data_LO7 # _chem_comp.id LO7 _chem_comp.name Mitoglitazone _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(5S)-5-({4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-06 _chem_comp.pdbx_modified_date 2021-03-13 _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 370.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LO7 _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 6O67 _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 LO7 C13 C1 C 0 1 Y N N 13.349 67.860 9.407 0.128 1.724 0.020 C13 LO7 1 LO7 C15 C2 C 0 1 Y N N 14.139 69.505 7.965 1.819 0.267 0.893 C15 LO7 2 LO7 C17 C3 C 0 1 Y N N 14.086 69.917 10.264 2.423 2.415 0.021 C17 LO7 3 LO7 C20 C4 C 0 1 N N S 15.991 72.099 9.720 4.898 0.267 -0.274 C20 LO7 4 LO7 C21 C5 C 0 1 N N N 16.699 73.375 9.260 6.355 -0.023 0.013 C21 LO7 5 LO7 C24 C6 C 0 1 N N N 15.917 73.854 11.611 5.737 -2.233 -0.297 C24 LO7 6 LO7 C01 C7 C 0 1 N N N 20.508 63.245 10.948 -8.134 -2.981 -0.585 C01 LO7 7 LO7 C02 C8 C 0 1 N N N 19.310 62.363 10.631 -7.924 -2.076 0.631 C02 LO7 8 LO7 C03 C9 C 0 1 Y N N 18.161 63.280 10.351 -6.782 -1.130 0.362 C03 LO7 9 LO7 C04 C10 C 0 1 Y N N 18.477 64.352 9.603 -5.484 -1.488 0.692 C04 LO7 10 LO7 C06 C11 C 0 1 Y N N 16.351 65.128 9.752 -4.663 0.522 -0.090 C06 LO7 11 LO7 C07 C12 C 0 1 Y N N 15.942 64.073 10.520 -5.942 0.945 -0.452 C07 LO7 12 LO7 C08 C13 C 0 1 Y N N 16.884 63.119 10.840 -7.019 0.104 -0.222 C08 LO7 13 LO7 C09 C14 C 0 1 N N N 15.421 66.231 9.315 -3.505 1.405 -0.328 C09 LO7 14 LO7 C11 C15 C 0 1 N N N 13.958 65.810 9.079 -2.121 0.953 0.061 C11 LO7 15 LO7 C14 C16 C 0 1 Y N N 13.639 68.254 8.149 0.492 0.518 0.602 C14 LO7 16 LO7 C16 C17 C 0 1 Y N N 14.370 70.350 9.016 2.783 1.215 0.607 C16 LO7 17 LO7 C18 C18 C 0 1 Y N N 13.612 68.660 10.457 1.098 2.672 -0.273 C18 LO7 18 LO7 C19 C19 C 0 1 N N N 14.912 71.745 8.736 4.229 0.939 0.927 C19 LO7 19 LO7 N05 N1 N 0 1 Y N N 17.567 65.224 9.329 -4.479 -0.673 0.463 N05 LO7 20 LO7 N23 N2 N 0 1 N N N 16.641 74.514 10.451 6.661 -1.309 -0.025 N23 LO7 21 LO7 O10 O1 O 0 1 N N N 15.938 67.278 9.128 -3.667 2.493 -0.836 O10 LO7 22 LO7 O12 O2 O 0 1 N N N 12.931 66.584 9.615 -1.177 1.974 -0.268 O12 LO7 23 LO7 O22 O3 O 0 1 N N N 17.197 73.518 8.221 7.167 0.844 0.255 O22 LO7 24 LO7 O25 O4 O 0 1 N N N 15.864 74.215 12.730 5.919 -3.433 -0.355 O25 LO7 25 LO7 S26 S1 S 0 1 N N N 15.204 72.487 11.047 4.198 -1.394 -0.557 S26 LO7 26 LO7 H1 H1 H 0 1 N N N 14.360 69.841 6.962 2.103 -0.672 1.346 H1 LO7 27 LO7 H2 H2 H 0 1 N N N 14.236 70.572 11.109 3.179 3.153 -0.206 H2 LO7 28 LO7 H3 H3 H 0 1 N N N 16.694 71.272 9.897 4.797 0.885 -1.166 H3 LO7 29 LO7 H4 H4 H 0 1 N N N 21.383 62.613 11.162 -8.959 -3.665 -0.390 H4 LO7 30 LO7 H5 H5 H 0 1 N N N 20.725 63.892 10.085 -8.366 -2.370 -1.457 H5 LO7 31 LO7 H6 H6 H 0 1 N N N 20.282 63.868 11.826 -7.225 -3.552 -0.773 H6 LO7 32 LO7 H7 H7 H 0 1 N N N 19.078 61.716 11.490 -8.833 -1.505 0.820 H7 LO7 33 LO7 H8 H8 H 0 1 N N N 19.521 61.740 9.749 -7.692 -2.687 1.503 H8 LO7 34 LO7 H9 H9 H 0 1 N N N 19.484 64.482 9.235 -5.295 -2.451 1.143 H9 LO7 35 LO7 