data_H6I
# 
_chem_comp.id                                    H6I 
_chem_comp.name                                  "4-(cyclopenten-1-yl)-2-[(3-sulfophenyl)sulfonylamino]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 N O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-20 
_chem_comp.pdbx_modified_date                    2023-09-22 
_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                        423.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H6I 
_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        7XB8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
H6I C10 C1  C 0 1 Y N N 36.724 28.339 29.936 1.051  -0.654 0.894  C10 H6I 1  
H6I C13 C2  C 0 1 N N N 34.381 32.260 28.738 -0.609 3.395  -0.708 C13 H6I 2  
H6I C15 C3  C 0 1 Y N N 37.478 32.528 26.597 -3.351 0.999  -1.559 C15 H6I 3  
H6I C17 C4  C 0 1 N N N 39.875 31.843 26.933 -4.216 -1.040 -0.420 C17 H6I 4  
H6I C20 C5  C 0 1 N N N 41.904 32.021 25.638 -6.274 -2.296 -0.659 C20 H6I 5  
H6I C21 C6  C 0 1 N N N 40.300 32.199 25.581 -5.712 -0.915 -0.249 C21 H6I 6  
H6I C22 C7  C 0 1 Y N N 38.095 31.462 28.657 -2.333 0.284  0.517  C22 H6I 7  
H6I C24 C8  C 0 1 Y N N 37.332 26.576 28.424 1.052  -2.356 -0.790 C24 H6I 8  
H6I N   N1  N 0 1 N N N 36.437 31.071 30.394 -0.508 1.546  1.448  N   H6I 9  
H6I O   O1  O 0 1 N N N 32.772 26.338 30.177 4.912  0.670  -0.366 O   H6I 10 
H6I C08 C9  C 0 1 Y N N 35.016 26.983 28.929 3.023  -1.052 -0.405 C08 H6I 11 
H6I C09 C10 C 0 1 Y N N 35.389 28.015 29.768 2.366  -0.353 0.590  C09 H6I 12 
H6I C11 C11 C 0 1 Y N N 36.785 31.560 29.096 -1.457 1.357  0.451  C11 H6I 13 
H6I C12 C12 C 0 1 Y N N 35.816 32.138 28.279 -1.534 2.253  -0.629 C12 H6I 14 
H6I C14 C13 C 0 1 Y N N 36.166 32.629 27.029 -2.492 2.056  -1.630 C14 H6I 15 
H6I C16 C14 C 0 1 Y N N 38.441 31.940 27.400 -3.282 0.102  -0.487 C16 H6I 16 
H6I C18 C15 C 0 1 N N N 40.904 31.422 27.774 -3.856 -2.310 -0.496 C18 H6I 17 
H6I C19 C16 C 0 1 N N N 42.209 31.426 27.108 -5.060 -3.217 -0.392 C19 H6I 18 
H6I C23 C17 C 0 1 Y N N 37.707 27.623 29.262 0.395  -1.657 0.206  C23 H6I 19 
H6I C25 C18 C 0 1 Y N N 35.987 26.252 28.255 2.365  -2.052 -1.097 C25 H6I 20 
H6I O03 O2  O 0 1 N N N 36.609 29.475 32.348 -0.839 -0.603 2.616  O03 H6I 21 
H6I O04 O3  O 0 1 N N N 34.056 32.000 29.932 -0.685 4.253  -1.745 O04 H6I 22 
H6I O05 O4  O 0 1 N N N 33.496 32.635 27.924 0.222  3.564  0.162  O05 H6I 23 
H6I O06 O5  O 0 1 N N N 38.525 29.835 31.254 1.220  0.754  3.021  O06 H6I 24 
H6I O07 O6  O 0 1 N N N 32.977 25.337 28.072 4.911  -1.104 -2.127 O07 H6I 25 
H6I S   S1  S 0 1 N N N 37.105 29.703 31.018 0.213  0.238  2.162  S   H6I 26 
H6I S01 S2  S 0 1 N N N 33.273 26.643 28.785 4.699  -0.669 -0.791 S01 H6I 27 
H6I O1  O7  O 0 1 N Y N 32.510 27.852 28.242 5.576  -1.545 0.091  O1  H6I 28 
H6I H1  H1  H 0 1 N N N 37.753 32.911 25.625 -4.091 0.855  -2.333 H1  H6I 29 
H6I H2  H2  H 0 1 N N N 42.243 31.321 24.860 -7.121 -2.575 -0.033 H2  H6I 30 
H6I H3  H3  H 0 1 N N N 40.027 33.238 25.343 -5.958 -0.699 0.791  H3  H6I 31 
H6I H4  H4  H 0 1 N N N 38.846 31.015 29.291 -2.280 -0.408 1.344  H4  H6I 32 
H6I H5  H5  H 0 1 N N N 38.089 26.011 27.901 0.540  -3.141 -1.327 H5  H6I 33 
H6I H6  H6  H 0 1 N N N 36.652 31.806 31.037 -0.268 2.444  1.725  H6  H6I 34 
H6I H7  H7  H 0 1 N N N 34.632 28.574 30.298 2.879  0.428  1.131  H7  H6I 35 
H6I H8  H8  H 0 1 N N N 35.420 33.087 26.397 -2.552 2.743  -2.461 H8  H6I 36 
