data_A1CMB
# 
_chem_comp.id                                    A1CMB 
_chem_comp.name                                  "(2P)-2-(2-amino-1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-05 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        260.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CMB 
_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        7IK5 
_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 
A1CMB N1  N1  N 0 1 N N N N N N 3.345  -10.425 14.772 5.404  -0.350 0.060  N1  A1CMB 1  
A1CMB C4  C1  C 0 1 Y N N N N N 7.863  -9.995  10.980 -0.114 1.610  -1.124 C4  A1CMB 2  
A1CMB C5  C2  C 0 1 Y N N N N N 6.509  -10.233 11.189 1.219  1.619  -1.374 C5  A1CMB 3  
A1CMB C6  C3  C 0 1 Y N N N N N 5.997  -10.226 12.487 2.101  0.803  -0.627 C6  A1CMB 4  
A1CMB C7  C4  C 0 1 Y N N N N N 4.505  -10.299 14.131 4.045  -0.124 0.054  C7  A1CMB 5  
A1CMB C8  C5  C 0 1 Y N N N N N 6.860  -9.969  13.552 1.570  -0.015 0.379  C8  A1CMB 6  
A1CMB C10 C6  C 0 1 N N N N N N 10.671 -9.326  10.375 -2.875 1.969  0.670  C10 A1CMB 7  
A1CMB O   O1  O 0 1 N N N N N N 11.546 -11.567 14.154 -1.320 -1.729 -0.796 O   A1CMB 8  
A1CMB C   C7  C 0 1 N N N N N N 11.327 -10.379 13.977 -2.490 -1.537 -0.521 C   A1CMB 9  
A1CMB O1  O2  O 0 1 N N N N N N 11.170 -9.567  14.970 -3.391 -2.530 -0.673 O1  A1CMB 10 
A1CMB C1  C8  C 0 1 N N N N N N 11.266 -9.782  12.626 -2.906 -0.271 -0.040 C1  A1CMB 11 
A1CMB C12 C9  C 0 1 N N N N N N 12.573 -9.501  11.924 -4.326 0.085  0.334  C12 A1CMB 12 
A1CMB C11 C10 C 0 1 N N N N N N 12.191 -9.334  10.453 -4.204 1.371  1.182  C11 A1CMB 13 
A1CMB C2  C11 C 0 1 N N N N N N 10.209 -9.637  11.791 -2.090 0.787  0.148  C2  A1CMB 14 
A1CMB C3  C12 C 0 1 Y N N N N N 8.741  -9.801  12.053 -0.646 0.790  -0.116 C3  A1CMB 15 
A1CMB C9  C13 C 0 1 Y N N N N N 8.229  -9.780  13.356 0.206  -0.023 0.633  C9  A1CMB 16 
A1CMB S   S1  S 0 1 Y N N N N N 5.964  -9.924  15.038 2.893  -0.905 1.130  S   A1CMB 17 
A1CMB N   N2  N 0 1 Y N N N N N 4.658  -10.429 12.842 3.436  0.690  -0.741 N   A1CMB 18 
A1CMB H1  H1  H 0 1 N N N N N N 2.621  -10.632 14.114 5.789  -0.979 0.690  H1  A1CMB 19 
A1CMB H2  H2  H 0 1 N N N N N N 3.412  -11.167 15.439 5.976  0.117  -0.569 H2  A1CMB 20 
A1CMB H3  H3  H 0 1 N N N N N N 8.245  -9.959  9.970  -0.772 2.243  -1.702 H3  A1CMB 21 
A1CMB H4  H4  H 0 1 N N N N N N 5.856  -10.423 10.350 1.611  2.255  -2.153 H4  A1CMB 22 
A1CMB H5  H5  H 0 1 N N N N N N 10.304 -8.339  10.055 -3.064 2.682  -0.133 H5  A1CMB 23 
A1CMB H6  H6  H 0 1 N N N N N N 10.315 -10.095 9.673  -2.336 2.451  1.486  H6  A1CMB 24 
A1CMB H7  H7  H 0 1 N N N N N N 11.253 -10.045 15.787 -3.013 -3.356 -1.006 H7  A1CMB 25 
A1CMB H8  H8  H 0 1 N N N N N N 13.271 -10.342 12.051 -4.917 0.276  -0.561 H8  A1CMB 26 
A1CMB H9  H9  H 0 1 N N N N N N 12.593 -10.171 9.863  -4.141 1.133  2.244  H9  A1CMB 27 
