data_A1I9A
# 
_chem_comp.id                                    A1I9A 
_chem_comp.name                                  "2-[(3-carboxy-4-nitro-phenyl)disulfanyl]ethyl-trimethyl-azanium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N2 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2025-04-01 
_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                        317.404 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I9A 
_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        9QPU 
_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 
A1I9A C3   C1  C 0  1 N N N N N N 20.669 43.686 41.658 5.648  0.022  1.925  C3   A1I9A 1  
A1I9A C4   C2  C 0  1 N N N N N N 18.810 45.431 41.843 3.679  1.389  1.821  C4   A1I9A 2  
A1I9A C5   C3  C 0  1 N N N N N N 20.207 45.289 39.794 5.423  1.672  0.198  C5   A1I9A 3  
A1I9A C2   C4  C 0  1 N N N N N N 18.552 43.426 40.321 4.057  -0.300 0.159  C2   A1I9A 4  
A1I9A C1   C5  C 0  1 N N N N N N 19.060 42.732 39.048 3.071  0.402  -0.778 C1   A1I9A 5  
A1I9A C10  C6  C 0  1 Y N N N N N 16.264 40.873 39.897 -1.462 -1.258 0.293  C10  A1I9A 6  
A1I9A C11  C7  C 0  1 Y N N N N N 15.996 39.807 40.751 -2.613 -0.471 0.334  C11  A1I9A 7  
A1I9A C12  C8  C 0  1 N N N N N N 16.964 38.520 40.763 -3.757 -0.875 1.177  C12  A1I9A 8  
A1I9A C15  C9  C 0  1 Y N N N N N 14.857 39.899 41.553 -2.679 0.700  -0.423 C15  A1I9A 9  
A1I9A C16  C10 C 0  1 Y N N N N N 14.013 41.028 41.512 -1.609 1.076  -1.209 C16  A1I9A 10 
A1I9A C17  C11 C 0  1 Y N N N N N 14.303 42.069 40.657 -0.468 0.297  -1.250 C17  A1I9A 11 
A1I9A C09  C12 C 0  1 Y N N N N N 15.429 41.987 39.841 -0.391 -0.872 -0.499 C09  A1I9A 12 
A1I9A N1   N1  N 1  1 N N N N N N 19.545 44.444 40.914 4.701  0.696  1.026  N1   A1I9A 13 
A1I9A N18  N2  N 1  1 N N N N N N 14.457 38.837 42.527 -3.898 1.539  -0.383 N18  A1I9A 14 
A1I9A O13  O1  O 0  1 N N N N N N 17.998 38.649 41.430 -4.307 -2.096 1.026  O13  A1I9A 15 
A1I9A O14  O2  O 0  1 N N N N N N 16.536 37.564 40.095 -4.203 -0.107 2.005  O14  A1I9A 16 
A1I9A O19  O3  O -1 1 N N N N N N 15.119 37.841 42.663 -3.913 2.619  -0.945 O19  A1I9A 17 
A1I9A O20  O4  O 0  1 N N N N N N 13.455 39.046 43.183 -4.887 1.148  0.211  O20  A1I9A 18 
A1I9A SD   S1  S 0  1 N N N N N N 17.701 42.898 37.780 2.275  -0.827 -1.848 SD   A1I9A 19 
A1I9A S08  S2  S 0  1 N N N N N N 15.824 43.267 38.748 1.069  -1.857 -0.550 S08  A1I9A 20 
A1I9A H33  H1  H 0  1 N N N N N N 21.168 42.994 40.963 5.112  -0.702 2.539  H33  A1I9A 21 
A1I9A H31  H2  H 0  1 N N N N N N 21.403 44.408 42.046 6.406  -0.492 1.336  H31  A1I9A 22 
A1I9A H32  H3  H 0  1 N N N N N N 20.236 43.117 42.494 6.126  0.761  2.569  H32  A1I9A 23 
A1I9A H43  H4  H 0  1 N N N N N N 18.021 45.949 41.278 2.977  1.888  1.153  H43  A1I9A 24 
A1I9A H42  H5  H 0  1 N N N N N N 18.359 44.879 42.681 3.143  0.664  2.435  H42  A1I9A 25 
A1I9A H41  H6  H 0  1 N N N N N N 19.526 46.169 42.233 4.157  2.127  2.464  H41  A1I9A 26 
A1I9A H53  H7  H 0  1 N N N N N N 19.431 45.842 39.244 5.901  2.410  0.841  H53  A1I9A 27 
A1I9A H52  H8  H 0  1 N N N N N N 20.916 46.000 40.242 6.182  1.158  -0.392 H52  A1I9A 28 
