data_JGK # _chem_comp.id JGK _chem_comp.name "~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-22 _chem_comp.pdbx_modified_date 2020-03-13 _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 445.467 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JGK _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 6QST _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 JGK C2 C1 C 0 1 Y N N 11.951 -2.512 19.406 2.335 -0.907 -0.070 C2 JGK 1 JGK C3 C2 C 0 1 Y N N 12.728 -2.958 20.485 3.433 -0.396 -0.748 C3 JGK 2 JGK C4 C3 C 0 1 Y N N 13.362 -4.211 20.485 4.660 -1.064 -0.686 C4 JGK 3 JGK C5 C4 C 0 1 Y N N 13.221 -5.037 19.367 4.775 -2.245 0.059 C5 JGK 4 JGK C6 C5 C 0 1 Y N N 12.465 -4.605 18.288 3.683 -2.748 0.730 C6 JGK 5 JGK C7 C6 C 0 1 N N N 14.166 -4.648 21.560 5.826 -0.529 -1.402 C7 JGK 6 JGK C10 C7 C 0 1 N N N 10.452 -4.574 15.673 0.279 -4.206 2.747 C10 JGK 7 JGK C11 C8 C 0 1 Y N N 11.377 -1.232 19.517 1.030 -0.204 -0.131 C11 JGK 8 JGK C12 C9 C 0 1 Y N N 10.403 -0.962 20.487 0.962 1.162 0.130 C12 JGK 9 JGK C14 C10 C 0 1 Y N N 10.344 1.357 19.823 -1.418 1.110 -0.248 C14 JGK 10 JGK C16 C11 C 0 1 Y N N 11.846 -0.173 18.730 -0.127 -0.908 -0.455 C16 JGK 11 JGK C18 C12 C 0 1 Y N N 9.030 0.481 22.893 -0.061 3.983 1.612 C18 JGK 12 JGK C19 C13 C 0 1 Y N N 7.697 1.129 21.312 -0.683 4.286 -0.501 C19 JGK 13 JGK C20 C14 C 0 1 N N N 7.077 1.465 19.954 -1.074 4.150 -1.950 C20 JGK 14 JGK C21 C15 C 0 1 N N N 12.261 2.428 16.955 -3.682 -0.633 -0.264 C21 JGK 15 JGK C1 C16 C 0 1 Y N N 11.840 -3.352 18.299 2.460 -2.092 0.668 C1 JGK 16 JGK C13 C17 C 0 1 Y N N 9.859 0.328 20.638 -0.263 1.819 0.072 C13 JGK 17 JGK C15 C18 C 0 1 Y N N 11.298 1.118 18.840 -1.347 -0.251 -0.513 C15 JGK 18 JGK C17 C19 C 0 1 Y N N 8.904 0.612 21.553 -0.339 3.275 0.350 C17 JGK 19 JGK C22 C20 C 0 1 Y N N 11.998 1.646 15.898 -4.878 -1.439 -0.528 C22 JGK 20 JGK C23 C21 C 0 1 Y N N 11.911 1.051 13.811 -6.193 -3.001 -1.330 C23 JGK 21 JGK C24 C22 C 0 1 Y N N 11.326 0.105 14.552 -6.956 -2.225 -0.529 C24 JGK 22 JGK C25 C23 C 0 1 Y N N 11.371 0.475 15.832 -6.123 -1.220 -0.013 C25 JGK 23 JGK C8 C24 C 0 1 N N N 14.449 -3.624 22.696 5.674 0.674 -2.296 C8 JGK 24 JGK C9 C25 C 0 1 N N N 11.493 -3.515 16.034 1.590 -3.798 2.072 C9 JGK 25 JGK N1 N1 N 0 1 Y N N 7.894 0.888 23.478 -0.268 5.248 1.350 N1 JGK 26 JGK N2 N2 N 0 1 N N N 10.043 0.030 23.661 0.331 3.426 2.823 N2 JGK 27 JGK N3 N3 N 0 1 N N N 11.763 2.199 18.191 -2.508 -0.960 -0.839 N3 JGK 28 JGK O1 O1 O 0 1 N N N 14.727 -5.752 21.544 6.910 -1.057 -1.274 O1 JGK 29 JGK O2 O2 O 0 1 N N N 11.088 -2.895 17.257 1.389 -2.593 1.331 O2 JGK 30 JGK O3 O3 O 0 1 Y N N 7.030 1.309 22.474 -0.602 5.422 0.203 O3 JGK 31 JGK O4 O4 O 0 1 Y N N 12.330 2.034 14.617 -4.942 -2.523 -1.328 O4 JGK 32 JGK O5 O5 O 0 1 N N N 12.806 3.512 16.738 -3.749 0.331 0.476 O5 JGK 33 JGK H1 H1 H 0 1 N N N 12.843 -2.316 21.346 3.340 0.514 -1.322 H1 JGK 34 JGK H2 H2 H 0 1 N N N 13.698 -6.006 19.343 5.722 -2.761 0.107 H2 JGK 35 JGK H3 H3 H 0 1 N N N 12.356 -5.245 17.425 3.775 -3.661 1.299 H3 JGK 36 JGK H4 H4 H 0 1 N N N 10.741 -5.067 14.733 0.432 -5.125 3.312 H4 JGK 37 JGK H5 H5 H 0 1 N N N 10.396 -5.322 16.478 -0.045 -3.414 3.422 H5 JGK 38 JGK H6 H6 H 0 1 N N N 9.470 -4.095 15.549 -0.485 -4.370 1.987 H6 JGK 39 JGK H7 H7 H 0 1 N N N 10.063 -1.759 21.132 1.859 1.710 0.378 H7 JGK 40 JGK H8 H8 H 0 1 N N N 9.969 2.360 19.961 -2.370 1.619 -0.293 H8 JGK 