data_5XQ # _chem_comp.id 5XQ _chem_comp.name "~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-22 _chem_comp.pdbx_modified_date 2017-09-08 _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 360.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5XQ _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 5FHU _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 5XQ C10 C1 C 0 1 Y N N 46.473 63.426 45.351 0.084 -1.891 -0.407 C10 5XQ 1 5XQ C11 C2 C 0 1 Y N N 47.863 65.195 44.125 2.003 -0.364 -0.065 C11 5XQ 2 5XQ C12 C3 C 0 1 Y N N 48.999 67.134 43.194 4.489 -0.232 -0.089 C12 5XQ 3 5XQ C13 C4 C 0 1 Y N N 48.401 66.027 45.081 2.552 0.832 0.222 C13 5XQ 4 5XQ C14 C5 C 0 1 N N N 48.368 65.889 46.577 1.717 2.044 0.545 C14 5XQ 5 5XQ C15 C6 C 0 1 N N N 49.436 68.302 41.087 6.675 0.668 0.089 C15 5XQ 6 5XQ C01 C7 C 0 1 N N N 44.329 58.027 40.230 -6.101 2.902 -0.846 C01 5XQ 7 5XQ O01 O1 O 0 1 N N N 44.984 59.079 40.932 -4.927 2.180 -0.466 O01 5XQ 8 5XQ C02 C8 C 0 1 Y N N 45.811 59.970 40.271 -5.098 0.892 -0.063 C02 5XQ 9 5XQ C03 C9 C 0 1 Y N N 46.211 59.857 38.908 -6.366 0.335 -0.038 C03 5XQ 10 5XQ C04 C10 C 0 1 Y N N 47.056 60.828 38.326 -6.538 -0.974 0.373 C04 5XQ 11 5XQ C05 C11 C 0 1 Y N N 47.514 61.922 39.087 -5.448 -1.730 0.761 C05 5XQ 12 5XQ C06 C12 C 0 1 Y N N 47.129 62.043 40.444 -4.179 -1.182 0.738 C06 5XQ 13 5XQ C07 C13 C 0 1 Y N N 46.278 61.071 41.030 -3.998 0.129 0.322 C07 5XQ 14 5XQ N01 N1 N 0 1 N N N 45.886 61.178 42.329 -2.713 0.685 0.293 N01 5XQ 15 5XQ C08 C14 C 0 1 Y N N 46.194 62.101 43.302 -1.612 -0.126 0.069 C08 5XQ 16 5XQ N02 N2 N 0 1 Y N N 46.919 63.189 43.093 -0.374 0.256 0.140 N02 5XQ 17 5XQ C09 C15 C 0 1 Y N N 47.099 63.963 44.249 0.555 -0.666 -0.110 C09 5XQ 18 5XQ S01 S1 S 0 1 Y N N 45.647 61.947 44.961 -1.677 -1.832 -0.362 S01 5XQ 19 5XQ S S2 S 0 1 Y N N 48.137 65.769 42.490 3.307 -1.504 -0.387 S 5XQ 20 5XQ N03 N3 N 0 1 Y N N 49.052 67.132 44.529 3.867 0.871 0.203 N03 5XQ 21 5XQ N N4 N 0 1 N N N 49.578 68.154 42.406 5.868 -0.383 -0.158 N 5XQ 22 5XQ C C16 C 0 1 N N N 50.160 69.494 40.466 8.171 0.504 0.015 C 5XQ 23 5XQ O O2 O 0 1 N N N 48.766 67.531 40.393 6.196 1.746 0.372 O 5XQ 24 5XQ H1 H1 H 0 1 N N N 46.493 63.869 46.336 0.682 -2.760 -0.638 H1 5XQ 25 5XQ H2 H2 H 0 1 N N N 48.897 66.737 47.036 1.537 2.086 1.620 H2 5XQ 26 5XQ H3 H3 H 0 1 N N N 47.323 65.880 46.921 2.244 2.944 0.229 H3 5XQ 27 5XQ H4 H4 H 0 1 N N N 48.859 64.949 46.869 0.763 1.979 0.020 H4 5XQ 28 5XQ H5 H5 H 0 1 N N N 43.724 57.437 40.934 -6.788 2.949 -0.001 H5 5XQ 29 5XQ H6 H6 H 0 1 N N N 43.677 58.455 39.454 -5.824 3.913 -1.146 H6 