data_TGM
#

_chem_comp.id                                   TGM
_chem_comp.name                                 "4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H15 N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-20
_chem_comp.pdbx_modified_date                   2021-03-19
_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                       389.361
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TGM
_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       6W7J
_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
TGM  C10  C1   C  0  1  Y  N  N   4.976  -17.561  -30.912  -2.610   0.093   0.120  C10  TGM   1  
TGM  C13  C2   C  0  1  Y  N  N   4.075  -16.016  -27.682  -1.889   3.764   0.477  C13  TGM   2  
TGM  C15  C3   C  0  1  Y  N  N   6.037  -14.909  -28.507  -3.918   3.508  -0.780  C15  TGM   3  
TGM  C20  C4   C  0  1  Y  N  N   4.856  -20.760  -32.487  -3.614  -3.305  -0.293  C20  TGM   4  
TGM  C21  C5   C  0  1  Y  N  N   4.763  -21.041  -33.849  -2.927  -4.412   0.095  C21  TGM   5  
TGM  C22  C6   C  0  1  Y  N  N   4.702  -19.971  -34.747  -1.674  -4.274   0.718  C22  TGM   6  
TGM  C26  C7   C  0  1  Y  N  N   7.137  -13.277  -34.211   3.177   0.310   0.516  C26  TGM   7  
TGM  C02  C8   C  0  1  N  N  N   9.619  -13.304  -34.884   4.502  -0.264  -1.524  C02  TGM   8  
TGM  C04  C9   C  0  1  Y  N  N   8.328  -13.996  -34.361   3.221  -0.203  -0.797  C04  TGM   9  
TGM  C05  C10  C  0  1  Y  N  N   8.362  -15.353  -34.044   2.048  -0.651  -1.405  C05  TGM  10  
TGM  C06  C11  C  0  1  Y  N  N   7.224  -15.992  -33.577   0.851  -0.593  -0.724  C06  TGM  11  
TGM  C07  C12  C  0  1  Y  N  N   6.049  -15.269  -33.427   0.804  -0.088   0.573  C07  TGM  12  
TGM  C09  C13  C  0  1  Y  N  N   4.877  -17.247  -32.276  -1.552  -0.592   0.680  C09  TGM  13  
TGM  C11  C14  C  0  1  Y  N  N   5.038  -16.694  -29.793  -2.734   1.565   0.011  C11  TGM  14  
TGM  C12  C15  C  0  1  Y  N  N   4.066  -16.833  -28.809  -1.772   2.394   0.586  C12  TGM  15  
TGM  C14  C16  C  0  1  Y  N  N   5.062  -15.052  -27.530  -2.960   4.320  -0.201  C14  TGM  16  
TGM  C16  C17  C  0  1  Y  N  N   6.028  -15.727  -29.633  -3.810   2.130  -0.682  C16  TGM  17  
TGM  C19  C18  C  0  1  Y  N  N   4.885  -19.409  -32.075  -3.064  -2.029  -0.049  C19  TGM  18  
TGM  C23  C19  C  0  1  Y  N  N   4.738  -18.659  -34.266  -1.159  -3.050   0.948  C23  TGM  19  
TGM  C25  C20  C  0  1  Y  N  N   6.010  -13.921  -33.749   1.966   0.363   1.193  C25  TGM  20  
TGM  C27  C21  C  0  1  N  N  N   7.002  -11.784  -34.552   4.416   0.781   1.172  C27  TGM  21  
TGM  N08  N1   N  0  1  N  N  N   4.829  -15.906  -32.930  -0.408  -0.033   1.251  N08  TGM  22  
TGM  N18  N2   N  0  1  Y  N  N   4.971  -18.893  -30.830  -3.507  -0.810  -0.314  N18  TGM  23  
TGM  N24  N3   N  0  1  Y  N  N   4.830  -18.422  -32.945  -1.840  -1.925   0.569  N24  TGM  24  
TGM  O01  O1   O  0  1  N  N  N   9.542  -12.488  -35.817   5.126   0.755  -1.745  O01  TGM  25  
TGM  O03  O2   O  0  1  N  N  N  10.745  -13.562  -34.371   4.981  -1.452  -1.945  O03  TGM  26  
TGM  O17  O3   O  0  1  N  N  N   7.037  -15.552  -30.605  -4.745   1.331  -1.259  O17  TGM  27  
TGM  O28  O4   O  0  1  N  N  N   6.097  -11.414  -35.356   5.488   0.635   0.620  O28  TGM  28  
TGM  O29  O5   O  0  1  N  N  N   7.764  -10.921  -34.055   4.355   1.373   2.380  O29  TGM  29  
TGM  H1   H1   H  0  1  N  N  N   3.313  -16.132  -26.925  -1.145   4.406   0.926  H1   TGM  30  
TGM  H2   H2   H  0  1  N  N  N   6.806  -14.160  -28.393  -4.751   3.948  -1.307  H2   TGM  31  
TGM  H3   H3   H  0  1  N  N  N   4.905  -21.559  -31.762  -4.571  -3.401  -0.783  H3   TGM  32  
TGM  H4   H4   H  0  1  N  N  N   4.739  -22.061  -34.202  -3.337  -5.395  -0.086  H4   TGM  33  
