data_4KK # _chem_comp.id 4KK _chem_comp.name "2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 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 2015-03-30 _chem_comp.pdbx_modified_date 2015-06-05 _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 325.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4KK _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 4YVE _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 4KK C1 C1 C 0 1 N N N 1.208 134.152 29.655 7.359 -1.580 1.081 C1 4KK 1 4KK C3 C2 C 0 1 Y N N 2.033 135.425 27.742 5.464 -0.249 0.544 C3 4KK 2 4KK C4 C3 C 0 1 Y N N 2.982 136.440 27.551 5.974 -0.142 -0.742 C4 4KK 3 4KK C5 C4 C 0 1 Y N N 2.790 137.403 26.560 5.291 0.586 -1.697 C5 4KK 4 4KK C6 C5 C 0 1 Y N N 1.662 137.366 25.747 4.099 1.207 -1.372 C6 4KK 5 4KK C7 C6 C 0 1 Y N N 0.730 136.346 25.900 3.588 1.102 -0.092 C7 4KK 6 4KK C8 C7 C 0 1 Y N N 0.916 135.382 26.890 4.265 0.370 0.865 C8 4KK 7 4KK C9 C8 C 0 1 N N N -0.490 136.279 25.007 2.289 1.781 0.258 C9 4KK 8 4KK C10 C9 C 0 1 N N N -0.149 135.461 23.795 1.143 0.839 -0.006 C10 4KK 9 4KK O2 O1 O 0 1 N N N 2.235 134.464 28.700 6.134 -0.964 1.485 O2 4KK 10 4KK C13 C10 C 0 1 Y N N 0.181 135.428 21.395 -1.180 0.364 -0.007 C13 4KK 11 4KK C15 C11 C 0 1 Y N N 0.666 135.442 19.205 -3.307 -0.318 -0.101 C15 4KK 12 4KK C16 C12 C 0 1 Y N N 1.061 134.167 19.455 -2.777 -1.463 -0.569 C16 4KK 13 4KK C18 C13 C 0 1 Y N N 0.689 136.080 17.849 -4.766 -0.137 0.082 C18 4KK 14 4KK O11 O2 O 0 1 N N N 0.149 134.298 23.944 1.360 -0.274 -0.436 O11 4KK 15 4KK N12 N1 N 0 1 N N N -0.191 136.048 22.579 -0.123 1.233 0.236 N12 4KK 16 4KK N14 N2 N 0 1 Y N N 0.218 136.075 20.280 -2.432 0.636 0.188 N14 4KK 17 4KK S17 S1 S 0 1 Y N N 0.834 133.797 21.163 -1.026 -1.273 -0.636 S17 4KK 18 4KK C19 C14 C 0 1 Y N N 1.251 135.413 16.727 -5.285 1.067 0.571 C19 4KK 19 4KK C20 C15 C 0 1 Y N N 1.219 136.013 15.468 -6.649 1.193 0.725 C20 4KK 20 4KK N21 N3 N 0 1 Y N N 0.688 137.232 15.332 -7.461 0.199 0.418 N21 4KK 21 4KK C22 C16 C 0 1 Y N N 0.155 137.898 16.368 -7.013 -0.952 -0.046 C22 4KK 22 4KK C23 C17 C 0 1 Y N N 0.130 137.356 17.644 -5.663 -1.162 -0.236 C23 4KK 23 4KK H1 H1 H 0 1 N N N 1.564 133.361 30.332 7.164 -2.278 0.267 H1 4KK 24 4KK H2 H2 H 0 1 N N N 0.965 135.052 30.239 8.057 -0.814 0.744 H2 4KK 25 4KK H3 H3 H 0 1 N N N 0.309 133.804 29.126 7.790 -2.118 1.925 H3 4KK 26 4KK H4 H4 H 0 1 N N N 3.864 136.476 28.173 6.905 -0.627 -0.996 H4 4KK 27 4KK H5 H5 H 0 1 N N N 3.523 138.184 26.423 5.688 0.669 -2.698 H5 4KK 28 4KK H6 H6 H 0 1 N N N 1.510 138.129 24.998 3.569 1.780 -2.119 H6 4KK 29 4KK H7 H7 H 0 1 N N N 0.191 