data_KUW # _chem_comp.id KUW _chem_comp.name "2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 Cl N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-28 _chem_comp.pdbx_modified_date 2019-11-22 _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 519.013 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KUW _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 6S4N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KUW C1 C1 C 0 1 N N N -4.765 9.329 1.934 -5.354 2.717 1.886 C1 KUW 1 KUW C2 C2 C 0 1 N N N -3.891 8.315 1.173 -5.822 1.787 0.766 C2 KUW 2 KUW C3 C3 C 0 1 N N N -4.815 7.423 0.341 -6.220 2.619 -0.455 C3 KUW 3 KUW C7 C4 C 0 1 N N N -1.553 7.059 3.904 -2.601 0.110 -0.354 C7 KUW 4 KUW C8 C5 C 0 1 N N N -2.339 5.960 4.143 -3.098 -1.130 -0.118 C8 KUW 5 KUW C9 C6 C 0 1 Y N N -2.245 4.833 5.083 -2.441 -2.433 -0.311 C9 KUW 6 KUW C10 C7 C 0 1 Y N N -2.379 5.027 6.473 -2.510 -3.410 0.687 C10 KUW 7 KUW C11 C8 C 0 1 Y N N -2.299 3.926 7.318 -1.892 -4.628 0.498 C11 KUW 8 KUW C12 C9 C 0 1 Y N N -2.105 2.649 6.798 -1.205 -4.885 -0.676 C12 KUW 9 KUW C13 C10 C 0 1 Y N N -1.984 2.446 5.422 -1.132 -3.923 -1.668 C13 KUW 10 KUW C14 C11 C 0 1 Y N N -2.053 3.540 4.565 -1.750 -2.702 -1.497 C14 KUW 11 KUW O17 O1 O 0 1 N N N -3.430 5.058 1.995 -5.650 -1.270 -0.499 O17 KUW 12 KUW N18 N1 N 0 1 N N N -0.401 7.457 4.598 -1.311 0.322 -0.845 N18 KUW 13 KUW C19 C12 C 0 1 N N N 0.395 6.623 5.496 -0.863 1.680 -1.166 C19 KUW 14 KUW C20 C13 C 0 1 N N N 1.135 5.520 4.720 -0.326 2.353 0.100 C20 KUW 15 KUW C21 C14 C 0 1 N N N 1.893 4.653 5.725 0.887 1.573 0.612 C21 KUW 16 KUW C24 C15 C 0 1 N N N 1.353 7.524 6.287 0.252 1.617 -2.214 C24 KUW 17 KUW N26 N2 N 0 1 Y N N 4.899 6.291 6.891 3.083 -0.320 0.412 N26 KUW 18 KUW C27 C16 C 0 1 Y N N 6.209 6.161 7.063 4.167 -0.916 0.871 C27 KUW 19 KUW C30 C17 C 0 1 N N N 8.571 4.668 8.900 7.351 -1.530 0.369 C30 KUW 20 KUW C33 C18 C 0 1 Y N N 5.947 3.782 7.193 5.409 1.111 0.623 C33 KUW 21 KUW C34 C19 C 0 1 Y N N 4.583 3.944 7.010 4.257 1.709 0.146 C34 KUW 22 KUW N4 N3 N 0 1 N N N -3.178 7.569 2.220 -4.735 0.875 0.402 N4 KUW 23 KUW C5 C20 C 0 1 N N N -2.042 7.928 2.850 -3.515 1.200 -0.062 C5 KUW 24 KUW O6 O2 O 0 1 N N N -1.447 8.965 2.585 -3.193 2.360 -0.236 O6 KUW 25 KUW S15 S1 S 0 1 N N N -3.622 6.108 2.927 -4.738 -0.795 0.482 S15 KUW 26 KUW O16 O3 O 0 1 N N N -4.860 6.316 3.583 -4.785 -1.158 1.855 O16 KUW 27 KUW N22 N4 N 0 1 N N N 2.699 5.483 6.661 1.925 1.542 -0.427 N22 KUW 28 KUW C23 C21 C 0 