data_A1IML
# 
_chem_comp.id                                    A1IML 
_chem_comp.name                                  "1-[2-(2-oxidanylidene-5-phenyl-1,3-benzothiazol-3-yl)ethanoylamino]cyclohexane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[2-(2-oxo-5-phenyl-2,3-dihydro-1,3-benzothiazol-3-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                        410.486 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IML 
_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        9GKE 
_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 
A1IML N1  N1  N 0 1 N N N N N N 28.488 49.197 16.666 0.162  2.034  0.823  N1  A1IML 1  
A1IML C4  C1  C 0 1 N N N N N N 22.352 51.798 15.571 -2.769 -3.860 0.191  C4  A1IML 2  
A1IML C5  C2  C 0 1 N N N N N N 22.234 50.942 16.839 -3.606 -3.112 1.231  C5  A1IML 3  
A1IML C6  C3  C 0 1 N N N N N N 23.051 51.530 17.991 -4.420 -2.017 0.539  C6  A1IML 4  
A1IML C7  C4  C 0 1 N N N N N N 26.572 50.479 17.399 -1.658 0.472  0.461  C7  A1IML 5  
A1IML C8  C5  C 0 1 N N N N N N 27.179 49.092 17.290 -0.746 1.095  1.485  C8  A1IML 6  
A1IML C10 C6  C 0 1 Y N N N N N 27.723 49.313 14.298 1.937  0.322  0.400  C10 A1IML 7  
A1IML C13 C7  C 0 1 Y N N N N N 30.413 49.631 13.634 3.399  2.352  -0.802 C13 A1IML 8  
A1IML C15 C8  C 0 1 N N N N N N 29.622 49.286 17.440 -0.174 3.319  0.675  C15 A1IML 9  
A1IML C17 C9  C 0 1 Y N N N N N 27.323 49.308 10.581 5.009  -1.579 -0.594 C17 A1IML 10 
A1IML C20 C10 C 0 1 Y N N N N N 24.725 49.923 11.266 3.548  -3.605 0.609  C20 A1IML 11 
A1IML C21 C11 C 0 1 Y N N N N N 25.711 49.894 12.239 3.021  -2.332 0.543  C21 A1IML 12 
A1IML O3  O1  O 0 1 N N N N N N 29.650 49.249 18.651 -1.205 3.852  1.042  O3  A1IML 13 
A1IML O2  O2  O 0 1 N N N N N N 27.282 51.479 17.502 -1.560 0.781  -0.707 O2  A1IML 14 
A1IML N   N2  N 0 1 N N N N N N 25.232 50.529 17.387 -2.584 -0.430 0.843  N   A1IML 15 
A1IML C1  C12 C 0 1 N N N N N N 24.522 51.789 17.609 -3.471 -1.036 -0.153 C1  A1IML 16 
A1IML C3  C13 C 0 1 N N N N N N 23.802 51.990 15.188 -1.820 -2.879 -0.501 C3  A1IML 17 
A1IML C2  C14 C 0 1 N N N N N N 24.580 52.640 16.326 -2.635 -1.784 -1.193 C2  A1IML 18 
A1IML C   C15 C 0 1 N N N N N N 25.152 52.578 18.761 -4.273 0.042  -0.834 C   A1IML 19 
A1IML O1  O3  O 0 1 N N N N N N 25.360 53.788 18.705 -5.413 -0.175 -1.172 O1  A1IML 20 
A1IML O   O4  O 0 1 N N N N N N 25.402 51.844 19.809 -3.722 1.244  -1.065 O   A1IML 21 
A1IML S   S1  S 0 1 N N N N N N 31.034 49.498 16.397 1.183  4.091  -0.162 S   A1IML 22 
A1IML C14 C16 C 0 1 Y N N N N N 30.032 49.473 14.963 2.148  2.611  -0.269 C14 A1IML 23 
A1IML C9  C17 C 0 1 Y N N N N N 28.689 49.306 15.296 1.389  1.610  0.342  C9  A1IML 24 
A1IML C12 C18 C 0 1 Y N N N N N 29.434 49.641 12.652 3.928  1.081  -0.739 C12 A1IML 25 
