data_9W4 # _chem_comp.id 9W4 _chem_comp.name "4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 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 2017-06-15 _chem_comp.pdbx_modified_date 2017-06-23 _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 449.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9W4 _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 5W4B _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 9W4 N3 N1 N 0 1 N N N 28.246 94.520 202.888 0.366 -1.443 -0.273 N3 9W4 1 9W4 C4 C1 C 0 1 Y N N 29.385 95.350 202.788 -1.026 -1.387 -0.133 C4 9W4 2 9W4 C5 C2 C 0 1 Y N N 30.064 95.821 203.930 -1.780 -2.557 -0.170 C5 9W4 3 9W4 C6 C3 C 0 1 Y N N 31.164 96.626 203.832 -3.144 -2.512 -0.035 C6 9W4 4 9W4 C7 C4 C 0 1 Y N N 31.640 97.017 202.556 -3.806 -1.279 0.144 C7 9W4 5 9W4 C15 C5 C 0 1 N N N 34.763 100.686 199.077 -8.640 2.020 -0.164 C15 9W4 6 9W4 C17 C6 C 0 1 N N N 36.096 100.132 201.053 -9.163 -0.096 0.829 C17 9W4 7 9W4 C20 C7 C 0 1 Y N N 25.619 93.236 203.148 3.185 0.599 -1.563 C20 9W4 8 9W4 C21 C8 C 0 1 Y N N 24.454 92.478 203.136 4.564 0.594 -1.595 C21 9W4 9 9W4 C22 C9 C 0 1 Y N N 24.413 91.226 203.759 5.269 -0.437 -1.000 C22 9W4 10 9W4 O1 O1 O 0 1 N N N 28.857 93.300 204.684 0.401 0.468 -1.405 O1 9W4 11 9W4 C2 C10 C 0 1 N N N 28.029 93.548 203.822 1.023 -0.439 -0.887 C2 9W4 12 9W4 N8 N2 N 0 1 Y N N 32.695 97.803 202.267 -5.126 -1.045 0.293 N8 9W4 13 9W4 C9 C11 C 0 1 Y N N 32.967 98.047 201.026 -5.509 0.176 0.444 C9 9W4 14 9W4 S10 S1 S 0 1 Y N N 31.796 97.214 199.997 -4.125 1.259 0.413 S10 9W4 15 9W4 C11 C12 C 0 1 Y N N 30.965 96.559 201.407 -3.040 -0.110 0.181 C11 9W4 16 9W4 C12 C13 C 0 1 Y N N 29.839 95.728 201.524 -1.656 -0.168 0.048 C12 9W4 17 9W4 N13 N3 N 0 1 N N N 34.022 98.839 200.567 -6.820 0.576 0.607 N13 9W4 18 9W4 C14 C14 C 0 1 N N N 33.562 99.910 199.647 -7.202 1.559 -0.417 C14 9W4 19 9W4 O16 O2 O 0 1 N N N 35.599 101.142 200.155 -9.505 0.881 -0.157 O16 9W4 20 9W4 C18 C15 C 0 1 N N N 34.920 99.333 201.646 -7.730 -0.578 0.586 C18 9W4 21 9W4 C19 C16 C 0 1 Y N N 26.771 92.750 203.797 2.501 -0.440 -0.929 C19 9W4 22 9W4 C23 C17 C 0 1 N N N 23.155 90.384 203.750 6.776 -0.435 -1.038 C23 9W4 23 9W4 N24 N4 N 0 1 N N N 22.397 90.565 202.494 7.293 0.271 0.136 N24 9W4 24 9W4 C25 C18 C 0 1 N N N 22.759 90.060 201.287 7.590 -0.283 1.333 C25 9W4 25 9W4 O26 O3 O 0 1 N N N 23.729 89.386 201.015 7.485 -1.450 1.650 O26 9W4 26 9W4 C27 C19 C 0 1 N N N 21.688 90.513 200.315 8.076 0.844 2.180 C27 9W4 27 9W4 N28 N5 N 0 1 N N N 20.757 91.286 201.151 8.021 1.909 1.435 N28 9W4 28 9W4 C29 C20 C 0 1 N N N 21.250 91.264 202.403 7.564 1.587 0.215 C29 9W4 29 9W4 O30 O4 O 0 1 N N N 20.699 91.822 203.338 7.407 2.378 -0.693 O30 9W4 30 9W4 C31 C21 C 0 1 Y N N 25.548 90.736 204.404 4.598 -1.469 -0.369 C31 9W4 31 9W4 C32 C22 C 0 1 Y N N 26.720 91.486 204.425 3.219 -1.480 -0.335 C32 9W4 32 9W4 H1 H1 H 0 1 N N N 27.527 94.658 202.207 0.858 -2.204 0.075 H1 9W4 33 9W4 H2 H2 H 0 1 N N N 29.705 95.538 204.909 -1.286 -3.508 -0.307 H2 9W4 34 9W4 H3 H3 H 0 1 N N N 31.669 96.963 204.725 -3.716 -3.428 -0.066 H3 9W4 35 9W4 H4 H4 H 0 1 N N N 35.345 100.026 198.416 -8.695 2.526 0.800 H4 9W4 36 9W4 H5 H5 H 0 1 N N N 34.400 101.552 198.504 -8.946 2.705 -0.954 H5 9W4 37 9W4 H6 H6 H 0 1 N N N 36.760 99.449 200.503 -9.234 0.348 1.822 H6 9W4 38 9W4 H7 H7 H 0 1 N N N 36.658 100.613 201.867 -9.848 -0.941 0.759 H7 9W4 39 9W4 H8 H8 H 0 1 N N N 25.641 