data_G7E # _chem_comp.id G7E _chem_comp.name "~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-29 _chem_comp.pdbx_modified_date 2019-02-15 _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 443.519 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7E _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6HID _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 G7E CAE C1 C 0 1 Y N N 1.216 -34.560 126.274 3.439 -0.548 -0.656 CAE G7E 1 G7E CAF C2 C 0 1 Y N N 3.291 -33.372 126.584 3.341 -0.410 1.759 CAF G7E 2 G7E CAG C3 C 0 1 Y N N 1.014 -33.865 125.085 2.073 -0.452 -0.717 CAG G7E 3 G7E CAH C4 C 0 1 Y N N 3.088 -32.677 125.395 1.975 -0.320 1.699 CAH G7E 4 G7E CAK C5 C 0 1 N N N 2.506 -38.148 129.624 8.297 1.508 -0.056 CAK G7E 5 G7E CAL C6 C 0 1 N N N 3.755 -38.414 127.563 6.326 2.323 -1.157 CAL G7E 6 G7E CAM C7 C 0 1 N N N 3.245 -36.815 129.598 7.793 0.060 -0.087 CAM G7E 7 G7E CAN C8 C 0 1 N N N 3.486 -36.981 127.099 5.720 0.915 -1.245 CAN G7E 8 G7E CAX C9 C 0 1 N N N 2.564 -34.979 128.228 5.558 -0.639 0.648 CAX G7E 9 G7E CAY C10 C 0 1 Y N N 2.363 -34.317 127.022 4.086 -0.530 0.582 CAY G7E 10 G7E CAZ C11 C 0 1 Y N N 1.942 -32.924 124.644 1.326 -0.338 0.460 CAZ G7E 11 G7E NBE N1 N 0 1 N N N 3.101 -36.187 128.275 6.325 0.083 -0.193 NBE G7E 12 G7E OAD O1 O 0 1 N N N 2.260 -34.409 129.272 6.077 -1.379 1.461 OAD G7E 13 G7E OAT O2 O 0 1 N N N 2.635 -38.845 128.366 7.752 2.221 -1.168 OAT G7E 14 G7E H1 H1 H 0 1 N N N 0.488 -35.282 126.613 4.015 -0.641 -1.565 H1 G7E 15 G7E H2 H2 H 0 1 N N N 4.175 -33.178 127.173 3.842 -0.397 2.716 H2 G7E 16 G7E H3 H3 H 0 1 N N N 0.128 -34.057 124.498 1.573 -0.466 -1.675 H3 G7E 17 G7E H4 H4 H 0 1 N N N 3.814 -31.952 125.058 1.399 -0.228 2.609 H4 G7E 18 G7E H5 H5 H 0 1 N N N 1.440 -37.963 129.823 7.980 1.984 0.872 H5 G7E 19 G7E H6 H6 H 0 1 N N N 2.925 -38.774 130.425 9.385 1.515 -0.116 H6 G7E 20 G7E H7 H7 H 0 1 N N N 3.863 -39.074 126.690 5.997 2.916 -2.010 H7 G7E 21 G7E H8 H8 H 0 1 N N N 4.677 -38.445 128.162 6.002 2.802 -0.234 H8 G7E 22 G7E H9 H9 H 0 1 N N N 4.312 -36.985 129.807 8.215 -0.457 -0.949 H9 G7E 23 G7E H10 H10 H 0 1 N N N 2.823 -36.149 130.365 8.087 -0.451 0.829 H10 G7E 24 G7E H11 H11 H 0 1 N N N 4.395 -36.559 126.645 4.641 0.970 -1.095 H11 G7E 25 G7E H12 H12 H 0 1 N N N 2.670 -36.975 126.361 5.934 0.483 -2.223 H12 G7E 26 G7E C1 C12 C 0 1 Y N N ? ? ? -0.143 -0.235 0.395 C1 G7E 27 G7E C2 C13 C 0 1 Y N N ? ? ? -0.997 -1.157 -0.177 C2 G7E 28 G7E S1 S1 S 0 1 Y N N ? ? ? -1.119 1.083 1.040 S1 G7E 29 G7E N1 N2 N 0 1 Y N N ? ? ? -2.287 -0.831 -0.106 N1 G7E 30 G7E C5 C14 C 0 1 Y N N ? ? ? -2.583 0.285 0.479 C5 G7E 31 G7E C6 C15 C 0 1 N N N ? ? ? -0.525 -2.389 -0.809 C6 G7E 32 G7E C7 C16 C 0 1 N N N ? ? ? -1.516 -3.365 -1.390 C7 G7E 33 G7E O1 O3 O 0 1 N N N ? ? ? 