data_UIE
# 
_chem_comp.id                                    UIE 
_chem_comp.name                                  "2-[[3-[[phenylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]amino]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 N3 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-05 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        489.565 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UIE 
_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        8QF7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
UIE C2   C1  C 0 1 N N N N N N -2.479 12.716 11.748 -7.422 -1.269 -0.577 C2   UIE 1  
UIE C3   C2  C 0 1 N N N N N N -1.440 11.814 12.405 -6.217 -1.737 0.198  C3   UIE 2  
UIE C12  C3  C 0 1 Y N N N N N -2.191 1.793  10.767 -2.724 2.051  -0.517 C12  UIE 3  
UIE C13  C4  C 0 1 Y N N N N N -2.254 0.406  10.864 -3.845 2.523  0.138  C13  UIE 4  
UIE C16  C5  C 0 1 Y N N N N N -4.597 1.889  10.948 -1.331 2.986  1.191  C16  UIE 5  
UIE C15  C6  C 0 1 Y N N N N N -4.645 0.509  11.048 -2.452 3.469  1.840  C15  UIE 6  
UIE C5   C7  C 0 1 Y N N N N N -1.517 9.387  12.811 -3.746 -1.600 0.058  C5   UIE 7  
UIE C6   C8  C 0 1 Y N N N N N -1.825 8.087  12.396 -2.589 -1.173 -0.580 C6   UIE 8  
UIE C11  C9  C 0 1 Y N N N N N -3.371 2.525  10.812 -1.467 2.282  0.009  C11  UIE 9  
UIE C14  C10 C 0 1 Y N N N N N -3.480 -0.237 11.008 -3.709 3.232  1.317  C14  UIE 10 
UIE C20  C11 C 0 1 Y N N N N N -4.764 4.160  14.130 2.616  -0.030 0.725  C20  UIE 11 
UIE C21  C12 C 0 1 Y N N N N N -3.979 3.041  14.339 3.472  1.046  0.583  C21  UIE 12 
UIE C22  C13 C 0 1 Y N N N N N -4.352 2.043  15.229 4.799  0.835  0.256  C22  UIE 13 
UIE C23  C14 C 0 1 Y N N N N N -5.515 2.156  15.913 5.269  -0.451 0.072  C23  UIE 14 
UIE C28  C15 C 0 1 Y N N N N N -6.302 3.262  15.735 4.413  -1.528 0.214  C28  UIE 15 
UIE C29  C16 C 0 1 Y N N N N N -5.924 4.252  14.859 3.087  -1.317 0.540  C29  UIE 16 
UIE O1   O1  O 0 1 N N N N N N -3.628 12.213 11.451 -8.657 -1.564 -0.140 O1   UIE 17 
UIE N4   N1  N 0 1 N N N N N N -1.502 10.415 12.010 -4.997 -1.286 -0.477 N4   UIE 18 
UIE C7   C17 C 0 1 Y N N N N N -2.016 7.056  13.322 -1.353 -1.486 -0.049 C7   UIE 19 
UIE C8   C18 C 0 1 N N N N N N -2.044 5.597  12.878 -0.097 -1.023 -0.740 C8   UIE 20 
UIE N9   N2  N 0 1 N N N N N N -3.262 5.003  12.234 0.361  0.229  -0.133 N9   UIE 21 
UIE S10  S1  S 0 1 N N N N N N -3.317 4.296  10.654 -0.037 1.680  -0.827 S10  UIE 22 
UIE O17  O2  O 0 1 N N N N N N -4.552 4.708  10.037 -0.443 1.390  -2.158 O17  UIE 23 
UIE O18  O3  O 0 1 N N N N N N -2.071 4.592  10.005 1.019  2.577  -0.514 O18  UIE 24 
UIE C19  C19 C 0 1 N N N N N N -4.473 5.206  13.055 1.171  0.199  1.087  C19  UIE 25 
UIE S24  S2  S 0 1 N N N N N N -6.049 0.829  16.968 6.960  -0.720 -0.345 S24  UIE 26 
