data_0KW # _chem_comp.id 0KW _chem_comp.name "N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 Cl N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-06 _chem_comp.pdbx_modified_date 2013-03-15 _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 436.956 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0KW _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 4DKV _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 0KW C01 C01 C 0 1 Y N N 25.089 -14.443 43.164 6.872 1.047 0.194 C01 0KW 1 0KW C02 C02 C 0 1 Y N N 24.406 -14.565 42.012 5.877 0.828 1.131 C02 0KW 2 0KW C03 C03 C 0 1 Y N N 25.061 -14.785 40.850 4.650 0.334 0.734 C03 0KW 3 0KW C04 C04 C 0 1 Y N N 26.399 -14.892 40.861 4.415 0.057 -0.607 C04 0KW 4 0KW C05 C05 C 0 1 Y N N 27.078 -14.757 42.019 5.415 0.278 -1.545 C05 0KW 5 0KW C06 C06 C 0 1 Y N N 26.417 -14.529 43.169 6.640 0.772 -1.142 C06 0KW 6 0KW CL1 CL1 CL 0 0 N N N 24.296 -14.153 44.630 8.410 1.675 0.696 CL1 0KW 7 0KW N08 N08 N 0 1 N N N 27.231 -15.129 39.707 3.174 -0.443 -1.012 N08 0KW 8 0KW C09 C09 C 0 1 N N N 26.811 -14.891 38.372 2.052 -0.063 -0.369 C09 0KW 9 0KW C10 C10 C 0 1 N N N 27.774 -15.160 37.224 0.742 -0.686 -0.723 C10 0KW 10 0KW N11 N11 N 0 1 N N N 27.371 -14.896 35.858 -0.380 -0.306 -0.080 N11 0KW 11 0KW O12 O12 O 0 1 N N N 28.879 -15.564 37.463 0.687 -1.535 -1.589 O12 0KW 12 0KW O13 O13 O 0 1 N N N 25.717 -14.497 38.145 2.107 0.785 0.498 O13 0KW 13 0KW C14 C14 C 0 1 N N S 28.254 -15.153 34.770 -1.666 -0.918 -0.427 C14 0KW 14 0KW C15 C15 C 0 1 N N S 27.552 -15.860 33.649 -1.837 -2.223 0.353 C15 0KW 15 0KW C16 C16 C 0 1 Y N N 28.911 -13.919 34.202 -2.784 0.029 -0.072 C16 0KW 16 0KW C17 C17 C 0 1 N N N 26.130 -16.197 33.816 -0.702 -3.184 -0.007 C17 0KW 17 0KW C18 C18 C 0 1 N N N 25.611 -16.794 32.551 -0.888 -4.496 0.760 C18 0KW 18 0KW C19 C19 C 0 1 N N N 26.413 -17.858 31.967 -2.258 -5.088 0.418 C19 0KW 19 0KW C20 C20 C 0 1 N N N 27.868 -17.672 32.099 -3.348 -4.072 0.765 C20 0KW 20 0KW N21 N21 N 0 1 N N N 28.200 -17.135 33.422 -3.126 -2.835 0.006 N21 0KW 21 0KW N22 N22 N 0 1 Y N N 30.111 -13.974 33.642 -2.872 0.687 1.034 N22 0KW 22 0KW C23 C23 C 0 1 Y N N 30.472 -12.756 33.137 -3.918 1.475 1.183 C23 0KW 23 0KW C24 C24 C 0 1 Y N N 29.541 -11.710 33.257 -4.759 1.482 0.144 C24 0KW 24 0KW S25 S25 S 0 1 Y N N 28.172 -12.380 34.056 -4.116 0.392 -1.082 S25 0KW 25 0KW C26 C26 C 0 1 N N N 31.813 -12.595 32.477 -4.149 2.297 2.425 C26 0KW 26 0KW C27 C27 C 0 1 N N N 29.697 -10.277 32.763 -6.030 2.284 0.038 C27 0KW 27 0KW C28 C28 C 0 1 N N N 28.359 -9.511 32.805 -5.723 3.646 -0.588 C28 0KW 28 0KW O29 O29 O 0 1 N N N 28.456 -8.227 32.291 -6.929 4.406 -0.688 O29 0KW 29 0KW H1 H1 H 0 1 N N N 23.329 -14.487 42.015 6.060 1.043 2.173 H1 0KW 30 0KW H2 H2 H 0 1 N N N 24.514 -14.874 39.923 3.874 0.163 1.465 H2 0KW 31 0KW H3 H3 H 0 1 N N N 28.155 -14.832 42.023 5.235 0.064 -2.588 H3 0KW 32 0KW H4 H4 H 0 1 N N N 26.963 -14.416 44.094 7.417 0.949 -1.872 H4 0KW 33 0KW H5 H5 H 0 1 N N N 28.155 -15.481 39.856 3.121 -1.064 -1.755 H5 0KW 34 0KW H6 H6 H 0 1 N N N 26.459 -14.528 35.676 -0.337 0.371 0.613 H6 0KW 35 0KW H7 H7 H 0 1 N N N 29.057 -15.816 35.125 -1.692 -1.127 -1.496 H7 0KW 36 0KW H8 H8 H 0 1 N N N 27.658 -15.246 32.742 -1.811 -2.014 1.422 H8 0KW 37 0KW H9 H9 H 0 1 N N N 25.562 -15.285 34.052 -0.719 -3.383 -1.079 H9 0KW 38 0KW H10 H10 H 0 1 N N N 26.018 -16.921 34.637 0.254 -2.736 0.264 H10 0KW 39 0KW H12 H12 H 0 1 N N N 25.531 -15.987 31.807 -0.106 -5.200 0.474 H12 0KW 40 0KW H11 H11 H 0 1 N N N 24.611 -17.203 32.758 -0.831 -4.304 1.831 H11 0KW 41 0KW H13 H13 H 0 1 N N N 26.171 -17.922 30.896 -2.300 -5.317 -0.647 H13 0KW 42 0KW H14 H14 H 0 1 N N N 26.142 -18.803 32.461 -2.414 -6.000 0.993 H14 0KW 43 0KW H16 H16 H 0 1 N N N 28.370 -18.642 31.966 -4.324 -4.484 0.510 H16 0KW 44 0KW H15 H15 H 0 1 N N N 28.215 -16.970 31.326 -3.315 -3.854 1.833 H15 0KW 45 0KW H17 H17 H 0 1 N N N 27.899 -17.783 34.122 -3.191 -3.003 -0.987 H17 0KW 46 0KW H20 H20 H 0 1 N N N 32.350 -13.555 32.498 -4.727 1.715 3.142 H20 0KW 47 0KW H19 H19 H 0 1 N N N 31.672 -12.277 31.434 -3.189 2.567 2.865 H19 0KW 48 0KW H21 H21 H 0 1 N N N 32.398 -11.836 33.016 -4.697 3.202 2.164 H21 0KW 49 0KW H22 H22 H 0 1 N N N 30.065 -10.295 31.727 -6.746 1.750 -0.586 H22 0KW 50 0KW H23 H23 H 0 1 N N N 30.426 -9.757 33.402 -6.453 2.428 1.033 H23 0KW 51 0KW H25 H25 H 0 1 N N N 28.024 -9.446 33.851 -5.008 4.180 0.037 H25 0KW 52 0KW H24 H24 H 0 1 N N N 27.616 -10.069 32.216 -5.301 3.501 -1.582 H24 0KW 53 0KW H26 H26 H 0 1 N N N 27.608 -7.801 32.340 -6.809 5.284 -1.077 H26 0KW 54 # 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 0KW C19 C20 SING N N 1 0KW C19 C18 SING N N 2 0KW C20 N21 SING N N 3 0KW O29 C28 SING N N 4 0KW C26 C23 SING N N 5 0KW C18 C17 SING N N 6 0KW C27 C28 SING N N 7 0KW C27 C24 SING N N 8 0KW C23 C24 DOUB Y N 9 0KW C23 N22 SING Y N 10 0KW C24 S25 SING Y N 11 0KW N21 C15 SING N N 12 0KW N22 C16 DOUB Y N 13 0KW C15 C17 SING N N 14 0KW C15 C14 SING N N 15 0KW S25 C16 SING Y N 16 0KW C16 C14 SING N N 17 0KW C14 N11 SING N N 18 0KW N11 C10 SING N N 19 0KW C10 O12 DOUB N N 20 0KW C10 C09 SING N N 21 0KW O13 C09 DOUB N N 22 0KW C09 N08 SING N N 23 0KW N08 C04 SING N N 24 0KW C03 C04 DOUB Y N 25 0KW C03 C02 SING Y N 26 0KW C04 C05 SING Y N 27 0KW C02 C01 DOUB Y N 28 0KW C05 C06 DOUB Y N 29 0KW C01 C06 SING Y N 30 0KW C01 CL1 SING N N 31 0KW C02 H1 SING N N 32 0KW C03 H2 SING N N 33 0KW C05 H3 SING N N 34 0KW C06 H4 SING N N 35 0KW N08 H5 SING N N 36 0KW N11 H6 SING N N 37 0KW C14 H7 SING N N 38 0KW C15 H8 SING N N 39 0KW C17 H9 SING N N 40 0KW C17 H10 SING N N 41 0KW C18 H12 SING N N 42 0KW C18 H11 SING N N 43 0KW C19 H13 SING N N 44 0KW C19 H14 SING N N 45 0KW C20 H16 SING N N 46 0KW C20 H15 SING N N 47 0KW N21 H17 SING N N 48 0KW C26 H20 SING N N 49 0KW C26 H19 SING N N 50 0KW C26 H21 SING N N 51 0KW C27 H22 SING N N 52 0KW C27 H23 SING N N 53 0KW C28 H25 SING N N 54 0KW C28 H24 SING N N 55 0KW O29 H26 SING N N 56 # 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 0KW SMILES ACDLabs 12.01 "O=C(NC(c1nc(c(s1)CCO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3" 0KW InChI InChI 1.03 "InChI=1S/C20H25ClN4O3S/c1-12-16(9-11-26)29-20(23-12)17(15-4-2-3-10-22-15)25-19(28)18(27)24-14-7-5-13(21)6-8-14/h5-8,15,17,22,26H,2-4,9-11H2,1H3,(H,24,27)(H,25,28)/t15-,17-/m0/s1" 0KW InChIKey InChI 1.03 CXKXTRRHRJSSBG-RDJZCZTQSA-N 0KW SMILES_CANONICAL CACTVS 3.370 "Cc1nc(sc1CCO)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3" 0KW SMILES CACTVS 3.370 "Cc1nc(sc1CCO)[CH](NC(=O)C(=O)Nc2ccc(Cl)cc2)[CH]3CCCCN3" 0KW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(sc(n1)[C@H]([C@@H]2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CCO" 0KW SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(sc(n1)C(C2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CCO" # 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 0KW "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide" 0KW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(4-chlorophenyl)-N'-[(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]ethanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0KW "Create component" 2013-02-06 RCSB 0KW "Other modification" 2013-03-13 RCSB 0KW "Initial release" 2013-03-20 RCSB #