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        ?
##