94.199 202.659 2.635 1.406 -2.024 H8 9W4 40 9W4 H9 H9 H 0 1 N N N 23.573 92.859 202.641 5.094 1.397 -2.086 H9 9W4 41 9W4 H10 H10 H 0 1 N N N 29.326 95.383 200.638 -1.072 0.740 0.082 H10 9W4 42 9W4 H11 H11 H 0 1 N N N 32.911 100.605 200.198 -7.135 1.101 -1.404 H11 9W4 43 9W4 H12 H12 H 0 1 N N N 32.998 99.457 198.818 -6.531 2.417 -0.367 H12 9W4 44 9W4 H13 H13 H 0 1 N N N 34.347 99.983 202.323 -7.445 -1.281 1.369 H13 9W4 45 9W4 H14 H14 H 0 1 N N N 35.314 98.474 202.209 -7.671 -1.070 -0.384 H14 9W4 46 9W4 H15 H15 H 0 1 N N N 22.520 90.680 204.598 7.141 -1.462 -1.035 H15 9W4 47 9W4 H16 H16 H 0 1 N N N 23.432 89.324 203.852 7.115 0.069 -1.944 H16 9W4 48 9W4 H17 H17 H 0 1 N N N 21.623 90.314 199.255 8.403 0.789 3.208 H17 9W4 49 9W4 H18 H18 H 0 1 N N N 25.517 89.771 204.889 5.154 -2.271 0.093 H18 9W4 50 9W4 H19 H19 H 0 1 N N N 27.596 91.099 204.925 2.696 -2.286 0.157 H19 9W4 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 9W4 C15 C14 SING N N 1 9W4 C15 O16 SING N N 2 9W4 C14 N13 SING N N 3 9W4 S10 C9 SING Y N 4 9W4 S10 C11 SING Y N 5 9W4 O16 C17 SING N N 6 9W4 C27 N28 DOUB N N 7 9W4 C27 C25 SING N N 8 9W4 N13 C9 SING N N 9 9W4 N13 C18 SING N N 10 9W4 O26 C25 DOUB N N 11 9W4 C9 N8 DOUB Y N 12 9W4 C17 C18 SING N N 13 9W4 N28 C29 SING N N 14 9W4 C25 N24 SING N N 15 9W4 C11 C12 DOUB Y N 16 9W4 C11 C7 SING Y N 17 9W4 C12 C4 SING Y N 18 9W4 N8 C7 SING Y N 19 9W4 C29 N24 SING N N 20 9W4 C29 O30 DOUB N N 21 9W4 N24 C23 SING N N 22 9W4 C7 C6 DOUB Y N 23 9W4 C4 N3 SING N N 24 9W4 C4 C5 DOUB Y N 25 9W4 N3 C2 SING N N 26 9W4 C21 C20 DOUB Y N 27 9W4 C21 C22 SING Y N 28 9W4 C20 C19 SING Y N 29 9W4 C23 C22 SING N N 30 9W4 C22 C31 DOUB Y N 31 9W4 C19 C2 SING N N 32 9W4 C19 C32 DOUB Y N 33 9W4 C2 O1 DOUB N N 34 9W4 C6 C5 SING Y N 35 9W4 C31 C32 SING Y N 36 9W4 N3 H1 SING N N 37 9W4 C5 H2 SING N N 38 9W4 C6 H3 SING N N 39 9W4 C15 H4 SING N N 40 9W4 C15 H5 SING N N 41 9W4 C17 H6 SING N N 42 9W4 C17 H7 SING N N 43 9W4 C20 H8 SING N N 44 9W4 C21 H9 SING N N 45 9W4 C12 H10 SING N N 46 9W4 C14 H11 SING N N 47 9W4 C14 H12 SING N N 48 9W4 C18 H13 SING N N 49 9W4 C18 H14 SING N N 50 9W4 C23 H15 SING N N 51 9W4 C23 H16 SING N N 52 9W4 C27 H17 SING N N 53 9W4 C31 H18 SING N N 54 9W4 C32 H19 SING N N 55 # 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 9W4 SMILES ACDLabs 12.01 "N(C(=O)c1ccc(cc1)CN2C(=O)C=NC2=O)c4ccc3nc(sc3c4)N5CCOCC5" 9W4 InChI InChI 1.03 "InChI=1S/C22H19N5O4S/c28-19-12-23-21(30)27(19)13-14-1-3-15(4-2-14)20(29)24-16-5-6-17-18(11-16)32-22(25-17)26-7-9-31-10-8-26/h1-6,11-12H,7-10,13H2,(H,24,29)" 9W4 InChIKey InChI 1.03 DIGDPYANABPQFC-UHFFFAOYSA-N 9W4 SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1ccc2nc(sc2c1)N3CCOCC3)c4ccc(CN5C(=O)C=NC5=O)cc4" 9W4 SMILES CACTVS 3.385 "O=C(Nc1ccc2nc(sc2c1)N3CCOCC3)c4ccc(CN5C(=O)C=NC5=O)cc4" 9W4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CN2C(=O)C=NC2=O)C(=O)Nc3ccc4c(c3)sc(n4)N5CCOCC5" 9W4 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CN2C(=O)C=NC2=O)C(=O)Nc3ccc4c(c3)sc(n4)N5CCOCC5" # 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 9W4 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide" 9W4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[2,5-bis(oxidanylidene)imidazol-1-yl]methyl]-~{N}-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)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 9W4 "Create component" 2017-06-15 RCSB 9W4 "Initial release" 2017-06-28 RCSB #