data_A1EHM
# 
_chem_comp.id                                    A1EHM 
_chem_comp.name                                  "(6~{R})-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraene-6-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-Demethylchuangxinmycin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-11 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        219.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHM 
_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        9KWW 
_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 
A1EHM C4   C1  C 0 1 N N R N N N 12.536 2.846  11.669 -1.619 0.132  -0.350 C4   A1EHM 1  
A1EHM C6   C2  C 0 1 Y N N N N N 10.995 1.118  13.166 0.822  -1.119 0.151  C6   A1EHM 2  
A1EHM C7   C3  C 0 1 Y N N N N N 10.407 0.913  11.916 1.245  0.217  0.054  C7   A1EHM 3  
A1EHM C8   C4  C 0 1 Y N N N N N 9.203  0.211  11.817 2.575  0.581  -0.126 C8   A1EHM 4  
A1EHM C10  C5  C 0 1 Y N N N N N 9.837  0.834  9.776  1.301  2.448  -0.029 C10  A1EHM 5  
A1EHM C11  C6  C 0 1 Y N N N N N 10.805 1.304  10.616 0.440  1.446  0.110  C11  A1EHM 6  
A1EHM C12  C7  C 0 1 N N N N N N 12.107 2.034  10.448 -1.054 1.402  0.293  C12  A1EHM 7  
A1EHM C13  C8  C 0 1 Y N N N N N 8.574  -0.301 12.943 3.508  -0.449 -0.214 C13  A1EHM 8  
A1EHM C14  C9  C 0 1 Y N N N N N 9.168  -0.096 14.179 3.098  -1.765 -0.122 C14  A1EHM 9  
A1EHM C15  C10 C 0 1 Y N N N N N 10.363 0.602  14.296 1.760  -2.116 0.060  C15  A1EHM 10 
A1EHM C2   C11 C 0 1 N N N N N N 13.969 3.345  11.502 -3.114 0.109  -0.160 C2   A1EHM 11 
A1EHM O1   O1  O 0 1 N N N N N N 14.750 3.217  12.463 -3.605 0.602  0.828  O1   A1EHM 12 
A1EHM N9   N1  N 0 1 Y N N N N N 8.871  0.175  10.489 2.583  1.956  -0.170 N9   A1EHM 13 
A1EHM O3   O2  O 0 1 N N N N N N 14.261 3.856  10.397 -3.900 -0.457 -1.089 O3   A1EHM 14 
A1EHM S5   S1  S 0 1 N N N N N N 12.483 2.039  13.308 -0.905 -1.367 0.389  S5   A1EHM 15 
A1EHM H4   H1  H 0 1 N N N N N N 11.873 3.719  11.755 -1.396 0.143  -1.417 H4   A1EHM 16 
A1EHM H10  H2  H 0 1 N N N N N N 9.833  0.963  8.704  1.037  3.495  -0.030 H10  A1EHM 17 
A1EHM H12A H3  H 0 0 N N N N N N 12.892 1.293  10.234 -1.502 2.276  -0.178 H12A A1EHM 18 
A1EHM H12B H4  H 0 0 N N N N N N 12.009 2.721  9.595  -1.289 1.405  1.357  H12B A1EHM 19 
A1EHM H13  H5  H 0 1 N N N N N N 7.645  -0.845 12.859 4.554  -0.219 -0.354 H13  A1EHM 20 
A1EHM H14  H6  H 0 1 N N N N N N 8.693  -0.486 15.067 3.837  -2.548 -0.194 H14  A1EHM 21 
A1EHM H15  H7  H 0 1 N N N N N N 10.806 0.746  15.270 1.468  -3.153 0.128  H15  A1EHM 22 
A1EHM H9   H8  H 0 1 N N N N N N 8.058  -0.261 10.103 3.377  2.502  -0.283 H9   A1EHM 23 
A1EHM H1   H9  H 0 1 N N N N N N 15.170 4.131  10.405 -4.852 -0.447 -0.924 H1   A1EHM 24 
# 
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 
A1EHM O1  C2   DOUB N N 1  
A1EHM C2  O3   SING N N 2  
A1EHM C2  C4   SING N N 3  
A1EHM C4  S5   SING N N 4  
A1EHM S5  C6   SING N N 5  
A1EHM C6  C7   DOUB Y N 6  
A1EHM C7  C8   SING Y N 7  
A1EHM C8  N9   SING Y N 8  
A1EHM N9  C10  SING Y N 9  
A1EHM C10 C11  DOUB Y N 10 
A1EHM C11 C12  SING N N 11 
A1EHM C8  C13  DOUB Y N 12 
A1EHM C13 C14  SING Y N 13 
A1EHM C14 C15  DOUB Y N 14 
A1EHM C12 C4   SING N N 15 
A1EHM C15 C6   SING Y N 16 
A1EHM C11 C7   SING Y N 17 
A1EHM C4  H4   SING N N 18 
A1EHM C10 H10  SING N N 19 
A1EHM C12 H12A SING N N 20 
A1EHM C12 H12B SING N N 21 
A1EHM C13 H13  SING N N 22 
A1EHM C14 H14  SING N N 23 
A1EHM C15 H15  SING N N 24 
A1EHM N9  H9   SING N N 25 
A1EHM O3  H1   SING N N 26 
# 
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 
A1EHM InChI            InChI                1.06  "InChI=1S/C11H9NO2S/c13-11(14)9-4-6-5-12-7-2-1-3-8(15-9)10(6)7/h1-3,5,9,12H,4H2,(H,13,14)/t9-/m1/s1" 
A1EHM InChIKey         InChI                1.06  IBFALAJQGUDUBZ-SECBINFHSA-N                                                                          
A1EHM SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H]1Cc2c[nH]c3cccc(S1)c23"                                                                  
A1EHM SMILES           CACTVS               3.385 "OC(=O)[CH]1Cc2c[nH]c3cccc(S1)c23"                                                                   
A1EHM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c3c(c1)S[C@H](Cc3c[nH]2)C(=O)O"                                                                
A1EHM SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c3c(c1)SC(Cc3c[nH]2)C(=O)O"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1EHM 
_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})-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraene-6-carboxylic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EHM 
_pdbx_chem_comp_synonyms.name         3-Demethylchuangxinmycin 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EHM "Create component" 2024-12-11 PDBC 
A1EHM "Initial release"  2025-07-23 RCSB 
# 