0.664 -2.625 -0.865 O1 G7E 34 G7E N2 N3 N 0 1 N N N ? ? ? -3.869 0.777 0.645 N2 G7E 35 G7E C10 C17 C 0 1 N N N ? ? ? -4.923 0.081 0.174 C10 G7E 36 G7E O2 O4 O 0 1 N N N ? ? ? -4.747 -0.976 -0.394 O2 G7E 37 G7E C12 C18 C 0 1 N N N ? ? ? -6.320 0.617 0.354 C12 G7E 38 G7E C13 C19 C 0 1 N N N ? ? ? -6.599 1.683 -0.709 C13 G7E 39 G7E N3 N5 N 0 1 N N N ? ? ? -7.288 -0.480 0.209 N3 G7E 40 G7E N4 N4 N 0 1 N N N ? ? ? -7.976 2.175 -0.556 N4 G7E 41 G7E C16 C20 C 0 1 N N N ? ? ? -8.664 0.012 0.362 C16 G7E 42 G7E C17 C21 C 0 1 N N N ? ? ? -8.943 1.078 -0.700 C17 G7E 43 G7E H13 H13 H 0 1 N N N ? ? ? -2.527 -2.984 -1.246 H13 G7E 44 G7E H14 H14 H 0 1 N N N ? ? ? -1.322 -3.488 -2.456 H14 G7E 45 G7E H15 H15 H 0 1 N N N ? ? ? -1.414 -4.327 -0.889 H15 G7E 46 G7E H16 H16 H 0 1 N N N ? ? ? -4.010 1.623 1.099 H16 G7E 47 G7E H17 H17 H 0 1 N N N ? ? ? -6.416 1.058 1.346 H17 G7E 48 G7E H18 H18 H 0 1 N N N ? ? ? -5.901 2.510 -0.585 H18 G7E 49 G7E H19 H19 H 0 1 N N N ? ? ? -6.477 1.248 -1.701 H19 G7E 50 G7E H20 H20 H 0 1 N N N ? ? ? -7.169 -0.953 -0.674 H20 G7E 51 G7E H21 H21 H 0 1 N N N ? ? ? -8.094 2.648 0.328 H21 G7E 52 G7E H22 H22 H 0 1 N N N ? ? ? -9.362 -0.816 0.239 H22 G7E 53 G7E H23 H23 H 0 1 N N N ? ? ? -8.787 0.446 1.354 H23 G7E 54 G7E H24 H24 H 0 1 N N N ? ? ? -9.954 1.465 -0.570 H24 G7E 55 G7E H25 H25 H 0 1 N N N ? ? ? -8.847 0.637 -1.692 H25 G7E 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 G7E CAZ CAG DOUB Y N 1 G7E CAZ CAH SING Y N 2 G7E CAG CAE SING Y N 3 G7E CAH CAF DOUB Y N 4 G7E CAE CAY DOUB Y N 5 G7E CAF CAY SING Y N 6 G7E CAY CAX SING N N 7 G7E CAN CAL SING N N 8 G7E CAN NBE SING N N 9 G7E CAL OAT SING N N 10 G7E CAX NBE SING N N 11 G7E CAX OAD DOUB N N 12 G7E NBE CAM SING N N 13 G7E OAT CAK SING N N 14 G7E CAM CAK SING N N 15 G7E CAE H1 SING N N 16 G7E CAF H2 SING N N 17 G7E CAG H3 SING N N 18 G7E CAH H4 SING N N 19 G7E CAK H5 SING N N 20 G7E CAK H6 SING N N 21 G7E CAL H7 SING N N 22 G7E CAL H8 SING N N 23 G7E CAM H9 SING N N 24 G7E CAM H10 SING N N 25 G7E CAN H11 SING N N 26 G7E CAN H12 SING N N 27 G7E CAZ C1 SING N N 28 G7E C1 C2 DOUB Y N 29 G7E C1 S1 SING Y N 30 G7E C2 N1 SING Y N 31 G7E S1 C5 SING Y N 32 G7E N1 C5 DOUB Y N 33 G7E C2 C6 SING N N 34 G7E C6 C7 SING N N 35 G7E C6 O1 DOUB N N 36 G7E C5 N2 SING N N 37 G7E N2 C10 SING N N 38 G7E C10 O2 DOUB N N 39 G7E C10 C12 SING N N 40 G7E C12 C13 SING N N 41 G7E C12 N3 SING N N 42 G7E C13 N4 SING N N 43 G7E N3 C16 SING N N 44 G7E C16 C17 SING N N 45 G7E N4 C17 SING N N 46 G7E C7 H13 SING N N 47 G7E C7 H14 SING N N 48 G7E C7 H15 SING N N 49 G7E N2 H16 SING N N 50 G7E C12 H17 SING N N 51 G7E C13 H18 SING N N 52 G7E C13 H19 SING N N 53 G7E N3 H20 SING N N 54 G7E N4 H21 SING N N 55 G7E C16 H22 SING N N 56 G7E C16 H23 SING N N 57 G7E C17 H24 SING N N 58 G7E C17 H25 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 G7E InChI InChI 1.03 "InChI=1S/C21H25N5O4S/c1-13(27)17-18(31-21(24-17)25-19(28)16-12-22-6-7-23-16)14-2-4-15(5-3-14)20(29)26-8-10-30-11-9-26/h2-5,16,22-23H,6-12H2,1H3,(H,24,25,28)" G7E InChIKey InChI 1.03 ONQFETXPMZBVQB-UHFFFAOYSA-N G7E SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1nc(NC(=O)C2CNCCN2)sc1c3ccc(cc3)C(=O)N4CCOCC4" G7E SMILES CACTVS 3.385 "CC(=O)c1nc(NC(=O)C2CNCCN2)sc1c3ccc(cc3)C(=O)N4CCOCC4" G7E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3ccc(cc3)C(=O)N4CCOCC4" G7E SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3ccc(cc3)C(=O)N4CCOCC4" # 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 G7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-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 G7E "Create component" 2018-08-29 RCSB G7E "Initial release" 2019-02-20 RCSB #