data_6SU
# 
_chem_comp.id                                    6SU 
_chem_comp.name                                  "methyl 3-(methylsulfonylamino)benzoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-15 
_chem_comp.pdbx_modified_date                    2016-09-16 
_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                        229.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6SU 
_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        5KH6 
_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 
6SU O3  O1  O 0 1 N N N 13.819 60.415 8.852 -4.071 -1.152 0.506  O3  6SU 1  
6SU C4  C1  C 0 1 Y N N 12.676 58.824 5.006 0.518  2.243  -0.030 C4  6SU 2  
6SU C5  C2  C 0 1 Y N N 13.390 59.215 6.131 -0.630 1.533  0.266  C5  6SU 3  
6SU C6  C3  C 0 1 Y N N 14.671 58.707 6.352 -0.567 0.163  0.494  C6  6SU 4  
6SU C7  C4  C 0 1 Y N N 15.224 57.803 5.440 0.651  -0.495 0.427  C7  6SU 5  
6SU C8  C5  C 0 1 N N N 15.568 61.762 7.501 -2.693 -0.853 -1.759 C8  6SU 6  
6SU S   S1  S 0 1 N N N 15.202 60.364 8.490 -3.110 -0.289 -0.086 S   6SU 7  
6SU O2  O2  O 0 1 N N N 16.186 60.273 9.526 -3.279 1.122  -0.063 O2  6SU 8  
6SU N   N1  N 0 1 N N N 15.406 59.049 7.542 -1.731 -0.550 0.793  N   6SU 9  
6SU C3  C6  C 0 1 Y N N 13.219 57.916 4.110 1.735  1.597  -0.105 C3  6SU 10 
6SU C2  C7  C 0 1 Y N N 14.495 57.392 4.323 1.811  0.222  0.129  C2  6SU 11 
6SU C1  C8  C 0 1 N N N 15.049 56.370 3.373 3.112  -0.473 0.049  C1  6SU 12 
6SU O1  O3  O 0 1 N N N 14.447 55.936 2.414 3.175  -1.669 0.252  O1  6SU 13 
6SU O   O4  O 0 1 N N N 16.281 55.973 3.710 4.228  0.220  -0.249 O   6SU 14 
6SU C   C9  C 0 1 N N N 16.854 54.909 2.902 5.471  -0.528 -0.310 C   6SU 15 
6SU H1  H1  H 0 1 N N N 11.691 59.230 4.828 0.463  3.307  -0.206 H1  6SU 16 
6SU H2  H2  H 0 1 N N N 12.955 59.911 6.833 -1.580 2.044  0.319  H2  6SU 17 
6SU H3  H3  H 0 1 N N N 16.221 57.420 5.601 0.703  -1.559 0.604  H3  6SU 18 
6SU H4  H4  H 0 1 N N N 15.444 62.677 8.099 -3.554 -0.716 -2.414 H4  6SU 19 
6SU H5  H5  H 0 1 N N N 16.606 61.696 7.143 -1.853 -0.273 -2.140 H5  6SU 20 
6SU H6  H6  H 0 1 N N N 14.884 61.791 6.640 -2.423 -1.908 -1.730 H6  6SU 21 
6SU H7  H7  H 0 1 N N N 15.278 58.269 8.155 -1.731 -1.197 1.515  H7  6SU 22 
6SU H8  H8  H 0 1 N N N 12.652 57.613 3.243 2.630  2.155  -0.336 H8  6SU 23 
6SU H9  H9  H 0 1 N N N 17.862 54.670 3.271 5.393  -1.301 -1.075 H9  6SU 24 
6SU H10 H10 H 0 1 N N N 16.217 54.015 2.969 6.290  0.147  -0.558 H10 6SU 25 
6SU H11 H11 H 0 1 N N N 16.916 55.238 1.854 5.664  -0.992 0.657  H11 6SU 26 
# 
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 
6SU O1 C1  DOUB N N 1  
6SU C  O   SING N N 2  
6SU C1 O   SING N N 3  
6SU C1 C2  SING N N 4  
6SU C3 C2  DOUB Y N 5  
6SU C3 C4  SING Y N 6  
6SU C2 C7  SING Y N 7  
6SU C4 C5  DOUB Y N 8  
6SU C7 C6  DOUB Y N 9  
6SU C5 C6  SING Y N 10 
6SU C6 N   SING N N 11 
6SU C8 S   SING N N 12 
6SU N  S   SING N N 13 
6SU S  O3  DOUB N N 14 
6SU S  O2  DOUB N N 15 
6SU C4 H1  SING N N 16 
6SU C5 H2  SING N N 17 
6SU C7 H3  SING N N 18 
6SU C8 H4  SING N N 19 
6SU C8 H5  SING N N 20 
6SU C8 H6  SING N N 21 
6SU N  H7  SING N N 22 
6SU C3 H8  SING N N 23 
6SU C  H9  SING N N 24 
6SU C  H10 SING N N 25 
6SU C  H11 SING N N 26 
# 
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 
6SU InChI            InChI                1.03  "InChI=1S/C9H11NO4S/c1-14-9(11)7-4-3-5-8(6-7)10-15(2,12)13/h3-6,10H,1-2H3" 
6SU InChIKey         InChI                1.03  UQIOKJVVJMHUTP-UHFFFAOYSA-N                                                
6SU SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1cccc(N[S](C)(=O)=O)c1"                                           
6SU SMILES           CACTVS               3.385 "COC(=O)c1cccc(N[S](C)(=O)=O)c1"                                           
6SU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COC(=O)c1cccc(c1)NS(=O)(=O)C"                                             
6SU SMILES           "OpenEye OEToolkits" 2.0.5 "COC(=O)c1cccc(c1)NS(=O)(=O)C"                                             
# 
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 
6SU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "methyl 3-(methylsulfonylamino)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 
6SU "Create component" 2016-06-15 RCSB 
6SU "Initial release"  2016-09-21 RCSB 
# 
