data_A1CMC
# 
_chem_comp.id                                    A1CMC 
_chem_comp.name                                  "(2P)-2-[2-(methylamino)-1,3-benzothiazol-6-yl]cyclopent-1-ene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 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                        274.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CMC 
_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        7IK6 
_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 
A1CMC N1  N1  N 0 1 N N N N N N 3.097  -10.722 14.978 5.082  0.428  0.176  N1  A1CMC 1  
A1CMC C4  C1  C 0 1 Y N N N N N 7.506  -10.332 11.095 -0.412 -1.642 -0.932 C4  A1CMC 2  
A1CMC C5  C2  C 0 1 Y N N N N N 6.170  -10.613 11.344 0.923  -1.654 -1.171 C5  A1CMC 3  
A1CMC C6  C3  C 0 1 Y N N N N N 5.663  -10.463 12.633 1.793  -0.790 -0.466 C6  A1CMC 4  
A1CMC C7  C4  C 0 1 Y N N N N N 4.218  -10.505 14.298 3.724  0.191  0.174  C7  A1CMC 5  
A1CMC C8  C5  C 0 1 N N N N N N 1.904  -11.291 14.376 5.958  -0.325 -0.725 C8  A1CMC 6  
A1CMC C10 C6  C 0 1 Y N N N N N 7.851  -9.724  13.408 -0.118 0.100  0.723  C10 A1CMC 7  
A1CMC C13 C7  C 0 1 N N N N N N 12.136 -9.293  11.875 -4.646 -0.048 0.374  C13 A1CMC 8  
A1CMC O   O1  O 0 1 N N N N N N 10.997 -9.492  14.975 -1.633 1.699  -0.839 O   A1CMC 9  
A1CMC C   C8  C 0 1 N N N N N N 11.057 -10.239 13.999 -2.805 1.521  -0.566 C   A1CMC 10 
A1CMC O1  O2  O 0 1 N N N N N N 11.332 -11.529 14.120 -3.707 2.498  -0.797 O1  A1CMC 11 
A1CMC C1  C9  C 0 1 N N N N N N 10.894 -9.741  12.611 -3.223 0.289  -0.006 C1  A1CMC 12 
A1CMC C12 C10 C 0 1 N N N N N N 11.702 -9.269  10.403 -4.668 -1.586 0.517  C12 A1CMC 13 
A1CMC C11 C11 C 0 1 N N N N N N 10.185 -9.249  10.402 -3.193 -1.898 0.854  C11 A1CMC 14 
A1CMC C2  C12 C 0 1 N N N N N N 9.799  -9.656  11.817 -2.406 -0.751 0.264  C2  A1CMC 15 
A1CMC C3  C13 C 0 1 Y N N N N N 8.363  -9.911  12.121 -0.959 -0.766 0.019  C3  A1CMC 16 
A1CMC C9  C14 C 0 1 Y N N N N N 6.507  -9.998  13.649 1.248  0.081  0.487  C9  A1CMC 17 
A1CMC S   S1  S 0 1 Y N N N N N 5.619  -9.874  15.142 2.559  1.023  1.194  S   A1CMC 18 
A1CMC N   N2  N 0 1 Y N N N N N 4.358  -10.757 13.029 3.128  -0.673 -0.577 N   A1CMC 19 
A1CMC H3  H1  H 0 1 N N N N N N 3.345  -11.333 15.730 5.457  1.096  0.772  H3  A1CMC 20 
A1CMC H1  H2  H 0 1 N N N N N N 7.892  -10.440 10.092 -1.061 -2.309 -1.480 H1  A1CMC 21 
A1CMC H2  H3  H 0 1 N N N N N N 5.527  -10.946 10.543 1.327  -2.332 -1.909 H2  A1CMC 22 
A1CMC H4  H4  H 0 1 N N N N N N 1.113  -11.373 15.136 5.661  -0.142 -1.757 H4  A1CMC 23 
A1CMC H5  H5  H 0 1 N N N N N N 1.561  -10.641 13.558 6.989  -0.002 -0.581 H5  A1CMC 24 
A1CMC H6  H6  H 0 1 N N N N N N 2.135  -12.290 13.978 5.876  -1.389 -0.506 H6  A1CMC 25 
A1CMC H7  H7  H 0 1 N N N N N N 8.489  -9.372  14.205 -0.532 0.783  1.450  H7  A1CMC 26 
A1CMC H12 H8  H 0 1 N N N N N N 12.961 -10.005 12.029 -4.908 0.425  1.320  H12 A1CMC 27 
A1CMC H13 H9  H 0 1 N N N N N N 12.449 -8.292  12.208 -5.333 0.271  -0.410 H13 A1CMC 28 
A1CMC H   H10 H 0 1 N N N N N N 11.462 -11.741 15.037 -3.328 3.300  -1.181 H   A1CMC 29 
