data_SE1
# 
_chem_comp.id                                    SE1 
_chem_comp.name                                  "2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 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                     2022-06-30 
_chem_comp.pdbx_modified_date                    2023-06-30 
_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                        443.579 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SE1 
_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        8DJ3 
_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 
SE1 C01  C1  C 0 1 Y N N -27.739 16.642 0.086  4.862  -1.761 -0.156 C01  SE1 1  
SE1 C02  C2  C 0 1 Y N N -26.869 16.839 -0.974 5.856  -0.796 -0.212 C02  SE1 2  
SE1 C03  C3  C 0 1 Y N N -26.954 16.137 -2.153 5.543  0.536  -0.056 C03  SE1 3  
SE1 C04  C4  C 0 1 Y N N -27.903 15.207 -2.321 4.216  0.919  0.160  C04  SE1 4  
SE1 C05  C5  C 0 1 Y N N -28.761 14.980 -1.281 3.211  -0.061 0.216  C05  SE1 5  
SE1 C06  C6  C 0 1 Y N N -28.720 15.682 -0.088 3.547  -1.400 0.051  C06  SE1 6  
SE1 C08  C7  C 0 1 Y N N -31.332 14.851 -1.524 0.713  -1.147 0.646  C08  SE1 7  
SE1 C09  C8  C 0 1 Y N N -32.185 14.812 -0.546 -0.209 -1.548 -0.313 C09  SE1 8  
SE1 C10  C9  C 0 1 Y N N -33.260 15.686 -0.454 -0.846 -2.767 -0.189 C10  SE1 9  
SE1 C11  C10 C 0 1 Y N N -33.397 16.697 -1.388 -0.568 -3.588 0.888  C11  SE1 10 
SE1 C12  C11 C 0 1 Y N N -32.450 16.738 -2.374 0.349  -3.192 1.845  C12  SE1 11 
SE1 C13  C12 C 0 1 Y N N -31.430 15.825 -2.382 0.990  -1.975 1.728  C13  SE1 12 
SE1 C16  C13 C 0 1 N N N -32.615 11.176 -1.108 -2.523 0.818  -0.369 C16  SE1 13 
SE1 C17  C14 C 0 1 N N N -33.944 10.753 -0.367 -3.000 2.237  -0.049 C17  SE1 14 
SE1 C18  C15 C 0 1 N N N -34.972 10.002 -1.348 -4.333 2.171  0.697  C18  SE1 15 
SE1 C19  C16 C 0 1 N N N -35.285 10.905 -2.568 -5.373 1.469  -0.178 C19  SE1 16 
SE1 C20  C17 C 0 1 N N N -34.022 11.336 -3.340 -4.897 0.050  -0.498 C20  SE1 17 
SE1 C21  C18 C 0 1 N N N -32.982 12.076 -2.343 -3.563 0.116  -1.244 C21  SE1 18 
SE1 C22  C19 C 0 1 N N N -33.112 10.094 -3.741 -4.714 -0.732 0.805  C22  SE1 19 
SE1 C23  C20 C 0 1 N N N -32.710 9.254  -2.481 -3.674 -0.030 1.680  C23  SE1 20 
SE1 C24  C21 C 0 1 N N N -31.951 10.003 -1.562 -2.341 0.036  0.933  C24  SE1 21 
SE1 C25  C22 C 0 1 N N N -34.069 8.761  -1.732 -4.151 1.389  1.999  C25  SE1 22 
SE1 C28  C23 C 0 1 N N N -28.033 14.388 -3.604 3.874  2.342  0.329  C28  SE1 23 
SE1 N15  N1  N 0 1 N N N -31.692 11.974 -0.147 -1.246 0.882  -1.084 N15  SE1 24 
SE1 O26  O1  O 0 1 N N N -33.254 13.343 1.585  0.689  -0.125 -2.238 O26  SE1 25 
SE1 O27  O2  O 0 1 N N N -31.075 13.740 1.682  -1.579 -1.156 -2.435 O27  SE1 26 
SE1 O29  O3  O 0 1 N N N -27.435 13.236 -3.716 4.851  3.268  0.386  O29  SE1 27 
SE1 O30  O4  O 0 1 N N N -28.728 14.811 -4.540 2.710  2.681  0.416  O30  SE1 28 
