data_A1IMM
# 
_chem_comp.id                                    A1IMM 
_chem_comp.name                                  "1-[2-(6-chloranyl-3-oxidanylidene-1,4-benzothiazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 Cl N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamido]cyclohexane-1-carboxylic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-23 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        382.862 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IMM 
_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        9GK6 
_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 
A1IMM N1  N1  N  0 1 N N N N N N 28.201 49.432 16.301 1.286  1.264  0.452  N1  A1IMM 1  
A1IMM C4  C1  C  0 1 N N N N N N 22.025 51.981 15.484 -5.319 1.570  0.372  C4  A1IMM 2  
A1IMM C5  C2  C  0 1 N N N N N N 23.475 52.159 15.069 -4.986 0.502  1.416  C5  A1IMM 3  
A1IMM C6  C3  C  0 1 N N N N N N 24.277 52.783 16.207 -4.487 -0.761 0.712  C6  A1IMM 4  
A1IMM C7  C4  C  0 1 N N N N N N 26.290 50.639 17.218 -0.988 0.430  0.304  C7  A1IMM 5  
A1IMM C8  C5  C  0 1 N N N N N N 26.923 49.275 16.990 0.085  0.947  1.228  C8  A1IMM 6  
A1IMM C10 C6  C  0 1 N N N N N N 30.606 49.888 16.373 2.569  2.985  -0.825 C10 A1IMM 7  
A1IMM C13 C7  C  0 1 Y N N N N N 28.175 49.722 12.110 4.044  -1.832 -0.044 C13 A1IMM 8  
A1IMM C15 C8  C  0 1 Y N N N N N 27.057 49.922 14.222 1.810  -1.081 0.411  C15 A1IMM 9  
A1IMM CL  CL1 CL 0 0 N N N N N N 25.567 50.391 12.038 2.198  -3.757 0.413  CL  A1IMM 10 
A1IMM C14 C9  C  0 1 Y N N N N N 27.056 50.002 12.848 2.719  -2.109 0.249  C14 A1IMM 11 
A1IMM C12 C10 C  0 1 Y N N N N N 29.336 49.350 12.762 4.461  -0.521 -0.177 C12 A1IMM 12 
A1IMM C16 C11 C  0 1 Y N N N N N 28.211 49.562 14.896 2.217  0.242  0.280  C16 A1IMM 13 
A1IMM C11 C12 C  0 1 Y N N N N N 29.360 49.276 14.157 3.553  0.513  -0.018 C11 A1IMM 14 
A1IMM S   S1  S  0 1 N N N N N N 30.835 48.798 14.962 4.077  2.189  -0.194 S   A1IMM 15 
A1IMM C9  C13 C  0 1 N N N N N N 29.314 49.590 17.079 1.388  2.500  -0.030 C9  A1IMM 16 
A1IMM O3  O1  O  0 1 N N N N N N 29.280 49.450 18.296 0.483  3.278  0.186  O3  A1IMM 17 
A1IMM O2  O2  O  0 1 N N N N N N 26.974 51.650 17.333 -0.770 0.334  -0.885 O2  A1IMM 18 
A1IMM N   N2  N  0 1 N N N N N N 24.950 50.659 17.221 -2.189 0.073  0.800  N   A1IMM 19 
A1IMM C1  C14 C  0 1 N N N N N N 24.236 51.900 17.469 -3.232 -0.431 -0.098 C1  A1IMM 20 
A1IMM C   C15 C  0 1 N N N N N N 24.875 52.662 18.636 -2.740 -1.675 -0.791 C   A1IMM 21 
A1IMM O1  O3  O  0 1 N N N N N N 25.081 53.872 18.600 -3.510 -2.572 -1.041 O1  A1IMM 22 
A1IMM O   O4  O  0 1 N N N N N N 25.119 51.896 19.663 -1.446 -1.787 -1.131 O   A1IMM 23 
A1IMM C3  C16 C  0 1 N N N N N N 21.929 51.078 16.720 -4.064 1.900  -0.438 C3  A1IMM 24 
A1IMM C2  C17 C  0 1 N N N N N N 22.775 51.630 17.872 -3.565 0.637  -1.142 C2  A1IMM 25 
A1IMM H1  H1  H  0 1 N N N N N N 21.592 52.964 15.719 -6.095 1.195  -0.296 H1  A1IMM 26 
A1IMM H2  H2  H  0 1 N N N N N N 21.465 51.522 14.656 -5.675 2.470  0.874  H2  A1IMM 27 
A1IMM H3  H3  H  0 1 N N N N N N 23.904 51.178 14.818 -4.211 0.877  2.084  H3  A1IMM 28 
A1IMM H4  H4  H  0 1 N N N N N N 23.523 52.816 14.188 -5.880 0.267  1.994  H4  A1IMM 29 
A1IMM H5  H5  H  0 1 N N N N N N 25.322 52.901 15.886 -4.249 -1.522 1.456  H5  A1IMM 30 
A1IMM H6  H6  H  0 1 N N N N N N 23.853 53.769 16.446 -5.262 -1.136 0.044  H6  A1IMM 31 
A1IMM H7  H7  H  0 1 N N N N N N 26.250 48.658 16.376 0.322  0.187  1.972  H7  A1IMM 32 
A1IMM H8  H8  H  0 1 N N N N N N 27.089 48.783 17.960 -0.271 1.847  1.729  H8  A1IMM 33 
A1IMM H9  H9  H  0 1 N N N N N N 31.441 49.747 17.076 2.655  4.067  -0.729 H9  A1IMM 34 
A1IMM H10 H10 H  0 1 N N N N N N 30.593 50.931 16.024 2.436  2.721  -1.874 H10 A1IMM 35 