134.590 27.004 3.865 0.288 1.865 H7 4KK 30 4KK H8 H8 H 0 1 N N N -0.781 137.294 24.700 2.297 2.058 1.313 H8 4KK 31 4KK H9 H9 H 0 1 N N N -1.322 135.808 25.551 2.171 2.677 -0.352 H9 4KK 32 4KK H10 H10 H 0 1 N N N 1.455 133.483 18.718 -3.329 -2.346 -0.857 H10 4KK 33 4KK H11 H11 H 0 1 N N N -0.512 136.994 22.529 -0.296 2.123 0.581 H11 4KK 34 4KK H12 H12 H 0 1 N N N 1.704 134.440 16.849 -4.627 1.884 0.825 H12 4KK 35 4KK H13 H13 H 0 1 N N N 1.621 135.496 14.609 -7.060 2.118 1.102 H13 4KK 36 4KK H14 H14 H 0 1 N N N -0.264 138.880 16.204 -7.713 -1.740 -0.284 H14 4KK 37 4KK H15 H15 H 0 1 N N N -0.310 137.902 18.465 -5.303 -2.106 -0.617 H15 4KK 38 # 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 4KK N21 C20 DOUB Y N 1 4KK N21 C22 SING Y N 2 4KK C20 C19 SING Y N 3 4KK C22 C23 DOUB Y N 4 4KK C19 C18 DOUB Y N 5 4KK C23 C18 SING Y N 6 4KK C18 C15 SING N N 7 4KK C15 C16 DOUB Y N 8 4KK C15 N14 SING Y N 9 4KK C16 S17 SING Y N 10 4KK N14 C13 DOUB Y N 11 4KK S17 C13 SING Y N 12 4KK C13 N12 SING N N 13 4KK N12 C10 SING N N 14 4KK C10 O11 DOUB N N 15 4KK C10 C9 SING N N 16 4KK C9 C7 SING N N 17 4KK C6 C7 DOUB Y N 18 4KK C6 C5 SING Y N 19 4KK C7 C8 SING Y N 20 4KK C5 C4 DOUB Y N 21 4KK C8 C3 DOUB Y N 22 4KK C4 C3 SING Y N 23 4KK C3 O2 SING N N 24 4KK O2 C1 SING N N 25 4KK C1 H1 SING N N 26 4KK C1 H2 SING N N 27 4KK C1 H3 SING N N 28 4KK C4 H4 SING N N 29 4KK C5 H5 SING N N 30 4KK C6 H6 SING N N 31 4KK C8 H7 SING N N 32 4KK C9 H8 SING N N 33 4KK C9 H9 SING N N 34 4KK C16 H10 SING N N 35 4KK N12 H11 SING N N 36 4KK C19 H12 SING N N 37 4KK C20 H13 SING N N 38 4KK C22 H14 SING N N 39 4KK C23 H15 SING N N 40 # 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 4KK SMILES ACDLabs 12.01 "COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccncc3" 4KK InChI InChI 1.03 "InChI=1S/C17H15N3O2S/c1-22-14-4-2-3-12(9-14)10-16(21)20-17-19-15(11-23-17)13-5-7-18-8-6-13/h2-9,11H,10H2,1H3,(H,19,20,21)" 4KK InChIKey InChI 1.03 GOPDRFODUBCWMB-UHFFFAOYSA-N 4KK SMILES_CANONICAL CACTVS 3.385 "COc1cccc(CC(=O)Nc2scc(n2)c3ccncc3)c1" 4KK SMILES CACTVS 3.385 "COc1cccc(CC(=O)Nc2scc(n2)c3ccncc3)c1" 4KK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccncc3" 4KK SMILES "OpenEye OEToolkits" 1.9.2 "COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccncc3" # 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 4KK "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide" 4KK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(3-methoxyphenyl)-N-(4-pyridin-4-yl-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 4KK "Create component" 2015-03-30 RCSB 4KK "Initial release" 2015-06-10 RCSB #