data_A1B56
# 
_chem_comp.id                                    A1B56 
_chem_comp.name                                  "(3S)-N~1~-[5-(methylsulfanyl)-1,3-benzothiazol-4-yl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N4 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        350.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B56 
_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        7I7R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1B56 N1  N1  N 0 1 N N N N N N 25.925 12.411 8.849  0.444  0.812  -0.385 N1  A1B56 1  
A1B56 N3  N2  N 0 1 N N N N N N 23.795 13.726 15.013 -5.232 -1.858 1.208  N3  A1B56 2  
A1B56 C4  C1  C 0 1 Y N N N N N 28.423 10.491 6.925  3.334  -1.475 -0.041 C4  A1B56 3  
A1B56 C5  C2  C 0 1 Y N N N N N 29.186 12.675 6.205  1.690  -3.243 -0.565 C5  A1B56 4  
A1B56 C6  C3  C 0 1 Y N N N N N 27.753 11.594 7.476  2.024  -1.039 -0.261 C6  A1B56 5  
A1B56 C7  C4  C 0 1 Y N N N N N 26.679 11.306 8.325  1.747  0.344  -0.170 C7  A1B56 6  
A1B56 C8  C5  C 0 1 N N N N N N 26.128 12.819 10.146 -0.603 0.177  0.179  C8  A1B56 7  
A1B56 C10 C6  C 0 1 N N N N N N 22.929 14.313 10.451 -3.208 1.583  -1.742 C10 A1B56 8  
A1B56 C13 C7  C 0 1 N N N N N N 24.210 14.593 14.091 -5.306 -0.725 0.481  C13 A1B56 9  
A1B56 O1  O1  O 0 1 N N N N N N 24.646 15.716 14.386 -6.354 -0.119 0.407  O1  A1B56 10 
A1B56 C12 C8  C 0 1 N N S N N N 24.120 14.137 12.647 -4.086 -0.212 -0.240 C12 A1B56 11 
A1B56 C11 C9  C 0 1 N N N N N N 22.985 14.837 11.896 -4.438 1.079  -0.983 C11 A1B56 12 
A1B56 C9  C10 C 0 1 N N N N N N 24.268 14.472 9.770  -2.087 1.890  -0.745 C9  A1B56 13 
A1B56 C14 C11 C 0 1 N N N N N N 25.456 14.357 11.937 -2.975 0.075  0.775  C14 A1B56 14 
A1B56 N2  N3  N 0 1 N N N N N N 25.373 13.888 10.553 -1.842 0.695  0.074  N2  A1B56 15 
A1B56 O   O2  O 0 1 N N N N N N 26.967 12.329 10.878 -0.428 -0.864 0.783  O   A1B56 16 
A1B56 C1  C12 C 0 1 Y N N N N N 26.294 9.986  8.610  2.761  1.237  0.131  C1  A1B56 17 
A1B56 S   S1  S 0 1 N N N N N N 24.905 9.783  9.681  2.405  2.959  0.248  S   A1B56 18 
A1B56 C   C13 C 0 1 N N N N N N 24.743 8.007  9.784  4.018  3.682  0.657  C   A1B56 19 
A1B56 N   N4  N 0 1 Y N N N N N 28.219 12.833 7.055  1.195  -2.064 -0.539 N   A1B56 20 
A1B56 S1  S2  S 0 1 Y N N N N N 29.648 11.050 5.832  3.362  -3.227 -0.222 S1  A1B56 21 
A1B56 C3  C14 C 0 1 Y N N N N N 28.072 9.173  7.219  4.343  -0.561 0.258  C3  A1B56 22 
A1B56 C2  C15 C 0 1 Y N N N N N 26.996 8.919  8.054  4.059  0.783  0.347  C2  A1B56 23 
A1B56 H7  H1  H 0 1 N N N N N N 25.256 12.881 8.273  0.295  1.596  -0.937 H7  A1B56 24 
A1B56 H14 H2  H 0 1 N N N N N N 23.829 13.972 15.982 -6.017 -2.188 1.672  H14 A1B56 25 
A1B56 H15 H3  H 0 1 N N N N N N 23.450 12.829 14.737 -4.394 -2.342 1.268  H15 A1B56 26 
A1B56 H6  H4  H 0 1 N N N N N N 29.681 13.520 5.750  1.122  -4.136 -0.776 H6  A1B56 27 
A1B56 H10 H5  H 0 1 N N N N N N 22.170 14.880 9.891  -2.873 0.818  -2.442 H10 A1B56 28 
A1B56 H11 H6  H 0 1 N N N N N N 22.655 13.248 10.464 -3.466 2.490  -2.291 H11 A1B56 29 
A1B56 H   H7  H 0 1 N N N N N N 23.910 13.057 12.644 -3.743 -0.961 -0.954 H   A1B56 30 
A1B56 H12 H8  H 0 1 N N N N N N 23.166 15.922 11.886 -4.757 1.835  -0.266 H12 A1B56 31 
A1B56 H13 H9  H 0 1 N N N N N N 22.029 14.629 12.399 -5.245 0.883  -1.689 H13 A1B56 32 
A1B56 H8  H10 H 0 1 N N N N N N 24.466 15.545 9.627  -1.179 2.155  -1.286 H8  A1B56 33 
A1B56 H9  H11 H 0 1 N N N N N N 24.227 13.973 8.791  -2.385 2.720  -0.104 H9  A1B56 34 
A1B56 H16 H12 H 0 1 N N N N N N 25.699 15.430 11.944 -3.347 0.754  1.542  H16 A1B56 35 
