data_B82
#

_chem_comp.id                                   B82
_chem_comp.name                                 "2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H19 Br N2 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-08-10
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       455.323
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    B82
_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       3IL5
_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
B82  S1    S1    S   0  1  N  N  N  -187.322  146.272  31.632  -3.329  -0.710   0.026  S1    B82   1  
B82  O26   O26   O   0  1  N  N  N  -187.816  145.273  32.561  -4.078  -0.127  -1.031  O26   B82   2  
B82  O25   O25   O   0  1  N  N  N  -188.308  146.970  30.838  -3.821  -0.832   1.354  O25   B82   3  
B82  N20   N20   N   0  1  N  N  N  -186.127  145.526  30.564  -2.935  -2.241  -0.468  N20   B82   4  
B82  C23   C23   C   0  1  N  N  N  -185.525  146.453  29.524  -2.803  -2.538  -1.897  C23   B82   5  
B82  C24   C24   C   0  1  N  N  N  -185.908  146.090  28.078  -1.335  -2.421  -2.309  C24   B82   6  
B82  C21   C21   C   0  1  N  N  N  -185.045  144.786  31.437  -2.718  -3.298   0.523  C21   B82   7  
B82  C22   C22   C   0  1  N  N  N  -183.548  145.057  31.187  -3.983  -4.150   0.644  C22   B82   8  
B82  C2    C2    C   0  1  Y  N  N  -186.482  147.567  32.638  -1.827   0.205   0.135  C2    B82   9  
B82  C18   C18   C   0  1  Y  N  N  -185.779  147.341  33.938  -1.865   1.587   0.224  C18   B82  10  
B82  BR    BR    BR  0  0  N  N  N  -185.569  145.684  34.873  -3.529   2.485   0.229  BR    B82  11  
B82  C17   C17   C   0  1  Y  N  N  -185.158  148.460  34.627  -0.689   2.313   0.311  C17   B82  12  
B82  C16   C16   C   0  1  Y  N  N  -185.205  149.770  34.084   0.528   1.664   0.307  C16   B82  13  
B82  C4    C4    C   0  1  Y  N  N  -185.877  150.012  32.827   0.573   0.272   0.217  C4    B82  14  
B82  C5    C5    C   0  1  N  N  N  -185.931  151.370  32.227   1.873  -0.430   0.213  C5    B82  15  
B82  O15   O15   O   0  1  N  N  N  -185.898  151.483  30.998   1.909  -1.643   0.134  O15   B82  16  
B82  N6    N6    N   0  1  N  N  N  -186.009  152.388  33.194   3.019   0.274   0.296  N6    B82  17  
B82  C7    C7    C   0  1  Y  N  N  -186.068  153.814  33.017   4.238  -0.390   0.396  C7    B82  18  
B82  C14   C14   C   0  1  Y  N  N  -186.049  154.446  31.708   4.294  -1.668   0.934  C14   B82  19  
B82  C13   C13   C   0  1  Y  N  N  -186.111  155.860  31.559   5.505  -2.325   1.031  C13   B82  20  
B82  C12   C12   C   0  1  Y  N  N  -186.195  156.695  32.712   6.670  -1.717   0.594  C12   B82  21  
B82  C11   C11   C   0  1  Y  N  N  -186.215  156.122  34.023   6.634  -0.448   0.057  C11   B82  22  
B82  C8    C8    C   0  1  Y  N  N  -186.153  154.678  34.219   5.416   0.228  -0.053  C8    B82  23  
B82  C9    C9    C   0  1  N  N  N  -186.181  154.158  35.663   5.370   1.582  -0.632  C9    B82  24  
B82  O45   O45   O   0  1  N  N  N  -186.385  152.916  35.842   4.325   2.203  -0.642  O45   B82  25  
B82  O10   O10   O   0  1  N  N  N  -185.998  154.998  36.600   6.485   2.133  -1.149  O10   B82  26  
B82  C3    C3    C   0  1  Y  N  N  -186.510  148.917  32.115  -0.617  -0.456   0.136  C3    B82  27  
B82  H23   H23   H   0  1  N  N  N  -185.884  147.473  29.727  -3.155  -3.551  -2.091  H23   B82  28  
B82  H23A  H23A  H   0  0  N  N  N  -184.430  146.399  29.611  -3.400  -1.829  -2.471  H23A  B82  29  
B82  H24   H24   H   0  1  N  N  N  -185.437  146.802  27.384  -0.738  -3.129  -1.734  H24   B82  30  
B82  H24A  H24A  H   0  0  N  N  N  -185.559  145.072  27.851  -1.237  -2.642  -3.372  H24A  B82  31  
B82  H24B  H24B  H   0  0  N  N  N  -187.001  146.137  27.966  -0.982  -1.408  -2.115  H24B  B82  32  
B82  H21   H21   H   0  1  N  N  N  -185.240  145.077  32.480  -1.885  -3.926   0.208  H21   B82  33  
B82  H22   H22   H   0  1  N  N  N  -182.945  144.457  31.884  -4.816  -3.522   0.959  H22   B82  34  
