data_79Y # _chem_comp.id 79Y _chem_comp.name "N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N5 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-20 _chem_comp.pdbx_modified_date 2017-01-20 _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 433.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79Y _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 5TC0 _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 79Y C6 C1 C 0 1 N N N 10.596 13.807 18.764 5.039 2.022 0.271 C6 79Y 1 79Y C7 C2 C 0 1 N N N 10.339 13.646 17.260 4.134 2.727 -0.746 C7 79Y 2 79Y C13 C3 C 0 1 Y N N 14.191 13.231 15.609 0.157 1.755 -0.188 C13 79Y 3 79Y C15 C4 C 0 1 Y N N 15.485 15.139 14.673 -0.781 -0.550 -0.141 C15 79Y 4 79Y C17 C5 C 0 1 Y N N 16.442 16.059 14.023 -1.551 -1.809 -0.069 C17 79Y 5 79Y C20 C6 C 0 1 Y N N 18.278 17.756 12.784 -2.997 -4.173 0.053 C20 79Y 6 79Y C21 C7 C 0 1 Y N N 17.422 18.246 13.774 -3.630 -2.971 0.309 C21 79Y 7 79Y C22 C8 C 0 1 Y N N 16.481 17.414 14.406 -2.917 -1.783 0.244 C22 79Y 8 79Y C24 C9 C 0 1 N N N 15.621 18.959 16.164 -4.763 -0.319 -0.055 C24 79Y 9 79Y C26 C10 C 0 1 Y N N 14.659 19.107 17.258 -5.390 1.004 0.116 C26 79Y 10 79Y C28 C11 C 0 1 Y N N 13.038 18.719 18.629 -6.806 2.674 0.000 C28 79Y 11 79Y C1 C12 C 0 1 N N N 13.116 13.966 21.317 6.410 -0.917 1.811 C1 79Y 12 79Y S2 S1 S 0 1 N N N 11.999 15.203 20.623 5.907 -0.554 0.106 S2 79Y 13 79Y O3 O1 O 0 1 N N N 10.732 15.150 21.266 6.949 0.119 -0.588 O3 79Y 14 79Y O4 O2 O 0 1 N N N 12.722 16.421 20.545 5.248 -1.674 -0.468 O4 79Y 15 79Y N5 N1 N 0 1 N N N 11.798 14.618 19.080 4.716 0.586 0.261 N5 79Y 16 79Y O8 O3 O 0 1 N N N 11.582 13.544 16.542 2.772 2.381 -0.483 O8 79Y 17 79Y C9 C13 C 0 1 N N S 12.446 14.684 16.628 2.484 0.988 -0.629 C9 79Y 18 79Y C11 C14 C 0 1 N N N 12.867 14.893 18.086 3.304 0.193 0.393 C11 79Y 19 79Y C12 C15 C 0 1 Y N N 13.705 14.456 15.834 1.015 0.750 -0.390 C12 79Y 20 79Y S14 S2 S 0 1 Y N N 15.686 13.398 14.678 -1.448 1.069 0.059 S14 79Y 21 79Y N16 N2 N 0 1 Y N N 14.402 15.454 15.337 0.499 -0.458 -0.366 N16 79Y 22 79Y C18 C16 C 0 1 Y N N 17.309 15.570 13.027 -0.923 -3.029 -0.319 C18 79Y 23 79Y C19 C17 C 0 1 Y N N 18.219 16.413 12.413 -1.648 -4.202 -0.257 C19 79Y 24 79Y N23 N3 N 0 1 N N N 15.612 17.811 15.444 -3.557 -0.568 0.491 N23 79Y 25 79Y O25 O4 O 0 1 N N N 16.380 19.881 15.952 -5.335 -1.185 -0.689 O25 79Y 26 79Y N27 N4 N 0 1 Y N N 13.689 18.266 17.557 -6.604 1.385 -0.384 N27 79Y 27 79Y C29 C18 C 0 1 Y N N 13.621 19.880 19.026 -5.722 3.048 0.723 C29 79Y 28 79Y N30 N5 N 0 1 Y N N 14.659 20.125 18.176 -4.880 2.019 0.780 N30 79Y 29 79Y H1 H1 H 0 1 N N N 9.720 14.294 19.216 6.083 2.165 -0.006 H1 79Y 30 79Y H2 H2 H 0 1 N N N 10.726 12.807 19.203 4.863 2.431 1.266 H2 79Y 31 79Y H3 H3 H 0 1 N N N 9.780 14.520 16.893 4.258 3.807 -0.656 H3 79Y 32 79Y H4 H4 H 0 1 N N N 9.747 12.734 17.090 4.403 2.412 -1.753 H4 79Y 33 79Y H5 H5 H 0 1 N N N 13.749 12.302 15.938 0.405 2.806 -0.173 H5 79Y 34 79Y H6 H6 H 0 1 N N N 18.985 18.418 12.306 -3.556 -5.096 0.105 H6 79Y 35 79Y H7 H7 H 0 1 N N N 17.485 19.286 14.060 -4.680 -2.957 0.559 H7 79Y 36 79Y H8 H8 H 0 1 N N N 12.191 18.244 19.101 -7.667 3.284 -0.228 H8 79Y 37 79Y H9 