data_A1EHN
# 
_chem_comp.id                                    A1EHN 
_chem_comp.name                                  "(6~{R})-5,5-dimethyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-11 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        247.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHN 
_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        9KXB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EHN C1  C1  C 0 1 N N N N N N 11.833 3.059  9.552  1.718  2.251  0.420  C1  A1EHN 1  
A1EHN C10 C2  C 0 1 Y N N N N N 10.299 0.366  14.540 -2.176 -2.113 0.080  C10 A1EHN 2  
A1EHN C11 C3  C 0 1 Y N N N N N 10.899 1.003  13.453 -1.115 -1.246 -0.019 C11 A1EHN 3  
A1EHN C13 C4  C 0 1 N N R N N N 12.061 3.025  12.081 1.420  -0.228 0.523  C13 A1EHN 4  
A1EHN C14 C5  C 0 1 N N N N N N 13.116 4.131  12.021 2.910  -0.408 0.387  C14 A1EHN 5  
A1EHN C17 C6  C 0 1 Y N N N N N 10.362 0.791  12.185 -1.418 0.125  -0.006 C17 A1EHN 6  
A1EHN C2  C7  C 0 1 N N N N N N 12.011 2.160  10.785 1.001  1.053  -0.206 C2  A1EHN 7  
A1EHN C3  C8  C 0 1 N N N N N N 13.319 1.374  10.619 1.385  0.946  -1.683 C3  A1EHN 8  
A1EHN C4  C9  C 0 1 Y N N N N N 10.793 1.230  10.885 -0.488 1.244  -0.089 C4  A1EHN 9  
A1EHN C5  C10 C 0 1 Y N N N N N 9.947  0.675  9.991  -1.245 2.342  -0.038 C5  A1EHN 10 
A1EHN C7  C11 C 0 1 Y N N N N N 9.246  -0.034 11.997 -2.718 0.641  0.098  C7  A1EHN 11 
A1EHN C8  C12 C 0 1 Y N N N N N 8.651  -0.667 13.082 -3.778 -0.260 0.196  C8  A1EHN 12 
A1EHN C9  C13 C 0 1 Y N N N N N 9.192  -0.455 14.346 -3.474 -1.613 0.180  C9  A1EHN 13 
A1EHN N6  N1  N 0 1 Y N N N N N 9.000  -0.094 10.640 -2.580 1.996  0.073  N6  A1EHN 14 
A1EHN O15 O1  O 0 1 N N N N N N 14.273 3.840  12.430 3.412  -1.080 -0.661 O15 A1EHN 15 
A1EHN O16 O2  O 0 1 N N N N N N 12.753 5.256  11.596 3.653  0.053  1.221  O16 A1EHN 16 
A1EHN S12 S1  S 0 1 N N N N N N 12.310 2.050  13.610 0.579  -1.687 -0.163 S12 A1EHN 17 
A1EHN H1A H1  H 0 1 N N N N N N 10.900 3.634  9.648  2.796  2.118  0.330  H1A A1EHN 18 
A1EHN H1C H2  H 0 1 N N N N N N 12.684 3.752  9.478  1.421  3.163  -0.098 H1C A1EHN 19 
A1EHN H1B H3  H 0 1 N N N N N N 11.788 2.435  8.647  1.447  2.327  1.473  H1B A1EHN 20 
A1EHN H10 H4  H 0 1 N N N N N N 10.695 0.510  15.534 -2.006 -3.179 0.077  H10 A1EHN 21 
A1EHN H13 H5  H 0 1 N N N N N N 11.076 3.500  12.204 1.167  -0.136 1.580  H13 A1EHN 22 
A1EHN H3A H6  H 0 1 N N N N N N 13.469 0.722  11.492 2.470  0.909  -1.775 H3A A1EHN 23 
A1EHN H3B H7  H 0 1 N N N N N N 13.265 0.760  9.708  0.953  0.038  -2.105 H3B A1EHN 24 
A1EHN H3C H8  H 0 1 N N N N N N 14.161 2.077  10.538 1.003  1.814  -2.221 H3C A1EHN 25 
A1EHN H5  H9  H 0 1 N N N N N N 10.003 0.812  8.921  -0.869 3.353  -0.076 H5  A1EHN 26 
A1EHN H8  H10 H 0 1 N N N N N N 7.791  -1.307 12.947 -4.799 0.084  0.279  H8  A1EHN 27 
A1EHN H9  H11 H 0 1 N N N N N N 8.741  -0.940 15.199 -4.288 -2.319 0.257  H9  A1EHN 28 
A1EHN H6  H12 H 0 1 N N N N N N 8.262  -0.607 10.201 -3.314 2.629  0.126  H6  A1EHN 29 
A1EHN H1  H13 H 0 1 N N N N N N 14.833 4.605  12.368 4.373  -1.170 -0.706 H1  A1EHN 30 
# 
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 
A1EHN C1  C2  SING N N 1  
A1EHN C2  C3  SING N N 2  
A1EHN C2  C4  SING N N 3  
A1EHN C4  C5  DOUB Y N 4  
A1EHN C5  N6  SING Y N 5  
A1EHN N6  C7  SING Y N 6  
A1EHN C7  C8  SING Y N 7  
A1EHN C8  C9  DOUB Y N 8  
A1EHN C9  C10 SING Y N 9  
A1EHN C10 C11 DOUB Y N 10 
A1EHN C11 S12 SING N N 11 
A1EHN S12 C13 SING N N 12 
A1EHN C13 C14 SING N N 13 
A1EHN C14 O15 SING N N 14 
A1EHN C14 O16 DOUB N N 15 
A1EHN C11 C17 SING Y N 16 
A1EHN C13 C2  SING N N 17 
A1EHN C17 C4  SING Y N 18 
A1EHN C17 C7  DOUB Y N 19 
A1EHN C1  H1A SING N N 20 
A1EHN C1  H1C SING N N 21 
A1EHN C1  H1B SING N N 22 
A1EHN C10 H10 SING N N 23 
A1EHN C13 H13 SING N N 24 
A1EHN C3  H3A SING N N 25 
A1EHN C3  H3B SING N N 26 
A1EHN C3  H3C SING N N 27 
A1EHN C5  H5  SING N N 28 
A1EHN C8  H8  SING N N 29 
A1EHN C9  H9  SING N N 30 
A1EHN N6  H6  SING N N 31 
A1EHN O15 H1  SING N N 32 
# 
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 
A1EHN InChI            InChI                1.06  "InChI=1S/C13H13NO2S/c1-13(2)7-6-14-8-4-3-5-9(10(7)8)17-11(13)12(15)16/h3-6,11,14H,1-2H3,(H,15,16)/t11-/m0/s1" 
A1EHN InChIKey         InChI                1.06  PAGACRNFPGTTHG-NSHDSACASA-N                                                                                    
A1EHN SMILES_CANONICAL CACTVS               3.385 "CC1(C)[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O"                                                                       
A1EHN SMILES           CACTVS               3.385 "CC1(C)[CH](Sc2cccc3[nH]cc1c23)C(O)=O"                                                                         
A1EHN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(c2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O)C"                                                                        
A1EHN SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(c2c[nH]c3c2c(ccc3)SC1C(=O)O)C"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EHN 
_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        "(6~{R})-5,5-dimethyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-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 
A1EHN "Create component" 2024-12-11 PDBC 
A1EHN "Initial release"  2025-07-23 RCSB 
A1EHN "Modify synonyms"  2025-08-22 PDBC 
# 
