data_3GJ # _chem_comp.id 3GJ _chem_comp.name "N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 Cl2 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-15 _chem_comp.pdbx_modified_date 2020-06-27 _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 422.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3GJ _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 4W1O _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 3GJ O11 O1 O 0 1 N N N -23.682 1.642 -6.792 1.692 -1.178 0.050 O11 3GJ 1 3GJ C10 C1 C 0 1 N N N -23.007 2.445 -7.438 1.887 0.017 -0.069 C10 3GJ 2 3GJ N9 N1 N 0 1 N N N -22.025 3.139 -6.850 3.146 0.487 -0.165 N9 3GJ 3 3GJ C1 C2 C 0 1 Y N N -21.733 2.978 -5.522 4.229 -0.382 -0.025 C1 3GJ 4 3GJ C6 C3 C 0 1 Y N N -22.090 3.987 -4.506 4.780 -0.643 1.229 C6 3GJ 5 3GJ CL7 CL1 CL 0 0 N N N -22.936 5.454 -5.031 4.128 0.112 2.651 CL7 3GJ 6 3GJ C5 C4 C 0 1 Y N N -21.769 3.783 -3.161 5.850 -1.510 1.325 C5 3GJ 7 3GJ N4 N2 N 0 1 Y N N -21.145 2.662 -2.756 6.351 -2.088 0.250 N4 3GJ 8 3GJ C3 C5 C 0 1 Y N N -20.788 1.688 -3.617 5.858 -1.868 -0.954 C3 3GJ 9 3GJ C2 C6 C 0 1 Y N N -21.047 1.777 -4.991 4.784 -1.018 -1.135 C2 3GJ 10 3GJ CL8 CL2 CL 0 0 N N N -20.562 0.484 -6.122 4.139 -0.741 -2.723 CL8 3GJ 11 3GJ C12 C7 C 0 1 Y N N -23.292 2.612 -8.917 0.745 0.950 -0.113 C12 3GJ 12 3GJ C17 C8 C 0 1 Y N N -24.138 1.683 -9.539 -0.562 0.464 -0.013 C17 3GJ 13 3GJ C16 C9 C 0 1 Y N N -24.440 1.757 -10.902 -1.627 1.342 -0.055 C16 3GJ 14 3GJ C15 C10 C 0 1 Y N N -23.845 2.869 -11.712 -1.398 2.710 -0.197 C15 3GJ 15 3GJ O18 O2 O 0 1 N N N -24.142 2.971 -13.060 -2.447 3.571 -0.243 O18 3GJ 16 3GJ C19 C11 C 0 1 N N N -23.555 3.919 -13.951 -2.140 4.959 -0.395 C19 3GJ 17 3GJ C14 C12 C 0 1 Y N N -23.000 3.770 -11.053 -0.100 3.193 -0.296 C14 3GJ 18 3GJ C13 C13 C 0 1 Y N N -22.728 3.641 -9.683 0.967 2.322 -0.250 C13 3GJ 19 3GJ O20 O3 O 0 1 N N N -25.296 0.840 -11.482 -2.900 0.872 0.042 O20 3GJ 20 3GJ C21 C14 C 0 1 N N N -25.307 -0.557 -11.167 -3.060 -0.541 0.185 C21 3GJ 21 3GJ C22 C15 C 0 1 Y N N -26.363 -0.857 -10.131 -4.528 -0.873 0.276 C22 3GJ 22 3GJ C26 C16 C 0 1 Y N N -27.635 -1.398 -10.323 -5.359 -1.161 -0.754 C26 3GJ 23 3GJ C25 C17 C 0 1 Y N N -28.302 -1.521 -9.084 -6.607 -1.393 -0.130 C25 3GJ 24 3GJ N24 N3 N 0 1 Y N N -27.477 -1.065 -8.097 -6.415 -1.231 1.147 N24 3GJ 25 3GJ O23 O4 O 0 1 Y N N -26.282 -0.662 -8.784 -5.266 -0.947 1.392 O23 3GJ 26 3GJ C27 C18 C 0 1 N N N -29.704 -2.077 -8.901 -7.902 -1.756 -0.810 C27 3GJ 27 3GJ C28 C19 C 0 1 N N N -30.145 -2.048 -7.449 -8.454 -3.046 -0.200 C28 3GJ 28 3GJ H1 H1 H 0 1 N N N -21.493 3.789 -7.392 3.300 1.430 -0.332 H1 3GJ 29 3GJ H2 H2 H 0 1 N N N -22.027 4.539 -2.434 6.283 -1.717 2.293 H2 3GJ 30 3GJ H3 H3 H 0 1 N N N -20.286 0.811 -3.235 6.297 -2.361 -1.809 H3 3GJ 31 3GJ H4 H4 H 0 1 N N N -24.569 0.888 -8.949 -0.738 -0.596 0.096 H4 3GJ 32 3GJ H5 H5 H 0 1 N N N -23.969 3.780 -14.960 -3.065 5.535 -0.417 H5 3GJ 33 3GJ H6 H6 H 0 1 N N N -23.778 4.938 -13.601 -1.526 5.289 0.443 H6 3GJ 34 3GJ H7 H7 H 0 1 N N N -22.465 3.771 -13.978 -1.595 5.110 -1.327 H7 3GJ 35 3GJ H8 H8 H 0 1 N