data_51J
# 
_chem_comp.id                                    51J 
_chem_comp.name                                  "2-(BUT-2-YN-1-YLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C11 H12 N2 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-10 
_chem_comp.pdbx_modified_date                    2015-04-03 
_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                        332.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     51J 
_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        5AML 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
51J O14  O14  O 0 1 N N N -6.251 5.932  14.974 1.588  1.456  -2.109 O14  51J 1  
51J S13  S13  S 0 1 N N N -5.628 5.506  13.757 1.225  0.216  -1.518 S13  51J 2  
51J O15  O15  O 0 1 N N N -6.312 5.783  12.566 0.873  -0.933 -2.276 O15  51J 3  
51J N16  N16  N 0 1 N N N -4.231 6.338  13.640 2.494  -0.232 -0.553 N16  51J 4  
51J C19  C19  C 0 1 N N N -3.399 6.388  14.835 2.395  -1.435 0.277  C19  51J 5  
51J C20  C20  C 0 1 N N N -2.474 7.509  14.799 3.736  -1.816 0.750  C20  51J 6  
51J C21  C21  C 0 1 N N N -1.740 8.423  14.769 4.805  -2.121 1.128  C21  51J 7  
51J C29  C29  C 0 1 N N N -0.840 9.560  14.725 6.146  -2.502 1.601  C29  51J 8  
51J C11  C11  C 0 1 Y N N -5.267 3.886  13.864 -0.143 0.551  -0.458 C11  51J 9  
51J C10  C10  C 0 1 Y N N -4.517 3.152  12.830 -0.068 1.587  0.475  C10  51J 10 
51J C9   C9   C 0 1 Y N N -4.304 1.802  13.052 -1.156 1.845  1.311  C9   51J 11 
51J C17  C17  C 0 1 N N N -4.115 3.768  11.538 1.158  2.405  0.578  C17  51J 12 
51J O17  O17  O 0 1 N N N -4.597 3.304  10.477 1.182  3.484  1.385  O17  51J 13 
51J O18  O18  O 0 1 N N N -3.349 4.741  11.553 2.144  2.106  -0.065 O18  51J 14 
51J C12  C12  C 0 1 Y N N -5.679 3.155  15.009 -1.292 -0.206 -0.552 C12  51J 15 
51J C7   C7   C 0 1 Y N N -5.364 1.798  15.243 -2.367 0.056  0.279  C7   51J 16 
51J C8   C8   C 0 1 Y N N -4.686 1.137  14.197 -2.297 1.077  1.210  C8   51J 17 
51J S1   S1   S 0 1 N N N -5.918 0.982  16.633 -3.831 -0.916 0.152  S1   51J 18 
51J O6   O6   O 0 1 N N N -7.343 1.309  16.733 -4.887 -0.121 0.673  O6   51J 19 
51J O5   O5   O 0 1 N N N -5.078 1.378  17.711 -3.840 -1.457 -1.162 O5   51J 20 
51J N7   N7   N 0 1 N N N -5.729 -0.566 16.420 -3.658 -2.200 1.185  N7   51J 21 
51J H16  H16  H 0 1 N N N -3.689 5.920  12.911 3.303  0.303  -0.537 H16  51J 22 
51J H191 H191 H 0 0 N N N -4.048 6.489  15.717 1.751  -1.234 1.133  H191 51J 23 
51J H192 H192 H 0 0 N N N -2.824 5.453  14.908 1.973  -2.249 -0.313 H192 51J 24 
51J H291 H291 H 0 0 N N N 0.073  9.328  15.294 6.072  -3.397 2.218  H291 51J 25 
51J H292 H292 H 0 0 N N N -0.575 9.778  13.680 6.790  -2.703 0.745  H292 51J 26 
51J H293 H293 H 0 0 N N N -1.335 10.437 15.168 6.568  -1.688 2.190  H293 51J 27 
51J H12  H12  H 0 1 N N N -6.272 3.670  15.750 -1.353 -1.005 -1.277 H12  51J 28 
51J H9   H9   H 0 1 N N N -3.807 1.234  12.279 -1.104 2.645  2.035  H9   51J 29 
51J H8   H8   H 0 1 N N N -4.461 0.085  14.296 -3.139 1.276  1.856  H8   51J 30 
51J H17  H17  H 0 1 N N N -4.281 3.810  9.737  2.006  3.988  1.419  H17  51J 31 
51J H7A  H7A  H 0 1 N N N -6.051 -1.056 17.230 -2.850 -2.292 1.713  H7A  51J 32 
51J H7B  H7B  H 0 1 N N N -6.255 -0.859 15.622 -4.366 -2.859 1.261  H7B  51J 33 
# 
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 
51J O14 S13  DOUB N N 1  
51J S13 O15  DOUB N N 2  
51J S13 N16  SING N N 3  
51J S13 C11  SING N N 4  
51J N16 C19  SING N N 5  
51J C19 C20  SING N N 6  
51J C20 C21  TRIP N N 7  
51J C21 C29  SING N N 8  
51J C11 C10  SING Y N 9  
51J C11 C12  DOUB Y N 10 
51J C10 C9   DOUB Y N 11 
51J C10 C17  SING N N 12 
51J C9  C8   SING Y N 13 
51J C17 O17  SING N N 14 
51J C17 O18  DOUB N N 15 
51J C12 C7   SING Y N 16 
51J C7  C8   DOUB Y N 17 
51J C7  S1   SING N N 18 
51J S1  O6   DOUB N N 19 
51J S1  O5   DOUB N N 20 
51J S1  N7   SING N N 21 
51J N16 H16  SING N N 22 
51J C19 H191 SING N N 23 
51J C19 H192 SING N N 24 
51J C29 H291 SING N N 25 
51J C29 H292 SING N N 26 
51J C29 H293 SING N N 27 
51J C12 H12  SING N N 28 
51J C9  H9   SING N N 29 
51J C8  H8   SING N N 30 
51J O17 H17  SING N N 31 
51J N7  H7A  SING N N 32 
51J N7  H7B  SING N N 33 
# 
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 
51J InChI            InChI                1.03  "InChI=1S/C11H12N2O6S2/c1-2-3-6-13-21(18,19)10-7-8(20(12,16)17)4-5-9(10)11(14)15/h4-5,7,13H,6H2,1H3,(H,14,15)(H2,12,16,17)" 
51J InChIKey         InChI                1.03  GHPHHBCAYUNOIJ-UHFFFAOYSA-N                                                                                                 
51J SMILES_CANONICAL CACTVS               3.385 "CC#CCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O"                                                                             
51J SMILES           CACTVS               3.385 "CC#CCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O"                                                                             
51J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC#CCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)N"                                                                                 
51J SMILES           "OpenEye OEToolkits" 1.7.6 "CC#CCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)N"                                                                                 
# 
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 
51J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(but-2-ynylsulfamoyl)-4-sulfamoyl-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 
51J "Create component" 2015-03-10 EBI  
51J "Initial release"  2015-04-08 RCSB 
# 