UIE O25  O4  O 0 1 N N N N N N -7.484 0.895  16.939 7.421  0.482  -0.947 O25  UIE 27 
UIE N26  N3  N 0 1 N N N N N N -5.532 -0.534 16.361 7.796  -0.881 1.076  N26  UIE 28 
UIE O27  O5  O 0 1 N N N N N N -5.420 1.062  18.236 7.018  -1.984 -0.991 O27  UIE 29 
UIE C30  C20 C 0 1 Y N N N N N -1.899 7.372  14.664 -1.268 -2.224 1.118  C30  UIE 30 
UIE C31  C21 C 0 1 Y N N N N N -1.589 8.664  15.079 -2.418 -2.651 1.756  C31  UIE 31 
UIE C32  C22 C 0 1 Y N N N N N -1.401 9.676  14.160 -3.656 -2.347 1.226  C32  UIE 32 
UIE O33  O6  O 0 1 N N N N N N -2.123 13.923 11.555 -7.277 -0.625 -1.589 O33  UIE 33 
UIE H3B  H1  H 0 1 N N N N N N -0.442 12.198 12.146 -6.250 -1.323 1.205  H3B  UIE 34 
UIE H3A  H2  H 0 1 N N N N N N -1.582 11.868 13.495 -6.220 -2.826 0.252  H3A  UIE 35 
UIE H12  H3  H 0 1 N N N N N N -1.240 2.292  10.658 -2.830 1.497  -1.439 H12  UIE 36 
UIE H13  H4  H 0 1 N N N N N N -1.345 -0.176 10.827 -4.828 2.339  -0.271 H13  UIE 37 
UIE H16  H5  H 0 1 N N N N N N -5.509 2.467  10.976 -0.349 3.166  1.602  H16  UIE 38 
UIE H15  H6  H 0 1 N N N N N N -5.597 0.012  11.158 -2.346 4.018  2.764  H15  UIE 39 
UIE H6   H7  H 0 1 N N N N N N -1.917 7.875  11.341 -2.655 -0.597 -1.491 H6   UIE 40 
UIE H14  H8  H 0 1 N N N N N N -3.522 -1.313 11.088 -4.585 3.602  1.829  H14  UIE 41 
UIE H21  H9  H 0 1 N N N N N N -3.051 2.941  13.795 3.105  2.051  0.727  H21  UIE 42 
UIE H22  H10 H 0 1 N N N N N N -3.718 1.181  15.375 5.468  1.676  0.145  H22  UIE 43 
UIE H28  H11 H 0 1 N N N N N N -7.226 3.357  16.286 4.781  -2.533 0.070  H28  UIE 44 
UIE H29  H12 H 0 1 N N N N N N -6.554 5.122  14.742 2.418  -2.158 0.651  H29  UIE 45 
UIE H1   H13 H 0 1 N N N N N N -4.177 12.884 11.062 -9.399 -1.242 -0.671 H1   UIE 46 
UIE H4   H14 H 0 1 N N N N N N -2.338 10.334 11.466 -5.059 -0.768 -1.295 H4   UIE 47 
UIE H8B  H15 H 0 1 N N N N N N -1.220 5.474  12.159 0.677  -1.783 -0.634 H8B  UIE 48 
UIE H8A  H16 H 0 1 N N N N N N -1.841 4.994  13.775 -0.304 -0.860 -1.798 H8A  UIE 49 
UIE H19A H17 H 0 0 N N N N N N -4.374 6.180  13.557 0.826  -0.609 1.732  H19A UIE 50 
UIE H19B H18 H 0 0 N N N N N N -5.336 5.231  12.373 1.075  1.150  1.611  H19B UIE 51 
UIE H26A H19 H 0 0 N N N N N N -5.825 -1.292 16.944 7.328  -0.820 1.923  H26A UIE 52 
UIE H26B H20 H 0 0 N N N N N N -5.910 -0.655 15.443 8.753  -1.037 1.060  H26B UIE 53 
UIE H30  H21 H 0 1 N N N N N N -2.051 6.601  15.404 -0.300 -2.467 1.531  H30  UIE 54 
UIE H31  H22 H 0 1 N N N N N N -1.494 8.877  16.134 -2.347 -3.227 2.667  H31  UIE 55 
UIE H32  H23 H 0 1 N N N N N N -1.167 10.678 14.488 -4.554 -2.681 1.725  H32  UIE 56 
# 
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 
UIE O1  C2   SING N N 1  
UIE C2  C3   SING N N 2  
UIE C3  N4   SING N N 3  
UIE N4  C5   SING N N 4  
UIE C5  C6   DOUB Y N 5  
UIE C6  C7   SING Y N 6  
UIE C7  C8   SING N N 7  
UIE C8  N9   SING N N 8  
