SING N N 28 9LT CAX NAQ DOUB Y N 29 9LT CAX NBD SING Y N 30 9LT NAQ CAH SING Y N 31 9LT NBD CAB SING N N 32 9LT NBD CAM SING Y N 33 9LT CAH CAM DOUB Y N 34 9LT CAA H1 SING N N 35 9LT CAA H2 SING N N 36 9LT CAA H3 SING N N 37 9LT CAB H4 SING N N 38 9LT CAB H5 SING N N 39 9LT CAB H6 SING N N 40 9LT CAG H7 SING N N 41 9LT CAH H8 SING N N 42 9LT CAI H9 SING N N 43 9LT CAJ H10 SING N N 44 9LT CAK H11 SING N N 45 9LT CAL H12 SING N N 46 9LT CAM H13 SING N N 47 9LT CAN H14 SING N N 48 9LT CAO H15 SING N N 49 9LT CAP H16 SING N N 50 9LT CAP H17 SING N N 51 9LT CBC H18 SING N N 52 9LT NAR H19 SING N N 53 9LT NAS H20 SING N N 54 # 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 9LT InChI InChI 1.03 "InChI=1S/C22H20FN5O3/c1-3-28-17-8-7-14(12-16(17)25-21(30)22(28)31)20(29)26-18(19-24-9-10-27(19)2)13-5-4-6-15(23)11-13/h4-12,18H,3H2,1-2H3,(H,25,30)(H,26,29)/t18-/m1/s1" 9LT InChIKey InChI 1.03 ORFTXHBAJDABTM-GOSISDBHSA-N 9LT SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[C@H](c3cccc(F)c3)c4nccn4C" 9LT SMILES CACTVS 3.385 "CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[CH](c3cccc(F)c3)c4nccn4C" 9LT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(cc2NC(=O)C1=O)C(=O)N[C@H](c3cccc(c3)F)c4nccn4C" 9LT SMILES "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(cc2NC(=O)C1=O)C(=O)NC(c3cccc(c3)F)c4nccn4C" # 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 9LT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-6-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 9LT "Create component" 2017-06-02 EBI 9LT "Initial release" 2018-06-13 RCSB #