data_A1IT0
# 
_chem_comp.id                                    A1IT0 
_chem_comp.name                                  "1-(methylsulfonylamino)cyclohexane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H15 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                     2024-11-12 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        221.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IT0 
_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        9HCW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IT0 N1  N1  N 0 1 N N N N N N 8.206  12.099 9.746  0.301  0.137  -0.889 N1  A1IT0 1  
A1IT0 C4  C1  C 0 1 N N N N N N 9.506  14.387 8.393  -1.238 1.634  1.056  C4  A1IT0 2  
A1IT0 C5  C2  C 0 1 N N N N N N 9.325  15.094 9.727  -2.556 1.770  0.291  C5  A1IT0 3  
A1IT0 C6  C3  C 0 1 N N N N N N 10.321 14.594 10.760 -2.422 1.105  -1.080 C6  A1IT0 4  
A1IT0 C7  C4  C 0 1 N N N N N N 10.145 13.096 11.044 -2.090 -0.377 -0.897 C7  A1IT0 5  
A1IT0 C8  C5  C 0 1 N N N N N N 10.304 10.877 9.914  -0.444 -1.974 0.047  C8  A1IT0 6  
A1IT0 C1  C6  C 0 1 N N N N N N 5.669  11.266 10.277 2.424  -0.807 0.572  C1  A1IT0 7  
A1IT0 S1  S1  S 0 1 N N N N N N 7.142  11.886 10.998 1.651  0.689  -0.104 S1  A1IT0 8  
A1IT0 O1  O1  O 0 1 N N N N N N 6.867  13.189 11.529 2.455  1.243  -1.136 O1  A1IT0 9  
A1IT0 O2  O2  O 0 1 N N N N N N 7.697  10.877 11.855 1.140  1.503  0.943  O2  A1IT0 10 
A1IT0 C2  C7  C 0 1 N N N N N N 9.674  12.269 9.824  -0.771 -0.514 -0.133 C2  A1IT0 11 
A1IT0 C3  C8  C 0 1 N N N N N N 10.136 12.996 8.544  -0.905 0.152  1.238  C3  A1IT0 12 
A1IT0 O3  O3  O 0 1 N N N N N N 9.597  9.896  9.915  -1.330 -2.772 0.244  O3  A1IT0 13 
A1IT0 O4  O4  O 0 1 N N N N N N 11.505 10.767 9.988  0.832  -2.388 -0.011 O4  A1IT0 14 
A1IT0 H1  H1  H 0 1 N N N N N N 7.880  12.917 9.272  0.219  0.249  -1.849 H1  A1IT0 15 
A1IT0 H2  H2  H 0 1 N N N N N N 10.157 15.001 7.754  -0.440 2.118  0.493  H2  A1IT0 16 
A1IT0 H3  H3  H 0 1 N N N N N N 8.521  14.278 7.915  -1.333 2.108  2.032  H3  A1IT0 17 
A1IT0 H4  H4  H 0 1 N N N N N N 9.472  16.174 9.582  -3.354 1.286  0.854  H4  A1IT0 18 
A1IT0 H5  H5  H 0 1 N N N N N N 8.305  14.909 10.095 -2.793 2.826  0.161  H5  A1IT0 19 
A1IT0 H6  H6  H 0 1 N N N N N N 11.340 14.768 10.385 -3.361 1.202  -1.625 H6  A1IT0 20 
A1IT0 H7  H7  H 0 1 N N N N N N 10.174 15.153 11.696 -1.624 1.589  -1.643 H7  A1IT0 21 
A1IT0 H8  H8  H 0 1 N N N N N N 9.401  12.982 11.846 -2.888 -0.862 -0.335 H8  A1IT0 22 
A1IT0 H9  H9  H 0 1 N N N N N N 11.111 12.693 11.381 -1.994 -0.851 -1.874 H9  A1IT0 23 
A1IT0 H10 H10 H 0 1 N N N N N N 4.916  11.102 11.062 2.586  -1.527 -0.230 H10 A1IT0 24 
A1IT0 H11 H11 H 0 1 N N N N N N 5.284  11.993 9.547  3.380  -0.548 1.026  H11 A1IT0 25 
A1IT0 H12 H12 H 0 1 N N N N N N 5.882  10.314 9.769  1.770  -1.244 1.327  H12 A1IT0 26 
A1IT0 H13 H13 H 0 1 N N N N N N 9.856  12.386 7.672  0.034  0.054  1.783  H13 A1IT0 27 
A1IT0 H14 H14 H 0 1 N N N N N N 11.230 13.107 8.578  -1.704 -0.333 1.801  H14 A1IT0 28 
A1IT0 H15 H15 H 0 1 N N N N N N 11.737 9.847  10.041 0.986  -3.341 0.035  H15 A1IT0 29 
# 
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 
A1IT0 C4 C3  SING N N 1  
A1IT0 C4 C5  SING N N 2  
A1IT0 C3 C2  SING N N 3  
A1IT0 C5 C6  SING N N 4  
A1IT0 N1 C2  SING N N 5  
A1IT0 N1 S1  SING N N 6  
A1IT0 C2 C8  SING N N 7  
A1IT0 C2 C7  SING N N 8  
A1IT0 C8 O3  DOUB N N 9  
A1IT0 C8 O4  SING N N 10 
A1IT0 C1 S1  SING N N 11 
A1IT0 C6 C7  SING N N 12 
A1IT0 S1 O1  DOUB N N 13 
A1IT0 S1 O2  DOUB N N 14 
A1IT0 N1 H1  SING N N 15 
A1IT0 C4 H2  SING N N 16 
A1IT0 C4 H3  SING N N 17 
A1IT0 C5 H4  SING N N 18 
A1IT0 C5 H5  SING N N 19 
A1IT0 C6 H6  SING N N 20 
A1IT0 C6 H7  SING N N 21 
A1IT0 C7 H8  SING N N 22 
A1IT0 C7 H9  SING N N 23 
A1IT0 C1 H10 SING N N 24 
A1IT0 C1 H11 SING N N 25 
A1IT0 C1 H12 SING N N 26 
A1IT0 C3 H13 SING N N 27 
A1IT0 C3 H14 SING N N 28 
A1IT0 O4 H15 SING N N 29 
# 
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 
A1IT0 InChI            InChI                1.06  "InChI=1S/C8H15NO4S/c1-14(12,13)9-8(7(10)11)5-3-2-4-6-8/h9H,2-6H2,1H3,(H,10,11)" 
A1IT0 InChIKey         InChI                1.06  RCNDFOGWOOSJJO-UHFFFAOYSA-N                                                      
A1IT0 SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)NC1(CCCCC1)C(O)=O"                                                  
A1IT0 SMILES           CACTVS               3.385 "C[S](=O)(=O)NC1(CCCCC1)C(O)=O"                                                  
A1IT0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NC1(CCCCC1)C(=O)O"                                                    
A1IT0 SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NC1(CCCCC1)C(=O)O"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IT0 
_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        "1-(methylsulfonylamino)cyclohexane-1-carboxylic 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 
A1IT0 "Create component" 2024-11-12 PDBE 
A1IT0 "Initial release"  2025-11-19 RCSB 
# 
