data_1JG
# 
_chem_comp.id                                    1JG 
_chem_comp.name                                  "2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H7 Br Cl N O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-15 
_chem_comp.pdbx_modified_date                    2013-04-12 
_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                        396.665 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1JG 
_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        4J06 
_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 
1JG BR1 BR1 BR 0 0 N N N -29.122 50.810 51.665 4.227  0.646  0.794  BR1 BI 1  
1JG S2  S2  S  0 1 Y N N -28.356 51.515 54.623 1.438  0.280  -0.817 S2  BI 2  
1JG C3  C3  C  0 1 Y N N -28.873 50.376 53.472 2.751  -0.356 0.165  C3  BI 3  
1JG C4  C4  C  0 1 Y N N -29.087 49.126 53.956 2.546  -1.654 0.400  C4  BI 4  
1JG C5  C5  C  0 1 Y N N -28.816 49.068 55.340 1.394  -2.174 -0.164 C5  BI 5  
1JG C6  C6  C  0 1 Y N N -28.406 50.289 55.849 0.663  -1.298 -0.856 C6  BI 6  
1JG S7  S7  S  0 1 N N N -27.930 50.773 57.492 -0.849 -1.667 -1.682 S7  BI 7  
1JG O8  O8  O  0 1 N N N -28.645 49.851 58.369 -0.998 -0.688 -2.702 O8  BI 8  
1JG O9  O9  O  0 1 N N N -28.278 52.197 57.575 -0.835 -3.064 -1.941 O9  BI 9  
1JG N10 N10 N  0 1 N N N -26.262 50.545 57.772 -2.076 -1.405 -0.601 N10 BI 10 
1JG C11 C11 C  0 1 Y N N -25.323 51.025 56.789 -2.259 -0.143 -0.052 C11 BI 11 
1JG C12 C12 C  0 1 Y N N -24.474 50.163 55.987 -2.680 -0.007 1.281  C12 BI 12 
1JG C13 C13 C  0 1 Y N N -23.582 50.782 55.037 -2.861 1.270  1.822  C13 BI 13 
1JG C14 C14 C  0 1 Y N N -23.534 52.200 54.893 -2.626 2.384  1.047  C14 BI 14 
1JG C15 C15 C  0 1 Y N N -24.372 53.017 55.693 -2.211 2.247  -0.270 C15 BI 15 
1JG C16 C16 C  0 1 Y N N -25.254 52.440 56.626 -2.022 0.992  -0.817 C16 BI 16 
1JG C17 C17 C  0 1 N N N -24.508 48.679 56.127 -2.930 -1.202 2.104  C17 BI 17 
1JG O18 O18 O  0 1 N N N -25.339 48.048 56.764 -3.333 -1.067 3.383  O18 BI 18 
1JG O19 O19 O  0 1 N N N -23.500 48.054 55.480 -2.772 -2.310 1.631  O19 BI 19 
1JG CL1 CL1 CL 0 0 N N N -24.321 54.726 55.537 -1.920 3.661  -1.234 CL1 BI 20 
1JG H1  H1  H  0 1 N N N -29.420 48.288 53.362 3.228  -2.254 0.984  H1  BI 21 
1JG H2  H2  H  0 1 N N N -28.917 48.172 55.935 1.108  -3.209 -0.052 H2  BI 22 
1JG H3  H3  H  0 1 N N N -26.111 49.561 57.867 -2.665 -2.133 -0.350 H3  BI 23 
1JG H4  H4  H  0 1 N N N -22.942 50.163 54.426 -3.184 1.383  2.846  H4  BI 24 
1JG H5  H5  H  0 1 N N N -22.862 52.650 54.177 -2.766 3.369  1.466  H5  BI 25 
1JG H6  H6  H  0 1 N N N -25.887 53.077 57.226 -1.699 0.894  -1.842 H6  BI 26 
1JG H7  H7  H  0 1 N N N -25.142 47.120 56.710 -3.484 -1.880 3.884  H7  BI 27 
# 
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 
1JG C3  C4  DOUB Y N 1  
1JG C3  S2  SING Y N 2  
1JG C4  C5  SING Y N 3  
1JG S2  C6  SING Y N 4  
1JG C14 C13 DOUB Y N 5  
1JG C14 C15 SING Y N 6  
1JG C13 C12 SING Y N 7  
1JG C5  C6  DOUB Y N 8  
1JG O19 C17 DOUB N N 9  
1JG C15 C16 DOUB Y N 10 
1JG C6  S7  SING N N 11 
1JG C12 C17 SING N N 12 
1JG C12 C11 DOUB Y N 13 
1JG C17 O18 SING N N 14 
1JG C16 C11 SING Y N 15 
1JG C11 N10 SING N N 16 
1JG S7  O9  DOUB N N 17 
1JG S7  N10 SING N N 18 
1JG S7  O8  DOUB N N 19 
1JG C15 CL1 SING N N 20 
1JG C3  BR1 SING N N 21 
1JG C4  H1  SING N N 22 
1JG C5  H2  SING N N 23 
1JG N10 H3  SING N N 24 
1JG C13 H4  SING N N 25 
1JG C14 H5  SING N N 26 
1JG C16 H6  SING N N 27 
1JG O18 H7  SING N N 28 
# 
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 
1JG SMILES           ACDLabs              12.01 "O=S(=O)(c1sc(Br)cc1)Nc2cc(Cl)ccc2C(=O)O"                                                            
1JG InChI            InChI                1.03  "InChI=1S/C11H7BrClNO4S2/c12-9-3-4-10(19-9)20(17,18)14-8-5-6(13)1-2-7(8)11(15)16/h1-5,14H,(H,15,16)" 
1JG InChIKey         InChI                1.03  IXCUPGWXLSPDDS-UHFFFAOYSA-N                                                                          
1JG SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(Br)cc2"                                                          
1JG SMILES           CACTVS               3.370 "OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(Br)cc2"                                                          
1JG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)NS(=O)(=O)c2ccc(s2)Br)C(=O)O"                                                          
1JG SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)NS(=O)(=O)c2ccc(s2)Br)C(=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 
1JG "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid"      
1JG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(5-bromanylthiophen-2-yl)sulfonylamino]-4-chloranyl-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 
1JG "Create component" 2013-02-15 RCSB 
1JG "Initial release"  2013-04-17 RCSB 
# 