1 N N N 2.081 6.655 7.317 1.447 0.858 -1.635 C23 KUW 29 KUW C25 C22 C 0 1 Y N N 4.065 5.243 6.842 3.091 0.954 0.052 C25 KUW 30 KUW C28 C23 C 0 1 Y N N 6.767 4.902 7.215 5.357 -0.228 0.991 C28 KUW 31 KUW C29 C24 C 0 1 N N N 8.250 4.717 7.424 6.588 -0.921 1.517 C29 KUW 32 KUW O31 O4 O 0 1 N N N 7.780 5.013 9.750 8.489 -2.202 0.601 O31 KUW 33 KUW O32 O5 O 0 1 N N N 9.770 4.231 9.294 6.938 -1.413 -0.761 O32 KUW 34 KUW CL1 CL1 CL 0 0 N N N 3.612 2.502 6.993 4.264 3.379 -0.328 CL1 KUW 35 KUW H1 H1 H 0 1 N N N -4.123 9.984 2.541 -5.071 2.124 2.756 H1 KUW 36 KUW H2 H2 H 0 1 N N N -5.332 9.937 1.214 -4.495 3.294 1.544 H2 KUW 37 KUW H3 H3 H 0 1 N N N -5.464 8.790 2.590 -6.163 3.395 2.157 H3 KUW 38 KUW H4 H4 H 0 1 N N N -3.185 8.845 0.517 -6.682 1.210 1.107 H4 KUW 39 KUW H5 H5 H 0 1 N N N -4.214 6.688 -0.214 -5.361 3.196 -0.797 H5 KUW 40 KUW H6 H6 H 0 1 N N N -5.514 6.897 1.008 -6.554 1.956 -1.254 H6 KUW 41 KUW H7 H7 H 0 1 N N N -5.382 8.043 -0.369 -7.029 3.297 -0.185 H7 KUW 42 KUW H8 H8 H 0 1 N N N -2.541 6.016 6.875 -3.045 -3.210 1.604 H8 KUW 43 KUW H9 H9 H 0 1 N N N -2.388 4.062 8.386 -1.944 -5.383 1.268 H9 KUW 44 KUW H10 H10 H 0 1 N N N -2.047 1.804 7.468 -0.723 -5.841 -0.818 H10 KUW 45 KUW H11 H11 H 0 1 N N N -1.839 1.451 5.027 -0.594 -4.131 -2.581 H11 KUW 46 KUW H12 H12 H 0 1 N N N -1.959 3.396 3.499 -1.696 -1.954 -2.274 H12 KUW 47 KUW H13 H13 H 0 1 N N N 0.237 7.764 3.892 -0.711 -0.429 -0.974 H13 KUW 48 KUW H14 H14 H 0 1 N N N -0.279 6.134 6.215 -1.701 2.256 -1.559 H14 KUW 49 KUW H15 H15 H 0 1 N N N 0.410 4.903 4.168 -0.029 3.377 -0.131 H15 KUW 50 KUW H16 H16 H 0 1 N N N 1.844 5.975 4.012 -1.102 2.363 0.865 H16 KUW 51 KUW H17 H17 H 0 1 N N N 1.169 4.061 6.304 1.281 2.058 1.505 H17 KUW 52 KUW H18 H18 H 0 1 N N N 2.565 3.976 5.178 0.586 0.554 0.855 H18 KUW 53 KUW H19 H19 H 0 1 N N N 2.083 7.983 5.604 -0.112 1.100 -3.102 H19 KUW 54 KUW H20 H20 H 0 1 N N N 0.784 8.313 6.800 0.557 2.628 -2.481 H20 KUW 55 KUW H21 H21 H 0 1 N N N 6.840 7.037 7.084 4.123 -1.957 1.156 H21 KUW 56 KUW H22 H22 H 0 1 N N N 6.368 2.795 7.317 6.328 1.671 0.708 H22 KUW 57 KUW H23 H23 H 0 1 N N N 2.865 7.252 7.805 1.144 -0.158 -1.381 H23 KUW 58 KUW H24 H24 H 0 1 N N N 1.360 6.309 8.073 2.248 0.823 -2.373 H24 KUW 59 KUW H25 H25 H 0 1 N N N 8.568 3.776 6.952 6.293 -1.705 2.214 H25 KUW 60 KUW H26 H26 H 0 1 N N N 8.789 5.558 6.963 7.221 -0.197 2.031 H26 KUW 61 KUW H27 H27 H 0 1 N N N 8.172 4.908 10.609 8.943 -2.574 -0.167 H27 KUW 62 # # 