N N -22.550 4.579 -11.609 0.073 4.253 -0.406 H8 3GJ 36 3GJ H9 H9 H 0 1 N N N -22.068 4.352 -9.207 1.976 2.701 -0.327 H9 3GJ 37 3GJ H10 H10 H 0 1 N N N -25.522 -1.132 -12.080 -2.627 -1.045 -0.679 H10 3GJ 38 3GJ H11 H11 H 0 1 N N N -24.321 -0.847 -10.774 -2.556 -0.874 1.091 H11 3GJ 39 3GJ H12 H12 H 0 1 N N N -28.049 -1.681 -11.279 -5.124 -1.203 -1.807 H12 3GJ 40 3GJ H13 H13 H 0 1 N N N -30.405 -1.474 -9.497 -8.623 -0.950 -0.671 H13 3GJ 41 3GJ H14 H14 H 0 1 N N N -29.722 -3.118 -9.256 -7.724 -1.904 -1.875 H14 3GJ 42 3GJ H15 H15 H 0 1 N N N -31.162 -2.459 -7.366 -7.733 -3.851 -0.339 H15 3GJ 43 3GJ H16 H16 H 0 1 N N N -29.455 -2.654 -6.844 -8.632 -2.897 0.865 H16 3GJ 44 3GJ H17 H17 H 0 1 N N N -30.138 -1.010 -7.084 -9.391 -3.308 -0.692 H17 3GJ 45 # # 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 3GJ C19 O18 SING N N 1 3GJ O18 C15 SING N N 2 3GJ C15 C14 DOUB Y N 3 3GJ C15 C16 SING Y N 4 3GJ O20 C21 SING N N 5 3GJ O20 C16 SING N N 6 3GJ C21 C22 SING N N 7 3GJ C14 C13 SING Y N 8 3GJ C16 C17 DOUB Y N 9 3GJ C26 C22 DOUB Y N 10 3GJ C26 C25 SING Y N 11 3GJ C22 O23 SING Y N 12 3GJ C13 C12 DOUB Y N 13 3GJ C17 C12 SING Y N 14 3GJ C25 C27 SING N N 15 3GJ C25 N24 DOUB Y N 16 3GJ C12 C10 SING N N 17 3GJ C27 C28 SING N N 18 3GJ O23 N24 SING Y N 19 3GJ C10 N9 SING N N 20 3GJ C10 O11 DOUB N N 21 3GJ N9 C1 SING N N 22 3GJ CL8 C2 SING N N 23 3GJ C1 C2 DOUB Y N 24 3GJ C1 C6 SING Y N 25 3GJ CL7 C6 SING N N 26 3GJ C2 C3 SING Y N 27 3GJ C6 C5 DOUB Y N 28 3GJ C3 N4 DOUB Y N 29 3GJ C5 N4 SING Y N 30 3GJ N9 H1 SING N N 31 3GJ C5 H2 SING N N 32 3GJ C3 H3 SING N N 33 3GJ C17 H4 SING N N 34 3GJ C19 H5 SING N N 35 3GJ C19 H6 SING N N 36 3GJ C19 H7 SING N N 37 3GJ C14 H8 SING N N 38 3GJ C13 H9 SING N N 39 3GJ C21 H10 SING N N 40 3GJ C21 H11 SING N N 41 3GJ C26 H12 SING N N 42 3GJ C27 H13 SING N N 43 3GJ C27 H14 SING N N 44 3GJ C28 H15 SING N N 45 3GJ C28 H16 SING N N 46 3GJ C28 H17 SING N N 47 # # 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 3GJ SMILES ACDLabs 12.01 "Clc1cncc(Cl)c1NC(=O)c3cc(OCc2onc(c2)CC)c(OC)cc3" 3GJ InChI InChI 1.03 "InChI=1S/C19H17Cl2N3O4/c1-3-12-7-13(28-24-12)10-27-17-6-11(4-5-16(17)26-2)19(25)23-18-14(20)8-22-9-15(18)21/h4-9H,3,10H2,1-2H3,(H,22,23,25)" 3GJ InChIKey InChI 1.03 ARYYWFZNZSTMAU-UHFFFAOYSA-N 3GJ SMILES_CANONICAL CACTVS 3.385 "CCc1cc(COc2cc(ccc2OC)C(=O)Nc3c(Cl)cncc3Cl)on1" 3GJ SMILES CACTVS 3.385 "CCc1cc(COc2cc(ccc2OC)C(=O)Nc3c(Cl)cncc3Cl)on1" 3GJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1cc(on1)COc2cc(ccc2OC)C(=O)Nc3c(cncc3Cl)Cl" 3GJ SMILES "OpenEye OEToolkits" 1.9.2 "CCc1cc(on1)COc2cc(ccc2OC)C(=O)Nc3c(cncc3Cl)Cl" # # 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 3GJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide" 3GJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3,5-bis(chloranyl)pyridin-4-yl]-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxy-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3GJ "Create component" 2014-08-15 EBI 3GJ "Modify descriptor" 2014-09-05 RCSB 3GJ "Initial release" 2014-11-05 RCSB 3GJ "Other modification" 2020-06-27 RCSB ##