data_6JG # _chem_comp.id 6JG _chem_comp.name "N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-14 _chem_comp.pdbx_modified_date 2016-07-15 _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 361.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6JG _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 5J4Y _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 6JG C4 C1 C 0 1 Y N N -40.747 5.687 23.091 -2.210 0.276 -1.389 C4 6JG 1 6JG C5 C2 C 0 1 Y N N -39.750 6.268 23.866 -1.572 -0.115 -0.220 C5 6JG 2 6JG C6 C3 C 0 1 Y N N -39.044 5.501 24.784 -2.287 -0.761 0.778 C6 6JG 3 6JG N1 N1 N 0 1 Y N N -38.793 11.798 23.621 3.807 0.855 0.112 N1 6JG 4 6JG C7 C4 C 0 1 Y N N -39.338 4.155 24.928 -3.633 -1.015 0.610 C7 6JG 5 6JG C8 C5 C 0 1 Y N N -38.710 8.178 22.714 0.152 1.430 0.034 C8 6JG 6 6JG N2 N2 N 0 1 Y N N -40.314 13.541 27.118 5.894 -2.644 -0.026 N2 6JG 7 6JG C9 C6 C 0 1 Y N N -38.180 7.350 21.726 -0.789 2.447 0.065 C9 6JG 8 6JG C10 C7 C 0 1 Y N N -37.485 7.909 20.662 -0.383 3.765 0.154 C10 6JG 9 6JG C11 C8 C 0 1 Y N N -37.334 9.279 20.570 0.964 4.079 0.213 C11 6JG 10 6JG C12 C9 C 0 1 Y N N -37.850 10.106 21.556 1.914 3.079 0.183 C12 6JG 11 6JG C13 C10 C 0 1 Y N N -38.532 9.572 22.658 1.516 1.744 0.099 C13 6JG 12 6JG C14 C11 C 0 1 Y N N -38.985 10.511 23.699 2.528 0.669 0.067 C14 6JG 13 6JG C15 C12 C 0 1 Y N N -39.295 12.447 24.750 4.598 -0.218 0.073 C15 6JG 14 6JG O O1 O 0 1 N N N -38.626 1.200 24.311 -6.006 -0.784 1.455 O 6JG 15 6JG C1 C13 C 0 1 N N N -39.852 1.112 24.346 -6.442 -1.003 0.345 C1 6JG 16 6JG C C14 C 0 1 N N N -40.552 -0.212 24.455 -7.881 -1.412 0.168 C 6JG 17 6JG N N3 N 0 1 N N N -40.675 2.194 24.295 -5.639 -0.882 -0.731 N 6JG 18 6JG C2 C15 C 0 1 Y N N -40.334 3.563 24.153 -4.272 -0.624 -0.559 C2 6JG 19 6JG C3 C16 C 0 1 Y N N -41.034 4.340 23.233 -3.556 0.022 -1.559 C3 6JG 20 6JG O1 O2 O 0 1 N N N -39.466 7.632 23.758 -0.246 0.136 -0.054 O1 6JG 21 6JG S S1 S 0 1 Y N N -39.808 9.958 25.148 2.166 -1.050 -0.037 S 6JG 22 6JG C19 C17 C 0 1 Y N N -39.885 11.605 25.702 3.885 -1.424 -0.013 C19 6JG 23 6JG C18 C18 C 0 1 Y N N -40.383 12.225 26.876 4.578 -2.628 -0.060 C18 6JG 24 6JG C17 C19 C 0 1 Y N N -39.747 14.308 26.182 6.603 -1.531 0.056 C17 6JG 25 6JG C16 C20 C 0 1 Y N N -39.237 13.822 24.992 6.009 -0.307 0.106 C16 6JG 26 6JG H1 H1 H 0 1 N N N -41.297 6.285 22.379 -1.654 0.783 -2.164 H1 6JG 27 6JG H2 H2 H 0 1 N N N -38.268 5.953 25.384 -1.789 -1.066 1.687 H2 6JG 28 6JG H3 H3 H 0 1 N N N -38.792 3.560 25.645 -4.189 -1.519 1.387 H3 6JG 29 6JG H4 H4 H 0 1 N N N -38.309 6.280 21.788 -1.842 2.210 0.020 H4 6JG 30 6JG H5 H5 H 0 1 N N N -37.060 7.269 19.902 -1.120 4.554 0.178 H5 6JG 31 6JG H6 H6 H 0 1 N N N -36.812 9.707 19.727 1.273 5.112 