5XQ 30 5XQ H7 H7 H 0 1 N N N 45.081 57.377 39.759 -6.585 2.395 -1.680 H7 5XQ 31 5XQ H8 H8 H 0 1 N N N 45.866 59.023 38.315 -7.220 0.923 -0.339 H8 5XQ 32 5XQ H9 H9 H 0 1 N N N 47.353 60.731 37.292 -7.528 -1.407 0.392 H9 5XQ 33 5XQ H10 H10 H 0 1 N N N 48.156 62.665 38.637 -5.587 -2.752 1.082 H10 5XQ 34 5XQ H11 H11 H 0 1 N N N 47.483 62.876 41.033 -3.329 -1.775 1.041 H11 5XQ 35 5XQ H12 H12 H 0 1 N N N 45.262 60.457 42.630 -2.594 1.638 0.430 H12 5XQ 36 5XQ H13 H13 H 0 1 N N N 50.146 68.827 42.880 6.251 -1.245 -0.384 H13 5XQ 37 5XQ H14 H14 H 0 1 N N N 49.974 69.513 39.382 8.411 -0.526 -0.250 H14 5XQ 38 5XQ H15 H15 H 0 1 N N N 49.788 70.425 40.918 8.573 1.177 -0.742 H15 5XQ 39 5XQ H16 H16 H 0 1 N N N 51.241 69.403 40.651 8.611 0.742 0.983 H16 5XQ 40 # 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 5XQ C04 C03 DOUB Y N 1 5XQ C04 C05 SING Y N 2 5XQ C03 C02 SING Y N 3 5XQ C05 C06 DOUB Y N 4 5XQ C01 O01 SING N N 5 5XQ C02 O01 SING N N 6 5XQ C02 C07 DOUB Y N 7 5XQ O C15 DOUB N N 8 5XQ C06 C07 SING Y N 9 5XQ C C15 SING N N 10 5XQ C07 N01 SING N N 11 5XQ C15 N SING N N 12 5XQ N01 C08 SING N N 13 5XQ N C12 SING N N 14 5XQ S C12 SING Y N 15 5XQ S C11 SING Y N 16 5XQ N02 C08 DOUB Y N 17 5XQ N02 C09 SING Y N 18 5XQ C12 N03 DOUB Y N 19 5XQ C08 S01 SING Y N 20 5XQ C11 C09 SING N N 21 5XQ C11 C13 DOUB Y N 22 5XQ C09 C10 DOUB Y N 23 5XQ N03 C13 SING Y N 24 5XQ S01 C10 SING Y N 25 5XQ C13 C14 SING N N 26 5XQ C10 H1 SING N N 27 5XQ C14 H2 SING N N 28 5XQ C14 H3 SING N N 29 5XQ C14 H4 SING N N 30 5XQ C01 H5 SING N N 31 5XQ C01 H6 SING N N 32 5XQ C01 H7 SING N N 33 5XQ C03 H8 SING N N 34 5XQ C04 H9 SING N N 35 5XQ C05 H10 SING N N 36 5XQ C06 H11 SING N N 37 5XQ N01 H12 SING N N 38 5XQ N H13 SING N N 39 5XQ C H14 SING N N 40 5XQ C H15 SING N N 41 5XQ C H16 SING N N 42 # 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 5XQ InChI InChI 1.03 "InChI=1S/C16H16N4O2S2/c1-9-14(24-16(17-9)18-10(2)21)12-8-23-15(20-12)19-11-6-4-5-7-13(11)22-3/h4-8H,1-3H3,(H,19,20)(H,17,18,21)" 5XQ InChIKey InChI 1.03 ZADCDCMLLGDCRM-UHFFFAOYSA-N 5XQ SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1Nc2scc(n2)c3sc(NC(C)=O)nc3C" 5XQ SMILES CACTVS 3.385 "COc1ccccc1Nc2scc(n2)c3sc(NC(C)=O)nc3C" 5XQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccccc3OC" 5XQ SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccccc3OC" # 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 5XQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]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 5XQ "Create component" 2015-12-22 RCSB 5XQ "Initial release" 2017-09-13 RCSB #