A1IMM H11 H11 H  0 1 N N N N N N 28.151 49.791 11.032 4.750  -2.640 -0.168 H11 A1IMM 36 
A1IMM H12 H12 H  0 1 N N N N N N 26.156 50.141 14.775 0.779  -1.307 0.640  H12 A1IMM 37 
A1IMM H13 H13 H  0 1 N N N N N N 30.224 49.117 12.193 5.494  -0.303 -0.405 H13 A1IMM 38 
A1IMM H14 H14 H  0 1 N N N N N N 24.439 49.816 17.052 -2.364 0.149  1.751  H14 A1IMM 39 
A1IMM H15 H15 H  0 1 N N N N N N 25.478 52.419 20.370 -1.177 -2.604 -1.574 H15 A1IMM 40 
A1IMM H16 H16 H  0 1 N N N N N N 20.879 51.019 17.041 -4.302 2.661  -1.182 H16 A1IMM 41 
A1IMM H17 H17 H  0 1 N N N N N N 22.290 50.072 16.459 -3.289 2.275  0.230  H17 A1IMM 42 
A1IMM H18 H18 H  0 1 N N N N N N 22.326 52.573 18.216 -2.671 0.872  -1.719 H18 A1IMM 43 
A1IMM H19 H19 H  0 1 N N N N N N 22.767 50.899 18.694 -4.340 0.262  -1.810 H19 A1IMM 44 
# 
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 
A1IMM CL  C14 SING N N 1  
A1IMM C13 C12 DOUB Y N 2  
A1IMM C13 C14 SING Y N 3  
A1IMM C12 C11 SING Y N 4  
A1IMM C14 C15 DOUB Y N 5  
A1IMM C11 C16 DOUB Y N 6  
A1IMM C11 S   SING N N 7  
A1IMM C15 C16 SING Y N 8  
A1IMM C16 N1  SING N N 9  
A1IMM S   C10 SING N N 10 
A1IMM C5  C4  SING N N 11 
A1IMM C5  C6  SING N N 12 
A1IMM C4  C3  SING N N 13 
A1IMM C6  C1  SING N N 14 
A1IMM N1  C8  SING N N 15 
A1IMM N1  C9  SING N N 16 
A1IMM C10 C9  SING N N 17 
A1IMM C3  C2  SING N N 18 
A1IMM C8  C7  SING N N 19 
A1IMM C9  O3  DOUB N N 20 
A1IMM C7  N   SING N N 21 
A1IMM C7  O2  DOUB N N 22 
A1IMM N   C1  SING N N 23 
A1IMM C1  C2  SING N N 24 
A1IMM C1  C   SING N N 25 
A1IMM O1  C   DOUB N N 26 
A1IMM C   O   SING N N 27 
A1IMM C4  H1  SING N N 28 
A1IMM C4  H2  SING N N 29 
A1IMM C5  H3  SING N N 30 
A1IMM C5  H4  SING N N 31 
A1IMM C6  H5  SING N N 32 
A1IMM C6  H6  SING N N 33 
A1IMM C8  H7  SING N N 34 
A1IMM C8  H8  SING N N 35 
A1IMM C10 H9  SING N N 36 
A1IMM C10 H10 SING N N 37 
A1IMM C13 H11 SING N N 38 
A1IMM C15 H12 SING N N 39 
A1IMM C12 H13 SING N N 40 
A1IMM N   H14 SING N N 41 
A1IMM O   H15 SING N N 42 
A1IMM C3  H16 SING N N 43 
A1IMM C3  H17 SING N N 44 
A1IMM C2  H18 SING N N 45 
A1IMM C2  H19 SING N N 46 
# 
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 
A1IMM InChI            InChI                1.06  "InChI=1S/C17H19ClN2O4S/c18-11-4-5-13-12(8-11)20(15(22)10-25-13)9-14(21)19-17(16(23)24)6-2-1-3-7-17/h4-5,8H,1-3,6-7,9-10H2,(H,19,21)(H,23,24)" 
A1IMM InChIKey         InChI                1.06  FFGKCXHDBIGKHA-UHFFFAOYSA-N                                                                                                                    
A1IMM SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)CSc3ccc(Cl)cc23"                                                                                                
A1IMM SMILES           CACTVS               3.385 "OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)CSc3ccc(Cl)cc23"                                                                                                
A1IMM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)N(C(=O)CS2)CC(=O)NC3(CCCCC3)C(=O)O"                                                                                              
A1IMM SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)N(C(=O)CS2)CC(=O)NC3(CCCCC3)C(=O)O"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IMM 
_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-[2-(6-chloranyl-3-oxidanylidene-1,4-benzothiazin-4-yl)ethanoylamino]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 
A1IMM "Create component" 2024-08-23 PDBE 
A1IMM "Initial release"  2025-01-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IMM 
_pdbx_chem_comp_synonyms.name         "1-[2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamido]cyclohexane-1-carboxylic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
