data_CTM # _chem_comp.id CTM _chem_comp.name "(2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 Cl N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl-phenyl}-2-(S)-ethoxy-propionic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 431.932 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CTM _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 3FEI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CTM N1 N1 N 0 1 Y N N 48.077 31.095 35.190 -2.996 0.175 0.172 N1 CTM 1 CTM C2 C2 C 0 1 Y N N 48.356 31.488 36.423 -4.121 0.696 -0.224 C2 CTM 2 CTM S3 S3 S 0 1 Y N N 47.311 32.715 37.075 -3.799 2.255 -0.979 S3 CTM 3 CTM C4 C4 C 0 1 Y N N 46.989 31.768 34.700 -1.904 0.869 -0.054 C4 CTM 4 CTM C5 C5 C 0 1 Y N N 46.448 32.679 35.561 -2.076 2.043 -0.670 C5 CTM 5 CTM C6 C6 C 0 1 N N N 48.471 38.094 28.553 7.965 -0.650 0.284 C6 CTM 6 CTM C7 C7 C 0 1 Y N N 46.348 35.498 30.246 4.370 0.439 0.896 C7 CTM 7 CTM C8 C8 C 0 1 N N N 46.605 36.495 29.162 5.803 0.112 1.230 C8 CTM 8 CTM C9 C9 C 0 1 Y N N 49.419 31.002 37.294 -5.455 0.079 -0.066 C9 CTM 9 CTM C10 C10 C 0 1 Y N N 45.439 35.782 31.278 4.064 1.626 0.258 C10 CTM 10 CTM C11 C11 C 0 1 N N S 47.895 37.203 29.600 6.501 -0.444 -0.012 C11 CTM 11 CTM C12 C12 C 0 1 Y N N 45.220 34.852 32.278 2.751 1.929 -0.048 C12 CTM 12 CTM O13 O13 O 0 1 N N N 48.240 39.298 28.494 8.430 -1.765 0.283 O13 CTM 13 CTM C14 C14 C 0 1 Y N N 47.056 34.292 30.229 3.364 -0.451 1.225 C14 CTM 14 CTM C15 C15 C 0 1 Y N N 49.538 31.555 38.576 -6.593 0.739 -0.534 C15 CTM 15 CTM C16 C16 C 0 1 Y N N 50.315 30.000 36.896 -5.582 -1.169 0.546 C16 CTM 16 CTM C17 C17 C 0 1 N N N 46.395 31.568 33.320 -0.541 0.373 0.357 C17 CTM 17 CTM C18 C18 C 0 1 Y N N 45.929 33.656 32.232 1.740 1.040 0.285 C18 CTM 18 CTM O19 O19 O 0 1 N N N 45.668 32.776 33.235 0.448 1.335 -0.016 O19 CTM 19 CTM O20 O20 O 0 1 N N N 49.286 37.503 27.659 8.750 0.405 0.549 O20 CTM 20 CTM C21 C21 C 0 1 Y N N 51.426 30.140 39.038 -7.955 -1.078 0.228 C21 CTM 21 CTM C22 C22 C 0 1 Y N N 46.846 33.347 31.228 2.050 -0.154 0.921 C22 CTM 22 CTM C23 C23 C 0 1 Y N N 50.538 31.133 39.446 -7.835 0.158 -0.385 C23 CTM 23 CTM C24 C24 C 0 1 Y N N 51.315 29.576 37.767 -6.829 -1.740 0.690 C24 CTM 24 CTM CL25 CL25 CL 0 0 N N N 52.698 29.599 40.139 -9.521 -1.803 0.413 CL25 CTM 25 CTM O26 O26 O 0 1 N N N 47.699 37.991 30.772 5.908 -1.693 -0.374 O26 CTM 26 CTM C27 C27 C 0 1 N N N 44.671 37.066 31.316 5.163 2.592 -0.102 C27 CTM 27 CTM C28 C28 C 0 1 N N N 48.929 38.625 31.117 5.953 -1.974 -1.774 C28 CTM 28 CTM C29 C29 C 0 1 N N N 48.692 39.622 32.251 5.294 -3.329 -2.043 C29 CTM 29 CTM H5 H5 H 0 1 N N N 45.594 33.299 35.333 -1.295 2.740 -0.934 H5 CTM 30 CTM H8 H8 H 0 1 N N N 46.732 36.001 28.187 6.314 1.015 1.561 H8 CTM 31 CTM H8A H8A H 0 1 N N N 45.767 37.195 29.029 5.829 -0.633 2.026 H8A CTM 32 CTM H11 H11 H 0 1 N N N 48.600 36.382 29.797 6.393 0.261 -0.836 H11 CTM 33 CTM H12 H12 H 0 1 N N N 44.517 35.049 33.074 2.513 2.857 -0.547 H12 CTM 34 CTM H14 H14 H 0 1 N N N 47.766 34.094 29.440 3.606 -1.381 1.719 H14 CTM 35 CTM H15 H15 H 0 1 N N N 48.844 32.319 38.893 -6.500 1.703 -1.012 H15 CTM 36 CTM H16 H16 H 0 1 N N N 50.230 29.557 35.915 -4.705 -1.686 0.906 H16 CTM 37 CTM H17 H17 H 0 1 N N N 47.153 31.458 32.530 -0.518 0.228 1.437 H17 CTM 38 CTM H17A H17A H 0 0 N N N 45.808 30.648 33.183 -0.333 -0.573 -0.141 H17A CTM 39 CTM HO20 HO20 H 0 0 N N N 49.605 38.152 27.043 9.682 0.224 0.733 HO20 CTM 40 CTM H22 H22 H 0 1 N N N 47.375 32.406 31.226 1.265 -0.849 1.178 H22 CTM 41 CTM H23 H23 H 0 1 N N