B82  H22A  H22A  H   0  0  N  N  N  -183.294  144.782  30.153  -4.212  -4.600  -0.322  H22A  B82  35  
B82  H17   H17   H   0  1  N  N  N  -184.653  148.292  35.567  -0.725   3.390   0.381  H17   B82  36  
B82  H16   H16   H   0  1  N  N  N  -184.738  150.589  34.611   1.444   2.232   0.374  H16   B82  37  
B82  HN6   HN6   H   0  1  N  N  N  -186.026  152.075  34.143   2.994   1.244   0.287  HN6   B82  38  
B82  H14   H14   H   0  1  N  N  N  -185.986  153.826  30.826   3.391  -2.149   1.277  H14   B82  39  
B82  H13   H13   H   0  1  N  N  N  -186.094  156.301  30.573   5.543  -3.319   1.451  H13   B82  40  
B82  H12   H12   H   0  1  N  N  N  -186.244  157.768  32.595   7.612  -2.239   0.675  H12   B82  41  
B82  H11   H11   H   0  1  N  N  N  -186.277  156.771  34.884   7.546   0.022  -0.282  H11   B82  42  
B82  HO10  HO10  H   0  0  N  N  N  -186.038  154.552  37.438   6.405   3.023  -1.517  HO10  B82  43  
B82  H3    H3    H   0  1  N  N  N  -187.011  149.113  31.178  -0.589  -1.533   0.071  H3    B82  44  
B82  H18   H18   H   0  1  N  N  N  -185.195  143.710  31.265  -2.489  -2.849   1.489  H18   B82  45  
B82  H19   H19   H   0  1  N  N  N  -183.337  146.125  31.345  -3.822  -4.937   1.381  H19   B82  46  
#   #
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
B82  S1   O26   DOUB  N  N   1  
B82  S1   C2    SING  N  N   2  
B82  O25  S1    DOUB  N  N   3  
B82  N20  S1    SING  N  N   4  
B82  N20  C21   SING  N  N   5  
B82  C23  N20   SING  N  N   6  
B82  C23  H23   SING  N  N   7  
B82  C23  H23A  SING  N  N   8  
B82  C24  C23   SING  N  N   9  
B82  C24  H24   SING  N  N  10  
B82  C24  H24A  SING  N  N  11  
B82  C24  H24B  SING  N  N  12  
B82  C21  H21   SING  N  N  13  
B82  C22  C21   SING  N  N  14  
B82  C22  H22   SING  N  N  15  
B82  C22  H22A  SING  N  N  16  
B82  C2   C18   SING  Y  N  17  
B82  C18  C17   DOUB  Y  N  18  
B82  C18  BR    SING  N  N  19  
B82  C17  H17   SING  N  N  20  
B82  C16  C17   SING  Y  N  21  
B82  C16  H16   SING  N  N  22  
B82  C4   C16   DOUB  Y  N  23  
B82  C5   C4    SING  N  N  24  
B82  C5   N6    SING  N  N  25  
B82  O15  C5    DOUB  N  N  26  
B82  N6   HN6   SING  N  N  27  
B82  C7   N6    SING  N  N  28  
B82  C7   C8    SING  Y  N  29  
B82  C14  C7    DOUB  Y  N  30  
B82  C14  H14   SING  N  N  31  
B82  C13  C14   SING  Y  N  32  
B82  C13  C12   DOUB  Y  N  33  
B82  C13  H13   SING  N  N  34  
B82  C12  C11   SING  Y  N  35  
B82  C12  H12   SING  N  N  36  
B82  C11  C8    DOUB  Y  N  37  
B82  C11  H11   SING  N  N  38  
B82  C8   C9    SING  N  N  39  
B82  C9   O45   DOUB  N  N  40  
B82  C9   O10   SING  N  N  41  
B82  O10  HO10  SING  N  N  42  
B82  C3   C2    DOUB  Y  N  43  
B82  C3   C4    SING  Y  N  44  
B82  C3   H3    SING  N  N  45  
B82  C21  H18   SING  N  N  46  
B82  C22  H19   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
B82  SMILES_CANONICAL  CACTVS                3.352  "CCN(CC)[S](=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(O)=O"  
B82  SMILES            CACTVS                3.352  "CCN(CC)[S](=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(O)=O"  
B82  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(=O)O"  
B82  SMILES            "OpenEye OEToolkits"  1.7.0  "CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(=O)O"  
B82  InChI             InChI                 1.03   "InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)"  
B82  InChIKey          InChI                 1.03   VNOMZKMKBNFCMC-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          B82
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       "2-[[4-bromo-3-(diethylsulfamoyl)phenyl]carbonylamino]benzoic 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
B82  "Create component"      2009-08-10  RCSB  
B82  "Modify aromatic_flag"  2011-06-04  RCSB  
B82  "Modify descriptor"     2011-06-04  RCSB  
B82  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     B82
_pdbx_chem_comp_synonyms.name        "2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