A1IML C11 C19 C 0 1 Y N N N N N 28.080 49.498 12.964 3.190  0.063  -0.133 C11 A1IML 26 
A1IML C16 C20 C 0 1 Y N N N N N 27.027 49.570 11.914 3.751  -1.309 -0.060 C16 A1IML 27 
A1IML C19 C21 C 0 1 Y N N N N N 25.031 49.617 9.961  4.793  -3.871 0.067  C19 A1IML 28 
A1IML C18 C22 C 0 1 Y N N N N N 26.326 49.315 9.618  5.524  -2.858 -0.528 C18 A1IML 29 
A1IML H1  H1  H 0 1 N N N N N N 21.894 52.781 15.755 -2.189 -4.640 0.684  H1  A1IML 30 
A1IML H2  H2  H 0 1 N N N N N N 21.824 51.296 14.746 -3.429 -4.311 -0.550 H2  A1IML 31 
A1IML H3  H3  H 0 1 N N N N N N 21.177 50.892 17.139 -4.282 -3.811 1.724  H3  A1IML 32 
A1IML H4  H4  H 0 1 N N N N N N 22.601 49.928 16.621 -2.946 -2.661 1.972  H4  A1IML 33 
A1IML H5  H5  H 0 1 N N N N N N 22.594 52.483 18.295 -5.080 -2.468 -0.202 H5  A1IML 34 
A1IML H6  H6  H 0 1 N N N N N N 23.026 50.825 18.835 -5.016 -1.485 1.280  H6  A1IML 35 
A1IML H7  H7  H 0 1 N N N N N N 26.528 48.452 16.677 -0.166 0.315  1.978  H7  A1IML 36 
A1IML H8  H8  H 0 1 N N N N N N 27.283 48.655 18.294 -1.342 1.628  2.227  H8  A1IML 37 
A1IML H9  H9  H 0 1 N N N N N N 26.684 49.174 14.559 1.378  -0.476 0.866  H9  A1IML 38 
A1IML H10 H10 H 0 1 N N N N N N 31.455 49.744 13.372 3.961  3.147  -1.269 H10 A1IML 39 
A1IML H11 H11 H 0 1 N N N N N N 28.342 49.096 10.292 5.579  -0.790 -1.062 H11 A1IML 40 
A1IML H12 H12 H 0 1 N N N N N N 23.713 50.187 11.534 2.987  -4.397 1.084  H12 A1IML 41 
A1IML H13 H13 H 0 1 N N N N N N 25.456 50.126 13.263 2.049  -2.126 0.966  H13 A1IML 42 
A1IML H14 H14 H 0 1 N N N N N N 24.710 49.692 17.224 -2.663 -0.678 1.778  H14 A1IML 43 
A1IML H15 H15 H 0 1 N N N N N N 24.248 51.011 14.960 -1.160 -2.428 0.240  H15 A1IML 44 
A1IML H16 H16 H 0 1 N N N N N N 23.858 52.635 14.298 -1.224 -3.412 -1.242 H16 A1IML 45 
A1IML H17 H17 H 0 1 N N N N N N 25.631 52.755 16.021 -3.295 -2.235 -1.934 H17 A1IML 46 
A1IML H18 H18 H 0 1 N N N N N N 24.148 53.630 16.534 -1.959 -1.085 -1.686 H18 A1IML 47 
A1IML H19 H19 H 0 1 N N N N N N 25.761 52.389 20.499 -4.275 1.904  -1.505 H19 A1IML 48 
A1IML H20 H20 H 0 1 N N N N N N 29.726 49.762 11.619 4.903  0.874  -1.154 H20 A1IML 49 
A1IML H21 H21 H 0 1 N N N N N N 24.256 49.614 9.209  5.201  -4.869 0.121  H21 A1IML 50 
A1IML H22 H22 H 0 1 N N N N N N 26.569 49.082 8.592  6.499  -3.069 -0.941 H22 A1IML 51 
# 
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 
A1IML C18 C19 DOUB Y N 1  
A1IML C18 C17 SING Y N 2  
A1IML C19 C20 SING Y N 3  
A1IML C17 C16 DOUB Y N 4  
A1IML C20 C21 DOUB Y N 5  
A1IML C16 C21 SING Y N 6  
A1IML C16 C11 SING N N 7  
A1IML C12 C11 SING Y N 8  
A1IML C12 C13 DOUB Y N 9  
A1IML C11 C10 DOUB Y N 10 
A1IML C13 C14 SING Y N 11 
A1IML C10 C9  SING Y N 12 
A1IML C14 C9  DOUB Y N 13 
A1IML C14 S   SING N N 14 
A1IML C3  C4  SING N N 15 
A1IML C3  C2  SING N N 16 
A1IML C9  N1  SING N N 17 
A1IML C4  C5  SING N N 18 
