data_4EE
#

_chem_comp.id                                   4EE
_chem_comp.name                                 "6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H18 N4 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-03-06
_chem_comp.pdbx_modified_date                   2019-12-08
_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                       366.437
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    4EE
_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       4YJ3
_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
4EE  C10  C1   C  0  1  N  N  N  14.258  166.885  -20.628  -0.881  -1.410   0.222  C10  4EE   1  
4EE  N12  N1   N  0  1  Y  N  N  14.027  166.290  -22.986   1.419  -1.085  -0.133  N12  4EE   2  
4EE  C13  C2   C  0  1  Y  N  N  13.573  165.396  -24.097   2.603  -0.406  -0.093  C13  4EE   3  
4EE  C20  C3   C  0  1  Y  N  N  12.504  163.055  -24.527   1.659   1.892   0.080  C20  4EE   4  
4EE  C21  C4   C  0  1  Y  N  N  11.514  162.127  -24.482   1.826   3.257   0.178  C21  4EE   5  
4EE  C22  C5   C  0  1  Y  N  N  10.309  162.447  -23.911   3.097   3.804   0.208  C22  4EE   6  
4EE  C24  C6   C  0  1  Y  N  N  11.160  164.696  -23.442   4.060   1.614   0.041  C24  4EE   7  
4EE  C26  C7   C  0  1  N  N  N   9.995  166.764  -23.530   6.431   1.451   0.010  C26  4EE   8  
4EE  C01  C8   C  0  1  N  N  N  13.295  161.497  -15.490  -7.598   2.601  -0.331  C01  4EE   9  
4EE  C02  C9   C  0  1  N  N  N  14.013  162.811  -15.145  -6.128   2.176  -0.344  C02  4EE  10  
4EE  O03  O1   O  0  1  N  N  N  13.325  163.994  -15.457  -6.024   0.807   0.052  O03  4EE  11  
4EE  C04  C10  C  0  1  Y  N  N  13.544  164.671  -16.652  -4.778   0.269   0.093  C04  4EE  12  
4EE  C05  C11  C  0  1  Y  N  N  13.921  166.047  -16.714  -4.607  -1.057   0.470  C05  4EE  13  
4EE  C06  C12  C  0  1  Y  N  N  14.128  166.685  -17.909  -3.344  -1.606   0.513  C06  4EE  14  
4EE  C07  C13  C  0  1  Y  N  N  14.033  166.170  -19.210  -2.234  -0.827   0.177  C07  4EE  15  
4EE  C08  C14  C  0  1  Y  N  N  13.647  164.784  -19.124  -2.410   0.507  -0.201  C08  4EE  16  
4EE  C09  C15  C  0  1  Y  N  N  13.424  164.090  -17.943  -3.677   1.046  -0.246  C09  4EE  17  
4EE  N11  N2   N  0  1  N  N  N  13.551  166.422  -21.689   0.100  -0.641  -0.098  N11  4EE  18  
4EE  N14  N3   N  0  1  Y  N  N  14.369  165.662  -25.148   3.564  -1.307  -0.166  N14  4EE  19  
4EE  N15  N4   N  0  1  Y  N  N  15.278  166.626  -24.861   3.057  -2.492  -0.245  N15  4EE  20  
4EE  C16  C16  C  0  1  Y  N  N  15.095  167.016  -23.583   1.761  -2.417  -0.225  C16  4EE  21  
4EE  S17  S1   S  0  1  N  N  N  15.897  168.197  -22.556   0.540  -3.690  -0.284  S17  4EE  22  
4EE  C18  C17  C  0  1  N  N  N  15.471  167.784  -20.786  -0.769  -2.844   0.642  C18  4EE  23  
4EE  C19  C18  C  0  1  Y  N  N  12.455  164.371  -24.059   2.775   1.057   0.011  C19  4EE  24  
4EE  C23  C19  C  0  1  Y  N  N  10.164  163.706  -23.414   4.210   2.988   0.140  C23  4EE  25  
4EE  O25  O2   O  0  1  N  N  N  10.986  165.977  -22.923   5.153   0.811  -0.025  O25  4EE  26  
4EE  H2   H2   H  0  1  N  N  N  13.435  162.741  -24.975   0.665   1.468   0.062  H2   4EE  27  
4EE  H3   H3   H  0  1  N  N  N  11.675  161.142  -24.894   0.961   3.903   0.231  H3   4EE  28  
4EE  H4   H4   H  0  1  N  N  N   9.505  161.727  -23.858   3.220   4.874   0.285  H4   4EE  29  
4EE  H5   H5   H  0  1  N  N  N   9.953  167.746  -23.037   6.532   2.007   0.942  H5   4EE  30  
4EE  H6   H6   H  0  1  N  N  N  10.235  166.899  -24.595   7.216   0.697  -0.050  H6   4EE  31  
4EE  H7   H7   H  0  1  N  N  N   9.020  166.264  -23.435   6.518   2.135  -0.833  H7   4EE  32  
4EE  H8   H8   H  0  1  N  N  N  13.929  160.646  -15.201  -7.677   3.645  -0.632  H8   4EE  33  