A1B56 H17 H13 H 0 1 N N N N N N 26.244 13.799 12.464 -2.654 -0.858 1.238  H17 A1B56 36 
A1B56 H2  H14 H 0 1 N N N N N N 23.895 7.753  10.436 3.917  4.763  0.755  H2  A1B56 37 
A1B56 H3  H15 H 0 1 N N N N N N 24.568 7.596  8.779  4.375  3.264  1.598  H3  A1B56 38 
A1B56 H1  H16 H 0 1 N N N N N N 25.667 7.578  10.200 4.730  3.454  -0.136 H1  A1B56 39 
A1B56 H5  H17 H 0 1 N N N N N N 28.637 8.354  6.798  5.352  -0.909 0.421  H5  A1B56 40 
A1B56 H4  H18 H 0 1 N N N N N N 26.704 7.902  8.272  4.845  1.486  0.581  H4  A1B56 41 
# 
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 
A1B56 C   S   SING N N 1  
A1B56 S   C1  SING N N 2  
A1B56 C1  C2  DOUB Y N 3  
A1B56 C2  C3  SING Y N 4  
A1B56 C3  C4  DOUB Y N 5  
A1B56 C4  S1  SING Y N 6  
A1B56 S1  C5  SING Y N 7  
A1B56 C5  N   DOUB Y N 8  
A1B56 N   C6  SING Y N 9  
A1B56 C4  C6  SING Y N 10 
A1B56 C6  C7  DOUB Y N 11 
A1B56 C1  C7  SING Y N 12 
A1B56 C7  N1  SING N N 13 
A1B56 N1  C8  SING N N 14 
A1B56 O   C8  DOUB N N 15 
A1B56 C8  N2  SING N N 16 
A1B56 N2  C9  SING N N 17 
A1B56 C9  C10 SING N N 18 
A1B56 C10 C11 SING N N 19 
A1B56 C11 C12 SING N N 20 
A1B56 C12 C13 SING N N 21 
A1B56 N3  C13 SING N N 22 
A1B56 C13 O1  DOUB N N 23 
A1B56 C14 C12 SING N N 24 
A1B56 N2  C14 SING N N 25 
A1B56 N1  H7  SING N N 26 
A1B56 N3  H14 SING N N 27 
A1B56 N3  H15 SING N N 28 
A1B56 C5  H6  SING N N 29 
A1B56 C10 H10 SING N N 30 
A1B56 C10 H11 SING N N 31 
A1B56 C12 H   SING N N 32 
A1B56 C11 H12 SING N N 33 
A1B56 C11 H13 SING N N 34 
A1B56 C9  H8  SING N N 35 
A1B56 C9  H9  SING N N 36 
A1B56 C14 H16 SING N N 37 
A1B56 C14 H17 SING N N 38 
A1B56 C   H2  SING N N 39 
A1B56 C   H3  SING N N 40 
A1B56 C   H1  SING N N 41 
A1B56 C3  H5  SING N N 42 
A1B56 C2  H4  SING N N 43 
# 
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 
A1B56 SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Nc1c(ccc2scnc12)SC"                                                                                                           
A1B56 InChI            InChI                1.06    "InChI=1S/C15H18N4O2S2/c1-22-10-4-5-11-12(17-8-23-11)13(10)18-15(21)19-6-2-3-9(7-19)14(16)20/h4-5,8-9H,2-3,6-7H2,1H3,(H2,16,20)(H,18,21)/t9-/m0/s1" 
A1B56 InChIKey         InChI                1.06    OGACCXDFDXEPAC-VIFPVBQESA-N                                                                                                                         
A1B56 SMILES_CANONICAL CACTVS               3.385   "CSc1ccc2scnc2c1NC(=O)N3CCC[C@@H](C3)C(N)=O"                                                                                                        
A1B56 SMILES           CACTVS               3.385   "CSc1ccc2scnc2c1NC(=O)N3CCC[CH](C3)C(N)=O"                                                                                                          
A1B56 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc2c(c1NC(=O)N3CCC[C@@H](C3)C(=O)N)ncs2"                                                                                                      
A1B56 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc2c(c1NC(=O)N3CCCC(C3)C(=O)N)ncs2"                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B56 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[5-(methylsulfanyl)-1,3-benzothiazol-4-yl]piperidine-1,3-dicarboxamide"   
A1B56 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(5-methylsulfanyl-1,3-benzothiazol-4-yl)piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B56 "Create component" 2025-03-24 RCSB 
A1B56 "Initial release"  2025-04-02 RCSB 
# 