0.281 H6 6JG 32 6JG H7 H7 H 0 1 N N N -37.725 11.176 21.474 2.963 3.329 0.228 H7 6JG 33 6JG H8 H8 H 0 1 N N N -39.806 -1.020 24.494 -8.368 -1.457 1.142 H8 6JG 34 6JG H9 H9 H 0 1 N N N -41.160 -0.231 25.371 -8.392 -0.683 -0.461 H9 6JG 35 6JG H10 H10 H 0 1 N N N -41.203 -0.356 23.580 -7.925 -2.393 -0.306 H10 6JG 36 6JG H11 H11 H 0 1 N N N -41.653 1.997 24.367 -6.007 -0.973 -1.624 H11 6JG 37 6JG H12 H12 H 0 1 N N N -41.805 3.889 22.627 -4.053 0.326 -2.468 H12 6JG 38 6JG H13 H13 H 0 1 N N N -40.847 11.597 27.622 4.032 -3.558 -0.127 H13 6JG 39 6JG H14 H14 H 0 1 N N N -39.683 15.370 26.366 7.681 -1.594 0.081 H14 6JG 40 6JG H15 H15 H 0 1 N N N -38.803 14.492 24.264 6.610 0.588 0.171 H15 6JG 41 # 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 6JG C11 C10 DOUB Y N 1 6JG C11 C12 SING Y N 2 6JG C10 C9 SING Y N 3 6JG C12 C13 DOUB Y N 4 6JG C9 C8 DOUB Y N 5 6JG C13 C8 SING Y N 6 6JG C13 C14 SING N N 7 6JG C8 O1 SING N N 8 6JG C4 C3 DOUB Y N 9 6JG C4 C5 SING Y N 10 6JG C3 C2 SING Y N 11 6JG N1 C14 DOUB Y N 12 6JG N1 C15 SING Y N 13 6JG C14 S SING Y N 14 6JG O1 C5 SING N N 15 6JG C5 C6 DOUB Y N 16 6JG C2 N SING N N 17 6JG C2 C7 DOUB Y N 18 6JG N C1 SING N N 19 6JG O C1 DOUB N N 20 6JG C1 C SING N N 21 6JG C15 C16 DOUB Y N 22 6JG C15 C19 SING Y N 23 6JG C6 C7 SING Y N 24 6JG C16 C17 SING Y N 25 6JG S C19 SING Y N 26 6JG C19 C18 DOUB Y N 27 6JG C17 N2 DOUB Y N 28 6JG C18 N2 SING Y N 29 6JG C4 H1 SING N N 30 6JG C6 H2 SING N N 31 6JG C7 H3 SING N N 32 6JG C9 H4 SING N N 33 6JG C10 H5 SING N N 34 6JG C11 H6 SING N N 35 6JG C12 H7 SING N N 36 6JG C H8 SING N N 37 6JG C H9 SING N N 38 6JG C H10 SING N N 39 6JG N H11 SING N N 40 6JG C3 H12 SING N N 41 6JG C18 H13 SING N N 42 6JG C17 H14 SING N N 43 6JG C16 H15 SING N N 44 # 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 6JG SMILES ACDLabs 12.01 "c1cc(ccc1Oc2ccccc2c4nc3ccncc3s4)NC(=O)C" 6JG InChI InChI 1.03 "InChI=1S/C20H15N3O2S/c1-13(24)22-14-6-8-15(9-7-14)25-18-5-3-2-4-16(18)20-23-17-10-11-21-12-19(17)26-20/h2-12H,1H3,(H,22,24)" 6JG InChIKey InChI 1.03 OPOGWEXFOKBMCJ-UHFFFAOYSA-N 6JG SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(Oc2ccccc2c3sc4cnccc4n3)cc1" 6JG SMILES CACTVS 3.385 "CC(=O)Nc1ccc(Oc2ccccc2c3sc4cnccc4n3)cc1" 6JG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)Nc1ccc(cc1)Oc2ccccc2c3nc4ccncc4s3" 6JG SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)Nc1ccc(cc1)Oc2ccccc2c3nc4ccncc4s3" # 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 6JG "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide" 6JG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl]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 6JG "Create component" 2016-04-14 RCSB 6JG "Initial release" 2016-07-20 RCSB #