UIE N9  S10  SING N N 9  
UIE S10 C11  SING N N 10 
UIE C11 C12  DOUB Y N 11 
UIE C12 C13  SING Y N 12 
UIE C13 C14  DOUB Y N 13 
UIE C14 C15  SING Y N 14 
UIE C15 C16  DOUB Y N 15 
UIE S10 O17  DOUB N N 16 
UIE S10 O18  DOUB N N 17 
UIE N9  C19  SING N N 18 
UIE C19 C20  SING N N 19 
UIE C20 C21  DOUB Y N 20 
UIE C21 C22  SING Y N 21 
UIE C22 C23  DOUB Y N 22 
UIE C23 S24  SING N N 23 
UIE S24 O25  DOUB N N 24 
UIE S24 N26  SING N N 25 
UIE S24 O27  DOUB N N 26 
UIE C23 C28  SING Y N 27 
UIE C28 C29  DOUB Y N 28 
UIE C7  C30  DOUB Y N 29 
UIE C30 C31  SING Y N 30 
UIE C31 C32  DOUB Y N 31 
UIE C2  O33  DOUB N N 32 
UIE C32 C5   SING Y N 33 
UIE C16 C11  SING Y N 34 
UIE C29 C20  SING Y N 35 
UIE C3  H3B  SING N N 36 
UIE C3  H3A  SING N N 37 
UIE C12 H12  SING N N 38 
UIE C13 H13  SING N N 39 
UIE C16 H16  SING N N 40 
UIE C15 H15  SING N N 41 
UIE C6  H6   SING N N 42 
UIE C14 H14  SING N N 43 
UIE C21 H21  SING N N 44 
UIE C22 H22  SING N N 45 
UIE C28 H28  SING N N 46 
UIE C29 H29  SING N N 47 
UIE O1  H1   SING N N 48 
UIE N4  H4   SING N N 49 
UIE C8  H8B  SING N N 50 
UIE C8  H8A  SING N N 51 
UIE C19 H19A SING N N 52 
UIE C19 H19B SING N N 53 
UIE N26 H26A SING N N 54 
UIE N26 H26B SING N N 55 
UIE C30 H30  SING N N 56 
UIE C31 H31  SING N N 57 
UIE C32 H32  SING N N 58 
# 
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 
UIE InChI            InChI                1.06  "InChI=1S/C22H23N3O6S2/c23-32(28,29)20-11-9-17(10-12-20)15-25(33(30,31)21-7-2-1-3-8-21)16-18-5-4-6-19(13-18)24-14-22(26)27/h1-13,24H,14-16H2,(H,26,27)(H2,23,28,29)" 
UIE InChIKey         InChI                1.06  BFBINAWAQBYZMQ-UHFFFAOYSA-N                                                                                                                                          
UIE SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(CN(Cc2cccc(NCC(O)=O)c2)[S](=O)(=O)c3ccccc3)cc1"                                                                                                   
UIE SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(CN(Cc2cccc(NCC(O)=O)c2)[S](=O)(=O)c3ccccc3)cc1"                                                                                                   
UIE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)S(=O)(=O)N)Cc3cccc(c3)NCC(=O)O"                                                                                                     
UIE SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)S(=O)(=O)N)Cc3cccc(c3)NCC(=O)O"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           UIE 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-[[3-[[phenylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]amino]ethanoic 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 
UIE "Create component" 2023-09-05 PDBE 
UIE "Initial release"  2024-09-11 RCSB 
# 