H9 H 0 1 N N N 13.346 14.224 22.361 6.778 -0.007 2.283 H9 79Y 38 79Y H10 H10 H 0 1 N N N 12.636 12.977 21.281 5.554 -1.296 2.369 H10 79Y 39 79Y H11 H11 H 0 1 N N N 14.047 13.943 20.731 7.201 -1.668 1.804 H11 79Y 40 79Y H12 H12 H 0 1 N N N 11.936 15.588 16.263 2.746 0.666 -1.636 H12 79Y 41 79Y H13 H13 H 0 1 N N N 13.714 14.224 18.298 3.200 -0.874 0.198 H13 79Y 42 79Y H14 H14 H 0 1 N N N 13.186 15.939 18.205 2.953 0.418 1.400 H14 79Y 43 79Y H15 H15 H 0 1 N N N 17.264 14.530 12.740 0.129 -3.056 -0.562 H15 79Y 44 79Y H16 H16 H 0 1 N N N 18.881 16.032 11.649 -1.162 -5.146 -0.455 H16 79Y 45 79Y H17 H17 H 0 1 N N N 14.893 17.158 15.680 -3.133 0.097 1.056 H17 79Y 46 79Y H18 H18 H 0 1 N N N 13.476 17.425 17.060 -7.207 0.840 -0.913 H18 79Y 47 79Y H19 H19 H 0 1 N N N 13.318 20.495 19.860 -5.568 4.016 1.175 H19 79Y 48 # 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 79Y C19 C20 DOUB Y N 1 79Y C19 C18 SING Y N 2 79Y C20 C21 SING Y N 3 79Y C18 C17 DOUB Y N 4 79Y C21 C22 DOUB Y N 5 79Y C17 C22 SING Y N 6 79Y C17 C15 SING N N 7 79Y C22 N23 SING N N 8 79Y C15 S14 SING Y N 9 79Y C15 N16 DOUB Y N 10 79Y S14 C13 SING Y N 11 79Y N16 C12 SING Y N 12 79Y N23 C24 SING N N 13 79Y C13 C12 DOUB Y N 14 79Y C12 C9 SING N N 15 79Y O25 C24 DOUB N N 16 79Y C24 C26 SING N N 17 79Y O8 C9 SING N N 18 79Y O8 C7 SING N N 19 79Y C9 C11 SING N N 20 79Y C26 N27 SING Y N 21 79Y C26 N30 DOUB Y N 22 79Y C7 C6 SING N N 23 79Y N27 C28 SING Y N 24 79Y C11 N5 SING N N 25 79Y N30 C29 SING Y N 26 79Y C28 C29 DOUB Y N 27 79Y C6 N5 SING N N 28 79Y N5 S2 SING N N 29 79Y O4 S2 DOUB N N 30 79Y S2 O3 DOUB N N 31 79Y S2 C1 SING N N 32 79Y C6 H1 SING N N 33 79Y C6 H2 SING N N 34 79Y C7 H3 SING N N 35 79Y C7 H4 SING N N 36 79Y C13 H5 SING N N 37 79Y C20 H6 SING N N 38 79Y C21 H7 SING N N 39 79Y C28 H8 SING N N 40 79Y C1 H9 SING N N 41 79Y C1 H10 SING N N 42 79Y C1 H11 SING N N 43 79Y C9 H12 SING N N 44 79Y C11 H13 SING N N 45 79Y C11 H14 SING N N 46 79Y C18 H15 SING N N 47 79Y C19 H16 SING N N 48 79Y N23 H17 SING N N 49 79Y N27 H18 SING N N 50 79Y C29 H19 SING N N 51 # 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 79Y SMILES ACDLabs 12.01 "C1N(S(C)(=O)=O)CC(OC1)c2csc(n2)c3c(cccc3)NC(c4nccn4)=O" 79Y InChI InChI 1.03 "InChI=1S/C18H19N5O4S2/c1-29(25,26)23-8-9-27-15(10-23)14-11-28-18(22-14)12-4-2-3-5-13(12)21-17(24)16-19-6-7-20-16/h2-7,11,15H,8-10H2,1H3,(H,19,20)(H,21,24)/t15-/m0/s1" 79Y InChIKey InChI 1.03 MPCBXJASUBLGMA-HNNXBMFYSA-N 79Y SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4" 79Y SMILES CACTVS 3.385 "C[S](=O)(=O)N1CCO[CH](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4" 79Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4" 79Y SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCOC(C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4" # 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 79Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide" 79Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[4-[(2~{S})-4-methylsulfonylmorpholin-2-yl]-1,3-thiazol-2-yl]phenyl]-1~{H}-imidazole-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 79Y "Create component" 2016-09-20 RCSB 79Y "Initial release" 2017-01-25 RCSB #