SE1 S07  S1  S 0 1 N N N -29.946 13.743 -1.696 1.534  0.404  0.488  S07  SE1 29 
SE1 S14  S2  S 0 1 N N N -32.063 13.451 0.688  -0.564 -0.503 -1.686 S14  SE1 30 
SE1 H011 H1  H 0 0 N N N -27.656 17.209 1.001  5.119  -2.803 -0.281 H011 SE1 31 
SE1 H021 H2  H 0 0 N N N -26.088 17.578 -0.869 6.882  -1.091 -0.379 H021 SE1 32 
SE1 H031 H3  H 0 0 N N N -26.251 16.337 -2.948 6.321  1.283  -0.100 H031 SE1 33 
SE1 H061 H4  H 0 0 N N N -29.440 15.484 0.692  2.779  -2.158 0.093  H061 SE1 34 
SE1 H101 H5  H 0 0 N N N -33.983 15.577 0.341  -1.562 -3.080 -0.934 H101 SE1 35 
SE1 H111 H6  H 0 0 N N N -34.205 17.412 -1.341 -1.068 -4.541 0.983  H111 SE1 36 
SE1 H121 H7  H 0 0 N N N -32.507 17.491 -3.146 0.563  -3.836 2.686  H121 SE1 37 
SE1 H131 H8  H 0 0 N N N -30.666 15.918 -3.140 1.706  -1.666 2.476  H131 SE1 38 
SE1 H171 H9  H 0 0 N N N -34.430 11.656 0.032  -2.259 2.737  0.574  H171 SE1 39 
SE1 H172 H10 H 0 0 N N N -33.688 10.077 0.462  -3.130 2.794  -0.977 H172 SE1 40 
SE1 H181 H11 H 0 0 N N N -35.883 9.693  -0.814 -4.673 3.181  0.925  H181 SE1 41 
SE1 H191 H12 H 0 0 N N N -35.803 11.808 -2.212 -6.324 1.421  0.354  H191 SE1 42 
SE1 H192 H13 H 0 0 N N N -35.943 10.351 -3.254 -5.503 2.026  -1.106 H192 SE1 43 
SE1 H201 H14 H 0 0 N N N -34.257 11.966 -4.211 -5.638 -0.450 -1.121 H201 SE1 44 
SE1 H211 H15 H 0 0 N N N -32.062 12.310 -2.899 -3.693 0.673  -2.172 H211 SE1 45 
SE1 H212 H16 H 0 0 N N N -33.439 13.009 -1.980 -3.224 -0.895 -1.472 H212 SE1 46 
SE1 H221 H17 H 0 0 N N N -33.670 9.451  -4.438 -5.665 -0.779 1.337  H221 SE1 47 
SE1 H222 H18 H 0 0 N N N -32.199 10.462 -4.233 -4.375 -1.743 0.577  H222 SE1 48 
SE1 H231 H19 H 0 0 N N N -32.160 8.361  -2.812 -3.544 -0.587 2.608  H231 SE1 49 
SE1 H242 H20 H 0 0 N N N -31.730 9.368  -0.692 -2.001 -0.974 0.706  H242 SE1 50 
SE1 H241 H21 H 0 0 N N N -31.010 10.300 -2.047 -1.599 0.537  1.557  H241 SE1 51 
SE1 H251 H22 H 0 0 N N N -34.633 8.098  -2.405 -3.410 1.889  2.623  H251 SE1 52 
SE1 H252 H23 H 0 0 N N N -33.800 8.213  -0.817 -5.101 1.342  2.531  H252 SE1 53 
SE1 H151 H24 H 0 0 N N N -31.453 11.325 0.575  -0.799 1.734  -1.205 H151 SE1 54 
SE1 H1   H25 H 0 1 N N N -27.633 12.857 -4.564 4.578  4.189  0.497  H1   SE1 55 
# 
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 
SE1 O30 C28  DOUB N N 1  
SE1 C22 C20  SING N N 2  
SE1 C22 C23  SING N N 3  
SE1 O29 C28  SING N N 4  
SE1 C28 C04  SING N N 5  
SE1 C20 C19  SING N N 6  
SE1 C20 C21  SING N N 7  
SE1 C19 C18  SING N N 8  
SE1 C23 C25  SING N N 9  
SE1 C23 C24  SING N N 10 
SE1 C13 C12  DOUB Y N 11 
SE1 C13 C08  SING Y N 12 
SE1 C12 C11  SING Y N 13 
SE1 C21 C16  SING N N 14 
SE1 C04 C03  DOUB Y N 15 
SE1 C04 C05  SING Y N 16 
SE1 C03 C02  SING Y N 17 
SE1 C25 C18  SING N N 18 
SE1 S07 C08  SING N N 19 
SE1 S07 C05  SING N N 20 
SE1 C24 C16  SING N N 21 
SE1 C08 C09  DOUB Y N 22 
SE1 C11 C10  DOUB Y N 23 