TGM  H5   H5   H  0  1  N  N  N   4.627  -20.157  -35.808  -1.126  -5.154   1.023  H5   TGM  34  
TGM  H6   H6   H  0  1  N  N  N   9.280  -15.909  -34.163   2.078  -1.043  -2.411  H6   TGM  35  
TGM  H7   H7   H  0  1  N  N  N   7.252  -17.043  -33.332  -0.054  -0.941  -1.199  H7   TGM  36  
TGM  H8   H8   H  0  1  N  N  N   3.296  -17.582  -28.920  -0.935   1.963   1.115  H8   TGM  37  
TGM  H9   H9   H  0  1  N  N  N   5.071  -14.417  -26.656  -3.048   5.394  -0.279  H9   TGM  38  
TGM  H10  H10  H  0  1  N  N  N   4.692  -17.831  -34.958  -0.200  -2.956   1.436  H10  TGM  39  
TGM  H11  H11  H  0  1  N  N  N   5.088  -13.371  -33.637   1.925   0.754   2.199  H11  TGM  40  
TGM  H12  H12  H  0  1  N  N  N   3.952  -15.437  -33.030  -0.459   0.393   2.120  H12  TGM  41  
TGM  H13  H13  H  0  1  N  N  N  11.417  -13.054  -34.810   5.825  -1.442  -2.418  H13  TGM  42  
TGM  H14  H14  H  0  1  N  N  N   7.622  -14.854  -30.333  -5.489   1.115  -0.679  H14  TGM  43  
TGM  H15  H15  H  0  1  N  N  N   7.526  -10.062  -34.383   5.192   1.665   2.769  H15  TGM  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
TGM  O01  C02  DOUB  N  N   1  
TGM  O28  C27  DOUB  N  N   2  
TGM  C02  O03  SING  N  N   3  
TGM  C02  C04  SING  N  N   4  
TGM  C22  C23  DOUB  Y  N   5  
TGM  C22  C21  SING  Y  N   6  
TGM  C27  C26  SING  N  N   7  
TGM  C27  O29  SING  N  N   8  
TGM  C04  C26  DOUB  Y  N   9  
TGM  C04  C05  SING  Y  N  10  
TGM  C23  N24  SING  Y  N  11  
TGM  C26  C25  SING  Y  N  12  
TGM  C05  C06  DOUB  Y  N  13  
TGM  C21  C20  DOUB  Y  N  14  
TGM  C25  C07  DOUB  Y  N  15  
TGM  C06  C07  SING  Y  N  16  
TGM  C07  N08  SING  N  N  17  
TGM  N24  C09  SING  Y  N  18  
TGM  N24  C19  SING  Y  N  19  
TGM  N08  C09  SING  N  N  20  
TGM  C20  C19  SING  Y  N  21  
TGM  C09  C10  DOUB  Y  N  22  
TGM  C19  N18  DOUB  Y  N  23  
TGM  C10  N18  SING  Y  N  24  
TGM  C10  C11  SING  N  N  25  
TGM  O17  C16  SING  N  N  26  
TGM  C11  C16  DOUB  Y  N  27  
TGM  C11  C12  SING  Y  N  28  
TGM  C16  C15  SING  Y  N  29  
TGM  C12  C13  DOUB  Y  N  30  
TGM  C15  C14  DOUB  Y  N  31  
TGM  C13  C14  SING  Y  N  32  
TGM  C13  H1   SING  N  N  33  
TGM  C15  H2   SING  N  N  34  
TGM  C20  H3   SING  N  N  35  
TGM  C21  H4   SING  N  N  36  
TGM  C22  H5   SING  N  N  37  
TGM  C05  H6   SING  N  N  38  
TGM  C06  H7   SING  N  N  39  
TGM  C12  H8   SING  N  N  40  
TGM  C14  H9   SING  N  N  41  
TGM  C23  H10  SING  N  N  42  
TGM  C25  H11  SING  N  N  43  
TGM  N08  H12  SING  N  N  44  
TGM  O03  H13  SING  N  N  45  
TGM  O17  H14  SING  N  N  46  
TGM  O29  H15  SING  N  N  47  
#   #
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
TGM  SMILES            ACDLabs               12.01  "c1(nc3ccccn3c1Nc2ccc(c(c2)C(O)=O)C(O)=O)c4c(cccc4)O"  
TGM  InChI             InChI                 1.03   "InChI=1S/C21H15N3O5/c25-16-6-2-1-5-14(16)18-19(24-10-4-3-7-17(24)23-18)22-12-8-9-13(20(26)27)15(11-12)21(28)29/h1-11,22,25H,(H,26,27)(H,28,29)"  
TGM  InChIKey          InChI                 1.03   CJHAGMMEDJVYBA-UHFFFAOYSA-N  
TGM  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4O)cc1C(O)=O"  
TGM  SMILES            CACTVS                3.385  "OC(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4O)cc1C(O)=O"  
TGM  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)c2c(n3ccccc3n2)Nc4ccc(c(c4)C(=O)O)C(=O)O)O"  
TGM  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)c2c(n3ccccc3n2)Nc4ccc(c(c4)C(=O)O)C(=O)O)O"  
#   #
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
TGM  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid"  
TGM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino]phthalic 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
TGM  "Create component"  2020-03-20  RCSB  
TGM  "Initial release"   2021-03-24  RCSB  
##