H10 H10 H 0 1 N N N 14.921 63.991 10.862 -6.090 1.914 -0.905 H10 LO7 36 LO7 H11 H11 H 0 1 N N N 16.628 62.270 11.456 -8.021 0.404 -0.492 H11 LO7 37 LO7 H12 H12 H 0 1 N N N 13.804 65.782 7.990 -2.089 0.761 1.133 H12 LO7 38 LO7 H13 H13 H 0 1 N N N 13.845 64.797 9.492 -1.871 0.040 -0.480 H13 LO7 39 LO7 H14 H14 H 0 1 N N N 13.478 67.593 7.310 -0.261 -0.222 0.826 H14 LO7 40 LO7 H15 H15 H 0 1 N N N 13.445 68.299 11.461 0.817 3.609 -0.730 H15 LO7 41 LO7 H16 H16 H 0 1 N N N 15.327 71.774 7.718 4.290 0.279 1.793 H16 LO7 42 LO7 H17 H17 H 0 1 N N N 14.093 72.475 8.819 4.738 1.877 1.148 H17 LO7 43 LO7 H18 H18 H 0 1 N N N 17.006 75.444 10.417 7.575 -1.586 0.147 H18 LO7 44 # # 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 LO7 C15 C14 DOUB Y N 1 LO7 C15 C16 SING Y N 2 LO7 C14 C13 SING Y N 3 LO7 O22 C21 DOUB N N 4 LO7 C19 C16 SING N N 5 LO7 C19 C20 SING N N 6 LO7 C16 C17 DOUB Y N 7 LO7 C11 C09 SING N N 8 LO7 C11 O12 SING N N 9 LO7 O10 C09 DOUB N N 10 LO7 C21 C20 SING N N 11 LO7 C21 N23 SING N N 12 LO7 C09 C06 SING N N 13 LO7 N05 C04 DOUB Y N 14 LO7 N05 C06 SING Y N 15 LO7 C13 O12 SING N N 16 LO7 C13 C18 DOUB Y N 17 LO7 C04 C03 SING Y N 18 LO7 C20 S26 SING N N 19 LO7 C06 C07 DOUB Y N 20 LO7 C17 C18 SING Y N 21 LO7 C03 C02 SING N N 22 LO7 C03 C08 DOUB Y N 23 LO7 N23 C24 SING N N 24 LO7 C07 C08 SING Y N 25 LO7 C02 C01 SING N N 26 LO7 S26 C24 SING N N 27 LO7 C24 O25 DOUB N N 28 LO7 C15 H1 SING N N 29 LO7 C17 H2 SING N N 30 LO7 C20 H3 SING N N 31 LO7 C01 H4 SING N N 32 LO7 C01 H5 SING N N 33 LO7 C01 H6 SING N N 34 LO7 C02 H7 SING N N 35 LO7 C02 H8 SING N N 36 LO7 C04 H9 SING N N 37 LO7 C07 H10 SING N N 38 LO7 C08 H11 SING N N 39 LO7 C11 H12 SING N N 40 LO7 C11 H13 SING N N 41 LO7 C14 H14 SING N N 42 LO7 C18 H15 SING N N 43 LO7 C19 H16 SING N N 44 LO7 C19 H17 SING N N 45 LO7 N23 H18 SING N N 46 # # 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 LO7 SMILES ACDLabs 12.01 "c2(OCC(c1ccc(CC)cn1)=O)ccc(cc2)CC3SC(=O)NC3=O" LO7 InChI InChI 1.03 "InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)/t17-/m0/s1" LO7 InChIKey InChI 1.03 IRNJSRAGRIZIHD-KRWDZBQOSA-N LO7 SMILES_CANONICAL CACTVS 3.385 "CCc1ccc(nc1)C(=O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2" LO7 SMILES CACTVS 3.385 "CCc1ccc(nc1)C(=O)COc2ccc(C[CH]3SC(=O)NC3=O)cc2" LO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccc(nc1)C(=O)COc2ccc(cc2)C[C@H]3C(=O)NC(=O)S3" LO7 SMILES "OpenEye OEToolkits" 2.0.7 "CCc1ccc(nc1)C(=O)COc2ccc(cc2)CC3C(=O)NC(=O)S3" # # 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 LO7 "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-5-({4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione" LO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{S})-5-[[4-[2-(5-ethylpyridin-2-yl)-2-oxidanylidene-ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LO7 "Create component" 2019-03-06 RCSB LO7 "Initial release" 2019-11-06 RCSB LO7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LO7 _pdbx_chem_comp_synonyms.name "(5S)-5-({4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##