A1IML C2  C1  SING N N 19 
A1IML S   C15 SING N N 20 
A1IML N1  C8  SING N N 21 
A1IML N1  C15 SING N N 22 
A1IML C5  C6  SING N N 23 
A1IML C8  C7  SING N N 24 
A1IML N   C7  SING N N 25 
A1IML N   C1  SING N N 26 
A1IML C7  O2  DOUB N N 27 
A1IML C15 O3  DOUB N N 28 
A1IML C1  C6  SING N N 29 
A1IML C1  C   SING N N 30 
A1IML O1  C   DOUB N N 31 
A1IML C   O   SING N N 32 
A1IML C4  H1  SING N N 33 
A1IML C4  H2  SING N N 34 
A1IML C5  H3  SING N N 35 
A1IML C5  H4  SING N N 36 
A1IML C6  H5  SING N N 37 
A1IML C6  H6  SING N N 38 
A1IML C8  H7  SING N N 39 
A1IML C8  H8  SING N N 40 
A1IML C10 H9  SING N N 41 
A1IML C13 H10 SING N N 42 
A1IML C17 H11 SING N N 43 
A1IML C20 H12 SING N N 44 
A1IML C21 H13 SING N N 45 
A1IML N   H14 SING N N 46 
A1IML C3  H15 SING N N 47 
A1IML C3  H16 SING N N 48 
A1IML C2  H17 SING N N 49 
A1IML C2  H18 SING N N 50 
A1IML O   H19 SING N N 51 
A1IML C12 H20 SING N N 52 
A1IML C19 H21 SING N N 53 
A1IML C18 H22 SING N N 54 
# 
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 
A1IML InChI            InChI                1.06  "InChI=1S/C22H22N2O4S/c25-19(23-22(20(26)27)11-5-2-6-12-22)14-24-17-13-16(15-7-3-1-4-8-15)9-10-18(17)29-21(24)28/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,23,25)(H,26,27)" 
A1IML InChIKey         InChI                1.06  KERHWCOXYCPJNO-UHFFFAOYSA-N                                                                                                                                           
A1IML SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)Sc3ccc(cc23)c4ccccc4"                                                                                                                  
A1IML SMILES           CACTVS               3.385 "OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)Sc3ccc(cc23)c4ccccc4"                                                                                                                  
A1IML SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc3c(c2)N(C(=O)S3)CC(=O)NC4(CCCCC4)C(=O)O"                                                                                                              
A1IML SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc3c(c2)N(C(=O)S3)CC(=O)NC4(CCCCC4)C(=O)O"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IML 
_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-(2-oxidanylidene-5-phenyl-1,3-benzothiazol-3-yl)ethanoylamino]cyclohexane-1-carboxylic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IML 
_pdbx_chem_comp_synonyms.name         "1-[2-(2-oxo-5-phenyl-2,3-dihydro-1,3-benzothiazol-3-yl)acetamido]cyclohexane-1-carboxylic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_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 
A1IML "Create component" 2024-08-23 PDBE 
A1IML "Initial release"  2025-01-22 RCSB 
# 
