data_G8A
#

_chem_comp.id                                   G8A
_chem_comp.name                                 "ethyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H15 I N4 O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "iodomuron methyl"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-05-14
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       506.272
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G8A
_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       6DEN
_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
G8A  C02  C1   C  0  1  Y  N  N  -58.649  -56.798  -10.003   3.139   0.324  -0.113  C02  G8A   1  
G8A  C04  C2   C  0  1  Y  N  N  -56.720  -57.798   -9.289   1.402   1.665   0.589  C04  G8A   2  
G8A  C06  C3   C  0  1  N  N  N  -54.437  -58.725   -8.753  -0.652   0.667   1.223  C06  G8A   3  
G8A  C09  C4   C  0  1  Y  N  N  -52.053  -60.943   -9.068  -2.938  -1.474   0.382  C09  G8A   4  
G8A  C10  C5   C  0  1  Y  N  N  -52.614  -61.351  -10.253  -3.559  -0.900  -0.730  C10  G8A   5  
G8A  C11  C6   C  0  1  N  N  N  -53.176  -60.389  -11.270  -4.134   0.458  -0.639  C11  G8A   6  
G8A  C13  C7   C  0  1  N  N  N  -55.076  -59.480  -12.469  -5.281   2.339  -1.558  C13  G8A   7  
G8A  C14  C8   C  0  1  N  N  N  -56.557  -59.773  -12.455  -6.168   2.690  -2.755  C14  G8A   8  
G8A  C16  C9   C  0  1  Y  N  N  -52.714  -62.688  -10.562  -3.634  -1.615  -1.927  C16  G8A   9  
G8A  C17  C10  C  0  1  Y  N  N  -52.219  -63.621   -9.687  -3.095  -2.883  -2.004  C17  G8A  10  
G8A  C18  C11  C  0  1  Y  N  N  -51.644  -63.214   -8.514  -2.481  -3.446  -0.899  C18  G8A  11  
G8A  C19  C12  C  0  1  Y  N  N  -51.565  -61.888   -8.184  -2.398  -2.740   0.289  C19  G8A  12  
G8A  C24  C13  C  0  1  Y  N  N  -58.694  -58.791   -8.656   3.336   2.702  -0.112  C24  G8A  13  
G8A  C26  C14  C  0  1  N  N  N  -60.757  -59.938   -8.262   3.396   5.075  -0.060  C26  G8A  14  
G8A  C27  C15  C  0  1  Y  N  N  -59.415  -57.800   -9.328   3.898   1.452  -0.365  C27  G8A  15  
G8A  I01  I1   I  0  1  N  N  N  -59.492  -55.225  -11.117   3.928  -1.585  -0.465  I01  G8A  16  
G8A  N03  N1   N  0  1  Y  N  N  -57.331  -56.860   -9.946   1.908   0.464   0.358  N03  G8A  17  
G8A  N05  N2   N  0  1  N  N  N  -55.322  -57.773   -9.333   0.108   1.770   1.084  N05  G8A  18  
G8A  N07  N3   N  0  1  N  N  N  -53.117  -58.341   -9.086  -1.939   0.779   1.606  N07  G8A  19  
G8A  N23  N4   N  0  1  Y  N  N  -57.354  -58.781   -8.647   2.097   2.768   0.361  N23  G8A  20  
G8A  O12  O1   O  0  1  N  N  N  -54.575  -60.357  -11.428  -4.843   0.959  -1.669  O12  G8A  21  
G8A  O15  O2   O  0  1  N  N  N  -52.484  -59.685  -11.942  -3.967   1.122   0.363  O15  G8A  22  
G8A  O20  O3   O  0  1  N  N  N  -51.861  -59.193   -7.144  -4.156  -0.136   2.188  O20  G8A  23  
G8A  O21  O4   O  0  1  N  N  N  -50.733  -58.606   -9.149  -2.075  -1.384   2.787  O21  G8A  24  
G8A  O22  O5   O  0  1  N  N  N  -54.679  -59.708   -8.089  -0.177  -0.431   1.002  O22  G8A  25  
G8A  O25  O6   O  0  1  N  N  N  -59.360  -59.831   -7.944   4.044   3.834  -0.345  O25  G8A  26  
G8A  S08  S1   S  0  1  N  N  N  -51.924  -59.233   -8.573  -2.839  -0.581   1.897  S08  G8A  27  
G8A  H1   H1   H  0  1  N  N  N  -54.631  -59.726  -13.445  -4.412   2.996  -1.545  H1   G8A  28  
G8A  H2   H2   H  0  1  N  N  N  -54.877  -58.425  -12.230  -5.848   2.467  -0.636  H2   G8A  29  
G8A  H3   H3   H  0  1  N  N  N  -57.060  -59.158  -13.216  -6.425   3.749  -2.718  H3   G8A  30  
G8A  H4   H4   H  0  1  N  N  N  -56.722  -60.838  -12.677  -5.632   2.477  -3.679  H4   G8A  31  
G8A  H5   H5   H  0  1  N  N  N  -56.968  -59.537  -11.462  -7.080   2.094  -2.718  H5   G8A  32  
G8A  H6   H6   H  0  1  N  N  N  -53.178  -63.000  -11.486  -4.113  -1.177  -2.790  H6   G8A  33  
