data_A41
# 
_chem_comp.id                                    A41 
_chem_comp.name                                  "5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 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                     2005-03-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        291.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A41 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1YW7 
_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 
A41 C1   C1   C 0 1 Y N N 18.398 27.922 21.518 -3.000 -1.703 2.248  C1   A41 1  
A41 C2   C2   C 0 1 Y N N 17.920 29.255 21.441 -2.327 -2.337 1.221  C2   A41 2  
A41 C3   C3   C 0 1 Y N N 16.811 29.564 20.614 -1.881 -1.609 0.134  C3   A41 3  
A41 C4   C4   C 0 1 Y N N 16.182 28.539 19.865 -2.100 -0.245 0.078  C4   A41 4  
A41 C5   C5   C 0 1 Y N N 16.657 27.205 19.940 -2.774 0.389  1.105  C5   A41 5  
A41 C6   C6   C 0 1 Y N N 17.764 26.899 20.767 -3.224 -0.340 2.190  C6   A41 6  
A41 S7   S7   S 0 1 N N N 14.792 28.928 18.822 -1.527 0.684  -1.305 S7   A41 7  
A41 N8   N8   N 0 1 N N N 15.418 29.130 17.319 0.006  1.202  -0.952 N8   A41 8  
A41 O9   O9   O 0 1 N N N 14.236 30.193 19.231 -2.331 1.855  -1.343 O9   A41 9  
A41 O10  O10  O 0 1 N N N 13.927 27.777 18.792 -1.384 -0.251 -2.365 O10  A41 10 
A41 C11  C11  C 0 1 Y N N 16.192 30.206 16.914 1.011  0.277  -0.702 C11  A41 11 
A41 C12  C12  C 0 1 Y N N 15.574 31.463 16.661 1.042  -0.926 -1.396 C12  A41 12 
A41 C13  C13  C 0 1 Y N N 16.335 32.583 16.250 2.042  -1.843 -1.146 C13  A41 13 
A41 C14  C14  C 0 1 Y N N 17.738 32.480 16.077 3.021  -1.574 -0.202 C14  A41 14 
A41 C15  C15  C 0 1 Y N N 18.366 31.236 16.323 3.004  -0.390 0.501  C15  A41 15 
A41 C16  C16  C 0 1 Y N N 17.624 30.091 16.738 2.001  0.553  0.255  C16  A41 16 
A41 C17  C17  C 0 1 N N N 18.396 28.841 16.966 1.980  1.824  0.999  C17  A41 17 
A41 O18  O18  O 0 1 N N N 19.347 28.843 17.695 2.933  2.084  1.916  O18  A41 18 
A41 O19  O19  O 0 1 N N N 17.846 27.682 16.547 1.104  2.639  0.785  O19  A41 19 
A41 C20  C20  C 0 1 N N N 18.548 33.674 15.640 4.106  -2.586 0.061  C20  A41 20 
A41 H1   H1   H 0 1 N N N 19.243 27.686 22.147 -3.351 -2.272 3.096  H1   A41 21 
A41 H2   H2   H 0 1 N N N 18.401 30.035 22.013 -2.152 -3.402 1.266  H2   A41 22 
A41 H3   H3   H 0 1 N N N 16.446 30.579 20.555 -1.355 -2.104 -0.669 H3   A41 23 
A41 H5   H5   H 0 1 N N N 16.176 26.425 19.368 -2.949 1.454  1.060  H5   A41 24 
A41 H6   H6   H 0 1 N N N 18.127 25.884 20.827 -3.750 0.156  2.993  H6   A41 25 
A41 HN8  HN8  H 0 1 N N N 16.006 28.333 17.183 0.202  2.152  -0.920 HN8  A41 26 
A41 H12  H12  H 0 1 N N N 14.506 31.564 16.785 0.283  -1.143 -2.133 H12  A41 27 
A41 H13  H13  H 0 1 N N N 15.842 33.526 16.066 2.062  -2.776 -1.688 H13  A41 28 
A41 H15  H15  H 0 1 N N N 19.435 31.151 16.193 3.769  -0.186 1.235  H15  A41 29 
A41 H18  H18  H 0 1 N N N 19.599 27.948 17.890 2.919  2.919  2.404  H18  A41 30 
A41 H201 1H20 H 0 0 N N N 17.987 34.239 14.881 4.950  -2.395 -0.603 H201 A41 31 
A41 H202 2H20 H 0 0 N N N 19.502 33.333 15.213 4.434  -2.506 1.097  H202 A41 32 
A41 H203 3H20 H 0 0 N N N 18.745 34.321 16.507 3.720  -3.589 -0.122 H203 A41 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 
A41 C1  C2   SING Y N 1  
A41 C1  C6   DOUB Y N 2  
A41 C1  H1   SING N N 3  
A41 C2  C3   DOUB Y N 4  
A41 C2  H2   SING N N 5  
A41 C3  C4   SING Y N 6  
A41 C3  H3   SING N N 7  
A41 C4  C5   DOUB Y N 8  
A41 C4  S7   SING N N 9  
A41 C5  C6   SING Y N 10 
A41 C5  H5   SING N N 11 
A41 C6  H6   SING N N 12 
A41 S7  N8   SING N N 13 
A41 S7  O9   DOUB N N 14 
A41 S7  O10  DOUB N N 15 
A41 N8  C11  SING N N 16 
A41 N8  HN8  SING N N 17 
A41 C11 C12  DOUB Y N 18 
A41 C11 C16  SING Y N 19 
A41 C12 C13  SING Y N 20 
A41 C12 H12  SING N N 21 
A41 C13 C14  DOUB Y N 22 
A41 C13 H13  SING N N 23 
A41 C14 C15  SING Y N 24 
A41 C14 C20  SING N N 25 
A41 C15 C16  DOUB Y N 26 
A41 C15 H15  SING N N 27 
A41 C16 C17  SING N N 28 
A41 C17 O18  SING N N 29 
A41 C17 O19  DOUB N N 30 
A41 O18 H18  SING N N 31 
A41 C20 H201 SING N N 32 
A41 C20 H202 SING N N 33 
A41 C20 H203 SING N N 34 
# 
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 
A41 SMILES           ACDLabs              10.04 O=S(=O)(Nc1ccc(cc1C(=O)O)C)c2ccccc2                                                                        
A41 InChI            InChI                1.02b InChI=1/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)/f/h16H 
A41 InChIKey         InChI                1.02b HXQLTRSIZRSFTR-WYUMXYHSCJ                                                                                  
A41 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(N[S](=O)(=O)c2ccccc2)c(c1)C(O)=O                                                                    
A41 SMILES           CACTVS               3.341 Cc1ccc(N[S](=O)(=O)c2ccccc2)c(c1)C(O)=O                                                                    
A41 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccccc2                                                                      
A41 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccccc2                                                                      
# 
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 
A41 "SYSTEMATIC NAME" ACDLabs              10.04 "5-methyl-2-[(phenylsulfonyl)amino]benzoic acid" 
A41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-methyl-2-(phenylsulfonylamino)benzoic acid"   
# 