4EE  H9   H9   H  0  1  N  N  N  12.341  161.446  -14.944  -8.162   1.978  -1.025  H9   4EE  34  
4EE  H10  H10  H  0  1  N  N  N  13.101  161.459  -16.572  -8.002   2.481   0.674  H10  4EE  35  
4EE  H11  H11  H  0  1  N  N  N  14.209  162.812  -14.063  -5.724   2.295  -1.349  H11  4EE  36  
4EE  H12  H12  H  0  1  N  N  N  14.968  162.825  -15.690  -5.564   2.798   0.351  H12  4EE  37  
4EE  H13  H13  H  0  1  N  N  N  14.046  166.600  -15.795  -5.466  -1.658   0.729  H13  4EE  38  
4EE  H14  H14  H  0  1  N  N  N  14.402  167.727  -17.839  -3.213  -2.637   0.806  H14  4EE  39  
4EE  H15  H15  H  0  1  N  N  N  13.522  164.244  -20.051  -1.555   1.113  -0.461  H15  4EE  40  
4EE  H16  H16  H  0  1  N  N  N  13.143  163.049  -18.009  -3.814   2.077  -0.539  H16  4EE  41  
4EE  H18  H18  H  0  1  N  N  N  16.336  167.278  -20.333  -0.541  -2.888   1.707  H18  4EE  42  
4EE  H19  H19  H  0  1  N  N  N  15.275  168.725  -20.251  -1.719  -3.346   0.459  H19  4EE  43  
4EE  H20  H20  H  0  1  N  N  N   9.215  163.962  -22.966   5.199   3.421   0.162  H20  4EE  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
4EE  N14  N15  SING  Y  N   1  
4EE  N14  C13  DOUB  Y  N   2  
4EE  N15  C16  DOUB  Y  N   3  
4EE  C20  C21  DOUB  Y  N   4  
4EE  C20  C19  SING  Y  N   5  
4EE  C21  C22  SING  Y  N   6  
4EE  C13  C19  SING  N  N   7  
4EE  C13  N12  SING  Y  N   8  
4EE  C19  C24  DOUB  Y  N   9  
4EE  C22  C23  DOUB  Y  N  10  
4EE  C16  N12  SING  Y  N  11  
4EE  C16  S17  SING  N  N  12  
4EE  C26  O25  SING  N  N  13  
4EE  C24  C23  SING  Y  N  14  
4EE  C24  O25  SING  N  N  15  
4EE  N12  N11  SING  N  N  16  
4EE  S17  C18  SING  N  N  17  
4EE  N11  C10  DOUB  N  N  18  
4EE  C18  C10  SING  N  N  19  
4EE  C10  C07  SING  N  N  20  
4EE  C07  C08  DOUB  Y  N  21  
4EE  C07  C06  SING  Y  N  22  
4EE  C08  C09  SING  Y  N  23  
4EE  C09  C04  DOUB  Y  N  24  
4EE  C06  C05  DOUB  Y  N  25  
4EE  C05  C04  SING  Y  N  26  
4EE  C04  O03  SING  N  N  27  
4EE  C01  C02  SING  N  N  28  
4EE  O03  C02  SING  N  N  29  
4EE  C20  H2   SING  N  N  30  
4EE  C21  H3   SING  N  N  31  
4EE  C22  H4   SING  N  N  32  
4EE  C26  H5   SING  N  N  33  
4EE  C26  H6   SING  N  N  34  
4EE  C26  H7   SING  N  N  35  
4EE  C01  H8   SING  N  N  36  
4EE  C01  H9   SING  N  N  37  
4EE  C01  H10  SING  N  N  38  
4EE  C02  H11  SING  N  N  39  
4EE  C02  H12  SING  N  N  40  
4EE  C05  H13  SING  N  N  41  
4EE  C06  H14  SING  N  N  42  
4EE  C08  H15  SING  N  N  43  
4EE  C09  H16  SING  N  N  44  
4EE  C18  H18  SING  N  N  45  
4EE  C18  H19  SING  N  N  46  
4EE  C23  H20  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
4EE  SMILES            ACDLabs               12.01  "C4(c1ccc(OCC)cc1)=Nn3c(c2ccccc2OC)nnc3SC4"  
4EE  InChI             InChI                 1.03   "InChI=1S/C19H18N4O2S/c1-3-25-14-10-8-13(9-11-14)16-12-26-19-21-20-18(23(19)22-16)15-6-4-5-7-17(15)24-2/h4-11H,3,12H2,1-2H3"  
4EE  InChIKey          InChI                 1.03   YARXQDMQMCNVMB-UHFFFAOYSA-N  
4EE  SMILES_CANONICAL  CACTVS                3.385  "CCOc1ccc(cc1)C2=Nn3c(SC2)nnc3c4ccccc4OC"  
4EE  SMILES            CACTVS                3.385  "CCOc1ccc(cc1)C2=Nn3c(SC2)nnc3c4ccccc4OC"  
4EE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "CCOc1ccc(cc1)C2=Nn3c(nnc3SC2)c4ccccc4OC"  
4EE  SMILES            "OpenEye OEToolkits"  1.9.2  "CCOc1ccc(cc1)C2=Nn3c(nnc3SC2)c4ccccc4OC"  
#   #
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
4EE  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine"  
4EE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
4EE  "Create component"    2015-03-06  RCSB  
4EE  "Other modification"  2015-04-28  RCSB  
4EE  "Initial release"     2015-05-27  RCSB  
4EE  "Other modification"  2019-12-08  RCSB  
##