H6I H9  H9  H 0 1 N N N 40.756 31.126 28.802 -2.839 -2.653 -0.616 H9  H6I 37 
H6I H10 H10 H 0 1 N N N 42.615 30.406 27.039 -5.124 -3.649 0.607  H10 H6I 38 
H6I H11 H11 H 0 1 N N N 42.920 32.068 27.648 -5.009 -4.004 -1.144 H11 H6I 39 
H6I H12 H12 H 0 1 N N N 38.749 27.876 29.387 -0.631 -1.895 0.446  H12 H6I 40 
H6I H13 H13 H 0 1 N N N 35.701 25.438 27.605 2.878  -2.598 -1.874 H13 H6I 41 
H6I H14 H14 H 0 1 N N N 33.123 32.137 30.044 -0.056 4.987  -1.753 H14 H6I 42 
H6I H15 H15 H 0 1 N Y N 31.887 28.152 28.893 6.525  -1.413 -0.043 H15 H6I 43 
H6I H16 H16 H 0 1 N N N 39.854 31.523 24.837 -6.105 -0.136 -0.902 H16 H6I 44 
H6I H17 H17 H 0 1 N N N 42.405 32.991 25.502 -6.549 -2.309 -1.714 H17 H6I 45 
# 
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 
H6I C21 C20 SING N N 1  
H6I C21 C17 SING N N 2  
H6I C20 C19 SING N N 3  
H6I C15 C14 DOUB Y N 4  
H6I C15 C16 SING Y N 5  
H6I C17 C16 SING N N 6  
H6I C17 C18 DOUB N N 7  
H6I C14 C12 SING Y N 8  
H6I C19 C18 SING N N 9  
H6I C16 C22 DOUB Y N 10 
H6I O05 C13 DOUB N N 11 
H6I O07 S01 DOUB N N 12 
H6I C25 C24 DOUB Y N 13 
H6I C25 C08 SING Y N 14 
H6I C12 C13 SING N N 15 
H6I C12 C11 DOUB Y N 16 
H6I C24 C23 SING Y N 17 
H6I C22 C11 SING Y N 18 
H6I C13 O04 SING N N 19 
H6I S01 C08 SING N N 20 
H6I S01 O   DOUB N N 21 
H6I C08 C09 DOUB Y N 22 
H6I C11 N   SING N N 23 
H6I C23 C10 DOUB Y N 24 
H6I C09 C10 SING Y N 25 
H6I C10 S   SING N N 26 
H6I N   S   SING N N 27 
H6I S   O06 DOUB N N 28 
H6I S   O03 DOUB N N 29 
H6I S01 O1  SING N N 30 
H6I C15 H1  SING N N 31 
H6I C20 H2  SING N N 32 
H6I C21 H3  SING N N 33 
H6I C22 H4  SING N N 34 
H6I C24 H5  SING N N 35 
H6I N   H6  SING N N 36 
H6I C09 H7  SING N N 37 
H6I C14 H8  SING N N 38 
H6I C18 H9  SING N N 39 
H6I C19 H10 SING N N 40 
H6I C19 H11 SING N N 41 
H6I C23 H12 SING N N 42 
H6I C25 H13 SING N N 43 
H6I O04 H14 SING N N 44 
H6I O1  H15 SING N N 45 
H6I C21 H16 SING N N 46 
H6I C20 H17 SING N N 47 
# 
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 
H6I InChI            InChI                1.03  "InChI=1S/C18H17NO7S2/c20-18(21)16-9-8-13(12-4-1-2-5-12)10-17(16)19-27(22,23)14-6-3-7-15(11-14)28(24,25)26/h3-4,6-11,19H,1-2,5H2,(H,20,21)(H,24,25,26)" 
H6I InChIKey         InChI                1.03  RWEPOFSCKPELAA-UHFFFAOYSA-N                                                                                                                             
H6I SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3"                                                                                            
H6I SMILES           CACTVS               3.385 "OC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3"                                                                                            
H6I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)O)S(=O)(=O)Nc2cc(ccc2C(=O)O)C3=CCCC3"                                                                                              
H6I SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)O)S(=O)(=O)Nc2cc(ccc2C(=O)O)C3=CCCC3"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           H6I 
_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        "4-(cyclopenten-1-yl)-2-[(3-sulfophenyl)sulfonylamino]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 
H6I "Create component" 2022-05-20 PDBJ 
H6I "Initial release"  2023-09-27 RCSB 
# 