A1I9A H51  H9  H 0  1 N N N N N N 20.743 44.624 39.101 4.721  2.171  -0.469 H51  A1I9A 29 
A1I9A H22  H10 H 0  1 N N N N N N 18.352 42.655 41.080 3.521  -1.024 0.773  H22  A1I9A 30 
A1I9A H21  H11 H 0  1 N N N N N N 17.618 43.954 40.079 4.816  -0.814 -0.431 H21  A1I9A 31 
A1I9A H11  H12 H 0  1 N N N N N N 19.978 43.221 38.689 2.312  0.916  -0.188 H11  A1I9A 32 
A1I9A H12  H13 H 0  1 N N N N N N 19.265 41.670 39.249 3.607  1.126  -1.392 H12  A1I9A 33 
A1I9A H101 H14 H 0  0 N N N N N N 17.138 40.836 39.264 -1.403 -2.163 0.880  H101 A1I9A 34 
A1I9A H161 H15 H 0  0 N N N N N N 13.142 41.077 42.149 -1.662 1.982  -1.794 H161 A1I9A 35 
A1I9A H171 H16 H 0  0 N N N N N N 13.664 42.939 40.620 0.366  0.596  -1.867 H171 A1I9A 36 
A1I9A H1   H17 H 0  1 N N N N N N 18.507 37.848 41.383 -5.054 -2.315 1.600  H1   A1I9A 37 
# 
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 
A1I9A N1  C3   SING N N 1  
A1I9A C4  N1   SING N N 2  
A1I9A C5  N1   SING N N 3  
A1I9A C2  N1   SING N N 4  
A1I9A C1  C2   SING N N 5  
A1I9A SD  C1   SING N N 6  
A1I9A S08 SD   SING N N 7  
A1I9A C09 S08  SING N N 8  
A1I9A C10 C09  DOUB Y N 9  
A1I9A C11 C10  SING Y N 10 
A1I9A O13 C12  SING N N 11 
A1I9A O14 C12  DOUB N N 12 
A1I9A C12 C11  SING N N 13 
A1I9A C15 C11  DOUB Y N 14 
A1I9A C17 C16  DOUB Y N 15 
A1I9A C16 C15  SING Y N 16 
A1I9A N18 C15  SING N N 17 
A1I9A O19 N18  SING N N 18 
A1I9A O20 N18  DOUB N N 19 
A1I9A C09 C17  SING Y N 20 
A1I9A C3  H33  SING N N 21 
A1I9A C3  H31  SING N N 22 
A1I9A C3  H32  SING N N 23 
A1I9A C4  H43  SING N N 24 
A1I9A C4  H42  SING N N 25 
A1I9A C4  H41  SING N N 26 
A1I9A C5  H53  SING N N 27 
A1I9A C5  H52  SING N N 28 
A1I9A C5  H51  SING N N 29 
A1I9A C2  H22  SING N N 30 
A1I9A C2  H21  SING N N 31 
A1I9A C1  H11  SING N N 32 
A1I9A C1  H12  SING N N 33 
A1I9A C10 H101 SING N N 34 
A1I9A C16 H161 SING N N 35 
A1I9A C17 H171 SING N N 36 
A1I9A O13 H1   SING N N 37 
# 
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 
A1I9A InChI            InChI                1.06  "InChI=1S/C12H16N2O4S2/c1-14(2,3)6-7-19-20-9-4-5-11(13(17)18)10(8-9)12(15)16/h4-5,8H,6-7H2,1-3H3/p+1" 
A1I9A InChIKey         InChI                1.06  HRJGWYMNBPLENY-UHFFFAOYSA-O                                                                           
A1I9A SMILES_CANONICAL CACTVS               3.385 "C[N+](C)(C)CCSSc1ccc(c(c1)C(O)=O)[N+]([O-])=O"                                                       
A1I9A SMILES           CACTVS               3.385 "C[N+](C)(C)CCSSc1ccc(c(c1)C(O)=O)[N+]([O-])=O"                                                       
A1I9A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[N+](C)(C)CCSSc1ccc(c(c1)C(=O)O)[N+](=O)[O-]"                                                       
A1I9A SMILES           "OpenEye OEToolkits" 2.0.7 "C[N+](C)(C)CCSSc1ccc(c(c1)C(=O)O)[N+](=O)[O-]"                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1I9A 
_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-carboxy-4-nitro-phenyl)disulfanyl]ethyl-trimethyl-azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I9A "Create component" 2025-04-01 PDBE 
A1I9A "Initial release"  2025-11-19 RCSB 
# 