SE1 C18 C17  SING N N 24 
SE1 C05 C06  DOUB Y N 25 
SE1 C16 C17  SING N N 26 
SE1 C16 N15  SING N N 27 
SE1 C02 C01  DOUB Y N 28 
SE1 C09 C10  SING Y N 29 
SE1 C09 S14  SING N N 30 
SE1 N15 S14  SING N N 31 
SE1 C06 C01  SING Y N 32 
SE1 S14 O26  DOUB N N 33 
SE1 S14 O27  DOUB N N 34 
SE1 C01 H011 SING N N 35 
SE1 C02 H021 SING N N 36 
SE1 C03 H031 SING N N 37 
SE1 C06 H061 SING N N 38 
SE1 C10 H101 SING N N 39 
SE1 C11 H111 SING N N 40 
SE1 C12 H121 SING N N 41 
SE1 C13 H131 SING N N 42 
SE1 C17 H171 SING N N 43 
SE1 C17 H172 SING N N 44 
SE1 C18 H181 SING N N 45 
SE1 C19 H191 SING N N 46 
SE1 C19 H192 SING N N 47 
SE1 C20 H201 SING N N 48 
SE1 C21 H211 SING N N 49 
SE1 C21 H212 SING N N 50 
SE1 C22 H221 SING N N 51 
SE1 C22 H222 SING N N 52 
SE1 C23 H231 SING N N 53 
SE1 C24 H242 SING N N 54 
SE1 C24 H241 SING N N 55 
SE1 C25 H251 SING N N 56 
SE1 C25 H252 SING N N 57 
SE1 N15 H151 SING N N 58 
SE1 O29 H1   SING N N 59 
# 
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 
SE1 SMILES           ACDLabs              12.01 "O=C(O)c1ccccc1Sc1ccccc1S(=O)(=O)NC12CC3CC(C1)CC(C2)C3"                                                                                                                  
SE1 InChI            InChI                1.06  "InChI=1S/C23H25NO4S2/c25-22(26)18-5-1-2-6-19(18)29-20-7-3-4-8-21(20)30(27,28)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,24H,9-14H2,(H,25,26)/t15-,16+,17-,23-" 
SE1 InChIKey         InChI                1.06  IEUWYSKTODWTNP-FWWHLXPUSA-N                                                                                                                                              
SE1 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccccc1Sc2ccccc2[S](=O)(=O)NC34CC5CC(CC(C5)C3)C4"                                                                                                                
SE1 SMILES           CACTVS               3.385 "OC(=O)c1ccccc1Sc2ccccc2[S](=O)(=O)NC34CC5CC(CC(C5)C3)C4"                                                                                                                
SE1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)O)Sc2ccccc2S(=O)(=O)NC34CC5CC(C3)CC(C5)C4"                                                                                                              
SE1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)O)Sc2ccccc2S(=O)(=O)NC34CC5CC(C3)CC(C5)C4"                                                                                                              
# 
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 
SE1 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid" 
SE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2-(1-adamantylsulfamoyl)phenyl]sulfanylbenzoic 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 
SE1 "Create component" 2022-06-30 RCSB 
SE1 "Initial release"  2023-07-05 RCSB 
# 