41 JGK H9 H9 H 0 1 N N N 12.644 -0.351 18.025 -0.074 -1.967 -0.662 H9 JGK 42 JGK H10 H10 H 0 1 N N N 6.058 1.853 20.101 -2.152 4.013 -2.024 H10 JGK 43 JGK H11 H11 H 0 1 N N N 7.690 2.227 19.450 -0.783 5.051 -2.490 H11 JGK 44 JGK H12 H12 H 0 1 N N N 7.038 0.557 19.334 -0.567 3.287 -2.383 H12 JGK 45 JGK H13 H13 H 0 1 N N N 12.027 1.026 12.738 -6.536 -3.865 -1.880 H13 JGK 46 JGK H14 H14 H 0 1 N N N 10.889 -0.808 14.176 -8.009 -2.353 -0.326 H14 JGK 47 JGK H15 H15 H 0 1 N N N 10.969 -0.079 16.668 -6.411 -0.427 0.662 H15 JGK 48 JGK H16 H16 H 0 1 N N N 15.176 -4.051 23.402 4.658 1.060 -2.216 H16 JGK 49 JGK H17 H17 H 0 1 N N N 14.858 -2.699 22.263 6.380 1.446 -1.989 H17 JGK 50 JGK H18 H18 H 0 1 N N N 13.513 -3.397 23.227 5.874 0.388 -3.328 H18 JGK 51 JGK H19 H19 H 0 1 N N N 12.477 -3.988 16.164 2.354 -3.634 2.832 H19 JGK 52 JGK H20 H20 H 0 1 N N N 11.551 -2.761 15.235 1.913 -4.590 1.397 H20 JGK 53 JGK H21 H21 H 0 1 N N N 9.775 0.070 24.624 0.481 3.996 3.593 H21 JGK 54 JGK H22 H22 H 0 1 N N N 10.254 -0.915 23.412 0.453 2.467 2.899 H22 JGK 55 JGK H23 H23 H 0 1 N N N 11.734 3.026 18.753 -2.468 -1.687 -1.480 H23 JGK 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 JGK C23 C24 DOUB Y N 1 JGK C23 O4 SING Y N 2 JGK C24 C25 SING Y N 3 JGK O4 C22 SING Y N 4 JGK C10 C9 SING N N 5 JGK C25 C22 DOUB Y N 6 JGK C22 C21 SING N N 7 JGK C9 O2 SING N N 8 JGK O5 C21 DOUB N N 9 JGK C21 N3 SING N N 10 JGK O2 C1 SING N N 11 JGK N3 C15 SING N N 12 JGK C6 C1 DOUB Y N 13 JGK C6 C5 SING Y N 14 JGK C1 C2 SING Y N 15 JGK C16 C15 DOUB Y N 16 JGK C16 C11 SING Y N 17 JGK C15 C14 SING Y N 18 JGK C5 C4 DOUB Y N 19 JGK C2 C11 SING N N 20 JGK C2 C3 DOUB Y N 21 JGK C11 C12 DOUB Y N 22 JGK C14 C13 DOUB Y N 23 JGK C20 C19 SING N N 24 JGK C3 C4 SING Y N 25 JGK C4 C7 SING N N 26 JGK C12 C13 SING Y N 27 JGK C13 C17 SING N N 28 JGK C19 C17 DOUB Y N 29 JGK C19 O3 SING Y N 30 JGK O1 C7 DOUB N N 31 JGK C17 C18 SING Y N 32 JGK C7 C8 SING N N 33 JGK O3 N1 SING Y N 34 JGK C18 N1 DOUB Y N 35 JGK C18 N2 SING N N 36 JGK C3 H1 SING N N 37 JGK C5 H2 SING N N 38 JGK C6 H3 SING N N 39 JGK C10 H4 SING N N 40 JGK C10 H5 SING N N 41 JGK C10 H6 SING N N 42 JGK C12 H7 SING N N 43 JGK C14 H8 SING N N 44 JGK C16 H9 SING N N 45 JGK C20 H10 SING N N 46 JGK C20 H11 SING N N 47 JGK C20 H12 SING N N 48 JGK C23 H13 SING N N 49 JGK C24 H14 SING N N 50 JGK C25 H15 SING N N 51 JGK C8 H16 SING N N 52 JGK C8 H17 SING N N 53 JGK C8 H18 SING N N 54 JGK C9 H19 SING N N 55 JGK C9 H20 SING N N 56 JGK N2 H21 SING N N 57 JGK N2 H22 SING N N 58 JGK N3 H23 SING N N 59 # # 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 JGK InChI InChI 1.03 "InChI=1S/C25H23N3O5/c1-4-31-21-8-7-16(14(2)29)13-20(21)17-10-18(23-15(3)33-28-24(23)26)12-19(11-17)27-25(30)22-6-5-9-32-22/h5-13H,4H2,1-3H3,(H2,26,28)(H,27,30)" JGK InChIKey InChI 1.03 QBKCNTCHKRMYPR-UHFFFAOYSA-N JGK SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4N)C(C)=O" JGK SMILES CACTVS 3.385 "CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4N)C(C)=O" JGK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c(onc4N)C)C(=O)C" JGK SMILES "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c(onc4N)C)C(=O)C" # _pdbx_chem_comp_identifier.comp_id JGK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-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 JGK "Create component" 2019-02-22 EBI JGK "Initial release" 2020-03-18 RCSB ##