data_A1IMK
# 
_chem_comp.id                                    A1IMK 
_chem_comp.name                                  "1-[2-(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 H20 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[2-(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                        348.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IMK 
_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        9GJN 
_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 
A1IMK N1  N1  N 0 1 N N N N N N -6.220  18.022 -58.823 -1.595 -0.738 0.442  N1  A1IMK 1  
A1IMK C4  C1  C 0 1 N N N N N N -7.252  16.553 -65.322 4.924  -1.830 0.230  C4  A1IMK 2  
A1IMK C5  C2  C 0 1 N N N N N N -7.682  16.148 -63.923 4.731  -0.818 1.360  C5  A1IMK 3  
A1IMK C6  C3  C 0 1 N N N N N N -6.552  15.427 -63.196 4.383  0.549  0.766  C6  A1IMK 4  
A1IMK C7  C4  C 0 1 N N N N N N -5.407  17.235 -60.874 0.763  -0.175 0.323  C7  A1IMK 5  
A1IMK C8  C5  C 0 1 N N N N N N -5.523  18.487 -60.016 -0.358 -0.632 1.221  C8  A1IMK 6  
A1IMK C10 C6  C 0 1 N N N N N N -6.122  16.996 -56.586 -3.083 -2.183 -0.950 C10 A1IMK 7  
A1IMK C13 C7  C 0 1 Y N N N N N -10.398 17.502 -58.933 -3.974 2.688  0.265  C13 A1IMK 8  
A1IMK C15 C8  C 0 1 Y N N N N N -8.348  18.042 -60.045 -1.841 1.647  0.611  C15 A1IMK 9  
A1IMK O3  O1  O 0 1 N N N N N N -4.239  17.943 -57.687 -1.043 -2.806 0.005  O3  A1IMK 10 
A1IMK C9  C9  C 0 1 N N N N N N -5.443  17.694 -57.735 -1.849 -1.910 -0.134 C9  A1IMK 11 
A1IMK S   S1  S 0 1 N N N N N N -7.611  17.805 -56.101 -4.480 -1.269 -0.231 S   A1IMK 12 
A1IMK C11 C10 C 0 1 Y N N N N N -8.366  17.682 -57.674 -3.762 0.308  0.083  C11 A1IMK 13 
A1IMK C16 C11 C 0 1 Y N N N N N -7.646  17.938 -58.845 -2.401 0.396  0.376  C16 A1IMK 14 
A1IMK C14 C12 C 0 1 Y N N N N N -9.715  17.822 -60.082 -2.625 2.782  0.555  C14 A1IMK 15 
A1IMK C12 C13 C 0 1 Y N N N N N -9.736  17.441 -57.723 -4.542 1.452  0.028  C12 A1IMK 16 
A1IMK O2  O2  O 0 1 N N N N N N -5.320  16.131 -60.342 0.550  0.042  -0.851 O2  A1IMK 17 
A1IMK N   N2  N 0 1 N N N N N N -5.418  17.384 -62.208 2.002  -0.006 0.826  N   A1IMK 18 
A1IMK C1  C14 C 0 1 N N N N N N -5.252  16.254 -63.134 3.092  0.439  -0.047 C1  A1IMK 19 
A1IMK C   C15 C 0 1 N N N N N N -4.116  15.315 -62.668 2.750  1.785  -0.631 C   A1IMK 20 
A1IMK O1  O3  O 0 1 N N N N N N -4.242  14.112 -62.609 3.621  2.599  -0.823 O1  A1IMK 21 
A1IMK O   O4  O 0 1 N N N N N N -3.008  15.920 -62.379 1.477  2.079  -0.940 O   A1IMK 22 
A1IMK C3  C16 C 0 1 N N N N N N -6.029  17.455 -65.261 3.633  -1.941 -0.583 C3  A1IMK 23 
A1IMK C2  C17 C 0 1 N N N N N N -4.869  16.762 -64.542 3.286  -0.574 -1.177 C2  A1IMK 24 
A1IMK H1  H1  H 0 1 N N N N N N -8.076  17.092 -65.812 5.735  -1.499 -0.419 H1  A1IMK 25 
A1IMK H2  H2  H 0 1 N N N N N N -7.008  15.650 -65.902 5.172  -2.804 0.653  H2  A1IMK 26 
A1IMK H3  H3  H 0 1 N N N N N N -7.959  17.049 -63.356 3.920  -1.148 2.009  H3  A1IMK 27 
A1IMK H4  H4  H 0 1 N N N N N N -8.551  15.478 -63.993 5.650  -0.739 1.939  H4  A1IMK 28 
A1IMK H5  H5  H 0 1 N N N N N N -6.879  15.210 -62.168 4.245  1.270  1.572  H5  A1IMK 29 
A1IMK H6  H6  H 0 1 N N N N N N -6.343  14.484 -63.721 5.194  0.880  0.117  H6  A1IMK 30 
A1IMK H7  H7  H 0 1 N N N N N N -4.528  18.882 -59.761 -0.496 0.089  2.026  H7  A1IMK 31 
A1IMK H8  H8  H 0 1 N N N N N N -6.105  19.265 -60.533 -0.111 -1.606 1.644  H8  A1IMK 32 
A1IMK H9  H9  H 0 1 N N N N N N -6.361  15.966 -56.889 -2.918 -1.850 -1.975 H9  A1IMK 33 
A1IMK H10 H10 H 0 1 N N N N N N -5.434  16.976 -55.728 -3.303 -3.250 -0.944 H10 A1IMK 34 
A1IMK H11 H11 H 0 1 N N N N N N -11.458 17.297 -58.977 -4.582 3.579  0.222  H11 A1IMK 35 