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 KUW C3 C2 SING N N 1 KUW C2 C1 SING N N 2 KUW C2 N4 SING N N 3 KUW O17 S15 DOUB N N 4 KUW N4 C5 SING N N 5 KUW N4 S15 SING N N 6 KUW O6 C5 DOUB N N 7 KUW C5 C7 SING N N 8 KUW S15 O16 DOUB N N 9 KUW S15 C8 SING N N 10 KUW C7 C8 DOUB N N 11 KUW C7 N18 SING N N 12 KUW C8 C9 SING N N 13 KUW C14 C9 DOUB Y N 14 KUW C14 C13 SING Y N 15 KUW N18 C19 SING N N 16 KUW C20 C19 SING N N 17 KUW C20 C21 SING N N 18 KUW C9 C10 SING Y N 19 KUW C13 C12 DOUB Y N 20 KUW C19 C24 SING N N 21 KUW C21 N22 SING N N 22 KUW C24 C23 SING N N 23 KUW C10 C11 DOUB Y N 24 KUW N22 C25 SING N N 25 KUW N22 C23 SING N N 26 KUW C12 C11 SING Y N 27 KUW C25 N26 DOUB Y N 28 KUW C25 C34 SING Y N 29 KUW N26 C27 SING Y N 30 KUW CL1 C34 SING N N 31 KUW C34 C33 DOUB Y N 32 KUW C27 C28 DOUB Y N 33 KUW C33 C28 SING Y N 34 KUW C28 C29 SING N N 35 KUW C29 C30 SING N N 36 KUW C30 O32 DOUB N N 37 KUW C30 O31 SING N N 38 KUW C1 H1 SING N N 39 KUW C1 H2 SING N N 40 KUW C1 H3 SING N N 41 KUW C2 H4 SING N N 42 KUW C3 H5 SING N N 43 KUW C3 H6 SING N N 44 KUW C3 H7 SING N N 45 KUW C10 H8 SING N N 46 KUW C11 H9 SING N N 47 KUW C12 H10 SING N N 48 KUW C13 H11 SING N N 49 KUW C14 H12 SING N N 50 KUW N18 H13 SING N N 51 KUW C19 H14 SING N N 52 KUW C20 H15 SING N N 53 KUW C20 H16 SING N N 54 KUW C21 H17 SING N N 55 KUW C21 H18 SING N N 56 KUW C24 H19 SING N N 57 KUW C24 H20 SING N N 58 KUW C27 H21 SING N N 59 KUW C33 H22 SING N N 60 KUW C23 H23 SING N N 61 KUW C23 H24 SING N N 62 KUW C29 H25 SING N N 63 KUW C29 H26 SING N N 64 KUW O31 H27 SING N N 65 # # 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 KUW InChI InChI 1.03 "InChI=1S/C24H27ClN4O5S/c1-15(2)29-24(32)21(22(35(29,33)34)17-6-4-3-5-7-17)27-18-8-10-28(11-9-18)23-19(25)12-16(14-26-23)13-20(30)31/h3-7,12,14-15,18,27H,8-11,13H2,1-2H3,(H,30,31)" KUW InChIKey InChI 1.03 JSAUQHYJLCPNIF-UHFFFAOYSA-N KUW SMILES_CANONICAL CACTVS 3.385 "CC(C)N1C(=O)C(=C(c2ccccc2)[S]1(=O)=O)NC3CCN(CC3)c4ncc(CC(O)=O)cc4Cl" KUW SMILES CACTVS 3.385 "CC(C)N1C(=O)C(=C(c2ccccc2)[S]1(=O)=O)NC3CCN(CC3)c4ncc(CC(O)=O)cc4Cl" KUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)C(=C(S1(=O)=O)c2ccccc2)NC3CCN(CC3)c4c(cc(cn4)CC(=O)O)Cl" KUW SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)C(=C(S1(=O)=O)c2ccccc2)NC3CCN(CC3)c4c(cc(cn4)CC(=O)O)Cl" # _pdbx_chem_comp_identifier.comp_id KUW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KUW "Create component" 2019-06-28 PDBE KUW "Initial release" 2019-11-27 RCSB ##