G8A  H7   H7   H  0  1  N  N  N  -52.283  -64.673   -9.923  -3.152  -3.437  -2.929  H7   G8A  34  
G8A  H8   H8   H  0  1  N  N  N  -51.245  -63.953   -7.835  -2.062  -4.438  -0.965  H8   G8A  35  
G8A  H9   H9   H  0  1  N  N  N  -51.127  -61.583   -7.245  -1.914  -3.184   1.146  H9   G8A  36  
G8A  H10  H10  H  0  1  N  N  N  -61.205  -60.756   -7.679   2.495   5.162  -0.667  H10  G8A  37  
G8A  H11  H11  H  0  1  N  N  N  -61.263  -58.993   -8.015   3.127   5.110   0.996  H11  G8A  38  
G8A  H12  H12  H  0  1  N  N  N  -60.874  -60.146   -9.336   4.071   5.899  -0.290  H12  G8A  39  
G8A  H13  H13  H  0  1  N  N  N  -60.495  -57.791   -9.337   4.904   1.366  -0.749  H13  G8A  40  
G8A  H14  H14  H  0  1  N  N  N  -54.902  -57.008   -9.822  -0.248   2.639   1.330  H14  G8A  41  
G8A  H15  H15  H  0  1  N  N  N  -52.945  -57.523   -9.634  -2.339   1.656   1.711  H15  G8A  42  
#   #
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
G8A  C13  C14  SING  N  N   1  
G8A  C13  O12  SING  N  N   2  
G8A  O15  C11  DOUB  N  N   3  
G8A  O12  C11  SING  N  N   4  
G8A  C11  C10  SING  N  N   5  
G8A  I01  C02  SING  N  N   6  
G8A  C16  C10  DOUB  Y  N   7  
G8A  C16  C17  SING  Y  N   8  
G8A  C10  C09  SING  Y  N   9  
G8A  C02  N03  DOUB  Y  N  10  
G8A  C02  C27  SING  Y  N  11  
G8A  N03  C04  SING  Y  N  12  
G8A  C17  C18  DOUB  Y  N  13  
G8A  N05  C04  SING  N  N  14  
G8A  N05  C06  SING  N  N  15  
G8A  C27  C24  DOUB  Y  N  16  
G8A  C04  N23  DOUB  Y  N  17  
G8A  O21  S08  DOUB  N  N  18  
G8A  N07  C06  SING  N  N  19  
G8A  N07  S08  SING  N  N  20  
G8A  C09  S08  SING  N  N  21  
G8A  C09  C19  DOUB  Y  N  22  
G8A  C06  O22  DOUB  N  N  23  
G8A  C24  N23  SING  Y  N  24  
G8A  C24  O25  SING  N  N  25  
G8A  S08  O20  DOUB  N  N  26  
G8A  C18  C19  SING  Y  N  27  
G8A  C26  O25  SING  N  N  28  
G8A  C13  H1   SING  N  N  29  
G8A  C13  H2   SING  N  N  30  
G8A  C14  H3   SING  N  N  31  
G8A  C14  H4   SING  N  N  32  
G8A  C14  H5   SING  N  N  33  
G8A  C16  H6   SING  N  N  34  
G8A  C17  H7   SING  N  N  35  
G8A  C18  H8   SING  N  N  36  
G8A  C19  H9   SING  N  N  37  
G8A  C26  H10  SING  N  N  38  
G8A  C26  H11  SING  N  N  39  
G8A  C26  H12  SING  N  N  40  
G8A  C27  H13  SING  N  N  41  
G8A  N05  H14  SING  N  N  42  
G8A  N07  H15  SING  N  N  43  
#   #
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
G8A  SMILES            ACDLabs               12.01  "c1(nc(nc(OC)c1)NC(=O)NS(c2ccccc2C(OCC)=O)(=O)=O)I"  
G8A  InChI             InChI                 1.03   "InChI=1S/C15H15IN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)"  
G8A  InChIKey          InChI                 1.03   MBKBRLAPOVKBPR-UHFFFAOYSA-N  
G8A  SMILES_CANONICAL  CACTVS                3.385  "CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2"  
G8A  SMILES            CACTVS                3.385  "CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2"  
G8A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)I)OC"  
G8A  SMILES            "OpenEye OEToolkits"  2.0.6  "CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)I)OC"  
#   #
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
G8A  "SYSTEMATIC NAME"  ACDLabs               12.01  "ethyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate"  
G8A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "ethyl 2-[(4-iodanyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
G8A  "Create component"  2018-05-14  RCSB  
G8A  "Modify name"       2018-05-14  RCSB  
G8A  "Modify name"       2018-05-15  RCSB  
G8A  "Initial release"   2018-09-26  RCSB  
G8A  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     G8A
_pdbx_chem_comp_synonyms.name        "iodomuron methyl"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