A1IMK H12 H12 H 0 1 N N N N N N -7.822  18.296 -60.953 -0.788 1.731  0.839  H12 A1IMK 36 
A1IMK H13 H13 H 0 1 N N N N N N -10.247 17.902 -61.018 -2.182 3.750  0.738  H13 A1IMK 37 
A1IMK H14 H14 H 0 1 N N N N N N -10.279 17.207 -56.819 -5.595 1.375  -0.198 H14 A1IMK 38 
A1IMK H15 H15 H 0 1 N N N N N N -5.544  18.301 -62.587 2.172  -0.179 1.765  H15 A1IMK 39 
A1IMK H16 H16 H 0 1 N N N N N N -2.353  15.279 -62.127 1.306  2.955  -1.312 H16 A1IMK 40 
A1IMK H17 H17 H 0 1 N N N N N N -5.717  17.708 -66.285 3.771  -2.662 -1.389 H17 A1IMK 41 
A1IMK H18 H18 H 0 1 N N N N N N -6.289  18.376 -64.719 2.822  -2.272 0.066  H18 A1IMK 42 
A1IMK H19 H19 H 0 1 N N N N N N -4.543  15.904 -65.148 2.366  -0.653 -1.756 H19 A1IMK 43 
A1IMK H20 H20 H 0 1 N N N N N N -4.039  17.478 -64.443 4.097  -0.243 -1.826 H20 A1IMK 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 
A1IMK C4  C3  SING N N 1  
A1IMK C4  C5  SING N N 2  
A1IMK C3  C2  SING N N 3  
A1IMK C2  C1  SING N N 4  
A1IMK C5  C6  SING N N 5  
A1IMK C6  C1  SING N N 6  
A1IMK C1  C   SING N N 7  
A1IMK C1  N   SING N N 8  
A1IMK C   O1  DOUB N N 9  
A1IMK C   O   SING N N 10 
A1IMK N   C7  SING N N 11 
A1IMK C7  O2  DOUB N N 12 
A1IMK C7  C8  SING N N 13 
A1IMK C14 C15 DOUB Y N 14 
A1IMK C14 C13 SING Y N 15 
A1IMK C15 C16 SING Y N 16 
A1IMK C8  N1  SING N N 17 
A1IMK C13 C12 DOUB Y N 18 
A1IMK C16 N1  SING N N 19 
A1IMK C16 C11 DOUB Y N 20 
A1IMK N1  C9  SING N N 21 
A1IMK C9  O3  DOUB N N 22 
A1IMK C9  C10 SING N N 23 
A1IMK C12 C11 SING Y N 24 
A1IMK C11 S   SING N N 25 
A1IMK C10 S   SING N N 26 
A1IMK C4  H1  SING N N 27 
A1IMK C4  H2  SING N N 28 
A1IMK C5  H3  SING N N 29 
A1IMK C5  H4  SING N N 30 
A1IMK C6  H5  SING N N 31 
A1IMK C6  H6  SING N N 32 
A1IMK C8  H7  SING N N 33 
A1IMK C8  H8  SING N N 34 
A1IMK C10 H9  SING N N 35 
A1IMK C10 H10 SING N N 36 
A1IMK C13 H11 SING N N 37 
A1IMK C15 H12 SING N N 38 
A1IMK C14 H13 SING N N 39 
A1IMK C12 H14 SING N N 40 
A1IMK N   H15 SING N N 41 
A1IMK O   H16 SING N N 42 
A1IMK C3  H17 SING N N 43 
A1IMK C3  H18 SING N N 44 
A1IMK C2  H19 SING N N 45 
A1IMK C2  H20 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 
A1IMK InChI            InChI                1.06  "InChI=1S/C17H20N2O4S/c20-14(18-17(16(22)23)8-4-1-5-9-17)10-19-12-6-2-3-7-13(12)24-11-15(19)21/h2-3,6-7H,1,4-5,8-11H2,(H,18,20)(H,22,23)" 
A1IMK InChIKey         InChI                1.06  FCKIUCLVCBWWRY-UHFFFAOYSA-N                                                                                                               
A1IMK SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)CSc3ccccc23"                                                                                               
A1IMK SMILES           CACTVS               3.385 "OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)CSc3ccccc23"                                                                                               
A1IMK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)N(C(=O)CS2)CC(=O)NC3(CCCCC3)C(=O)O"                                                                                           
A1IMK SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)N(C(=O)CS2)CC(=O)NC3(CCCCC3)C(=O)O"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IMK 
_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-(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 
A1IMK "Create component" 2024-08-23 PDBE 
A1IMK "Initial release"  2025-01-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IMK 
_pdbx_chem_comp_synonyms.name         "1-[2-(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         ? 
# 