N 50.625 31.571 40.429 -8.715 0.668 -0.746 H23 CTM 42 CTM H24 H24 H 0 1 N N N 52.008 28.807 37.457 -6.929 -2.706 1.163 H24 CTM 43 CTM H27 H27 H 0 1 N N N 44.483 37.350 32.362 5.604 2.301 -1.056 H27 CTM 44 CTM H27A H27A H 0 0 N N N 45.254 37.856 30.821 4.751 3.598 -0.185 H27A CTM 45 CTM H27B H27B H 0 0 N N N 43.712 36.935 30.793 5.930 2.576 0.672 H27B CTM 46 CTM H28 H28 H 0 1 N N N 49.653 37.865 31.444 5.419 -1.196 -2.318 H28 CTM 47 CTM H28A H28A H 0 0 N N N 49.324 39.157 30.239 6.991 -2.003 -2.106 H28A CTM 48 CTM H29 H29 H 0 1 N N N 48.635 39.083 33.208 5.828 -4.108 -1.499 H29 CTM 49 CTM H29A H29A H 0 0 N N N 49.523 40.342 32.285 4.256 -3.300 -1.712 H29A CTM 50 CTM H29B H29B H 0 0 N N N 47.748 40.158 32.076 5.328 -3.543 -3.112 H29B CTM 51 # # 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 CTM N1 C2 DOUB Y N 1 CTM N1 C4 SING Y N 2 CTM C2 S3 SING Y N 3 CTM C2 C9 SING Y N 4 CTM S3 C5 SING Y N 5 CTM C4 C5 DOUB Y N 6 CTM C4 C17 SING N N 7 CTM C6 C11 SING N N 8 CTM C6 O13 DOUB N N 9 CTM C6 O20 SING N N 10 CTM C7 C8 SING N N 11 CTM C7 C10 DOUB Y N 12 CTM C7 C14 SING Y N 13 CTM C8 C11 SING N N 14 CTM C9 C15 DOUB Y N 15 CTM C9 C16 SING Y N 16 CTM C10 C12 SING Y N 17 CTM C10 C27 SING N N 18 CTM C11 O26 SING N N 19 CTM C12 C18 DOUB Y N 20 CTM C14 C22 DOUB Y N 21 CTM C15 C23 SING Y N 22 CTM C16 C24 DOUB Y N 23 CTM C17 O19 SING N N 24 CTM C18 O19 SING N N 25 CTM C18 C22 SING Y N 26 CTM C21 C23 DOUB Y N 27 CTM C21 C24 SING Y N 28 CTM C21 CL25 SING N N 29 CTM O26 C28 SING N N 30 CTM C28 C29 SING N N 31 CTM C5 H5 SING N N 32 CTM C8 H8 SING N N 33 CTM C8 H8A SING N N 34 CTM C11 H11 SING N N 35 CTM C12 H12 SING N N 36 CTM C14 H14 SING N N 37 CTM C15 H15 SING N N 38 CTM C16 H16 SING N N 39 CTM C17 H17 SING N N 40 CTM C17 H17A SING N N 41 CTM O20 HO20 SING N N 42 CTM C22 H22 SING N N 43 CTM C23 H23 SING N N 44 CTM C24 H24 SING N N 45 CTM C27 H27 SING N N 46 CTM C27 H27A SING N N 47 CTM C27 H27B SING N N 48 CTM C28 H28 SING N N 49 CTM C28 H28A SING N N 50 CTM C29 H29 SING N N 51 CTM C29 H29A SING N N 52 CTM C29 H29B SING N N 53 # # 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 CTM SMILES ACDLabs 10.04 "O=C(O)C(OCC)Cc3c(cc(OCc1nc(sc1)c2ccc(Cl)cc2)cc3)C" CTM SMILES_CANONICAL CACTVS 3.341 "CCO[C@@H](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O" CTM SMILES CACTVS 3.341 "CCO[CH](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O" CTM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCO[C@@H](Cc1ccc(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O" CTM SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(Cc1ccc(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O" CTM InChI InChI 1.03 "InChI=1S/C22H22ClNO4S/c1-3-27-20(22(25)26)11-16-6-9-19(10-14(16)2)28-12-18-13-29-21(24-18)15-4-7-17(23)8-5-15/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,26)/t20-/m0/s1" CTM InChIKey InChI 1.03 OTUKSARQRIIQDU-FQEVSTJZSA-N # # 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 CTM "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid" CTM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-2-methyl-phenyl]-2-ethoxy-propanoic 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 CTM "Create component" 2008-12-02 PDBJ CTM "Modify aromatic_flag" 2011-06-04 RCSB CTM "Modify descriptor" 2011-06-04 RCSB CTM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CTM _pdbx_chem_comp_synonyms.name "3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl-phenyl}-2-(S)-ethoxy-propionic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##