A1CMB H10 H10 H 0 1 N N N N N N 8.885  -9.620  14.199 -0.195 -0.656 1.410  H10 A1CMB 28 
A1CMB H11 H11 H 0 1 N N N N N N 13.033 -8.581  12.313 -4.776 -0.716 0.921  H11 A1CMB 29 
A1CMB H12 H12 H 0 1 N N N N N N 12.592 -8.386  10.066 -5.036 2.047  0.985  H12 A1CMB 30 
# 
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 
A1CMB C10 C11 SING N N 1  
A1CMB C10 C2  SING N N 2  
A1CMB C11 C12 SING N N 3  
A1CMB C4  C5  DOUB Y N 4  
A1CMB C4  C3  SING Y N 5  
A1CMB C5  C6  SING Y N 6  
A1CMB C2  C3  SING N N 7  
A1CMB C2  C1  DOUB N N 8  
A1CMB C12 C1  SING N N 9  
A1CMB C3  C9  DOUB Y N 10 
A1CMB C6  N   SING Y N 11 
A1CMB C6  C8  DOUB Y N 12 
A1CMB C1  C   SING N N 13 
A1CMB N   C7  DOUB Y N 14 
A1CMB C9  C8  SING Y N 15 
A1CMB C8  S   SING Y N 16 
A1CMB C   O   DOUB N N 17 
A1CMB C   O1  SING N N 18 
A1CMB C7  N1  SING N N 19 
A1CMB C7  S   SING Y N 20 
A1CMB N1  H1  SING N N 21 
A1CMB N1  H2  SING N N 22 
A1CMB C4  H3  SING N N 23 
A1CMB C5  H4  SING N N 24 
A1CMB C10 H5  SING N N 25 
A1CMB C10 H6  SING N N 26 
A1CMB O1  H7  SING N N 27 
A1CMB C12 H8  SING N N 28 
A1CMB C11 H9  SING N N 29 
A1CMB C9  H10 SING N N 30 
A1CMB C12 H11 SING N N 31 
A1CMB C11 H12 SING N N 32 
# 
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 
A1CMB SMILES           ACDLabs              14.52   "O=C(O)C=1CCCC=1c1ccc2nc(N)sc2c1"                                                                            
A1CMB InChI            InChI                1.06    "InChI=1S/C13H12N2O2S/c14-13-15-10-5-4-7(6-11(10)18-13)8-2-1-3-9(8)12(16)17/h4-6H,1-3H2,(H2,14,15)(H,16,17)" 
A1CMB InChIKey         InChI                1.06    IPMICPPBBYOIDS-UHFFFAOYSA-N                                                                                  
A1CMB SMILES_CANONICAL CACTVS               3.385   "Nc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O"                                                                           
A1CMB SMILES           CACTVS               3.385   "Nc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O"                                                                           
A1CMB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C3=C(CCC3)C(=O)O)sc(n2)N"                                                                         
A1CMB SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C3=C(CCC3)C(=O)O)sc(n2)N"                                                                         
# 
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 
A1CMB "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-(2-amino-1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid" 
A1CMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(2-azanyl-1,3-benzothiazol-6-yl)cyclopentene-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 
A1CMB "Create component" 2025-08-05 RCSB 
A1CMB "Initial release"  2025-08-13 RCSB 
# 