A1CMC H10 H11 H 0 1 N N N N N N 12.071 -10.166 9.883  -5.326 -1.892 1.330  H10 A1CMC 30 
A1CMC H11 H12 H 0 1 N N N N N N 12.094 -8.370  9.906  -4.962 -2.060 -0.419 H11 A1CMC 31 
A1CMC H8  H13 H 0 1 N N N N N N 9.787  -9.966  9.669  -3.052 -1.939 1.934  H8  A1CMC 32 
A1CMC H9  H14 H 0 1 N N N N N N 9.809  -8.241  10.171 -2.891 -2.841 0.398  H9  A1CMC 33 
# 
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 
A1CMC C   O   DOUB N N 1  
A1CMC O1  C   SING N N 2  
A1CMC C1  C   SING N N 3  
A1CMC C1  C2  DOUB N N 4  
A1CMC C3  C2  SING N N 5  
A1CMC C3  C4  DOUB Y N 6  
A1CMC C4  C5  SING Y N 7  
A1CMC C5  C6  DOUB Y N 8  
A1CMC C6  N   SING Y N 9  
A1CMC N   C7  DOUB Y N 10 
A1CMC N1  C7  SING N N 11 
A1CMC C8  N1  SING N N 12 
A1CMC C7  S   SING Y N 13 
A1CMC C6  C9  SING Y N 14 
A1CMC S   C9  SING Y N 15 
A1CMC C9  C10 DOUB Y N 16 
A1CMC C10 C3  SING Y N 17 
A1CMC C2  C11 SING N N 18 
A1CMC C11 C12 SING N N 19 
A1CMC C12 C13 SING N N 20 
A1CMC C13 C1  SING N N 21 
A1CMC N1  H3  SING N N 22 
A1CMC C4  H1  SING N N 23 
A1CMC C5  H2  SING N N 24 
A1CMC C8  H4  SING N N 25 
A1CMC C8  H5  SING N N 26 
A1CMC C8  H6  SING N N 27 
A1CMC C10 H7  SING N N 28 
A1CMC C13 H12 SING N N 29 
A1CMC C13 H13 SING N N 30 
A1CMC O1  H   SING N N 31 
A1CMC C12 H10 SING N N 32 
A1CMC C12 H11 SING N N 33 
A1CMC C11 H8  SING N N 34 
A1CMC C11 H9  SING N N 35 
# 
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 
A1CMC SMILES           ACDLabs              14.52   "O=C(O)C=1CCCC=1c1ccc2nc(NC)sc2c1"                                                                                 
A1CMC InChI            InChI                1.06    "InChI=1S/C14H14N2O2S/c1-15-14-16-11-6-5-8(7-12(11)19-14)9-3-2-4-10(9)13(17)18/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)" 
A1CMC InChIKey         InChI                1.06    IZNNHGCHYVDFHH-UHFFFAOYSA-N                                                                                        
A1CMC SMILES_CANONICAL CACTVS               3.385   "CNc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O"                                                                                
A1CMC SMILES           CACTVS               3.385   "CNc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O"                                                                                
A1CMC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNc1nc2ccc(cc2s1)C3=C(CCC3)C(=O)O"                                                                                
A1CMC SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNc1nc2ccc(cc2s1)C3=C(CCC3)C(=O)O"                                                                                
# 
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 
A1CMC "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-[2-(methylamino)-1,3-benzothiazol-6-yl]cyclopent-1-ene-1-carboxylic acid" 
A1CMC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[2-(methylamino)-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 
A1CMC "Create component" 2025-08-05 RCSB 
A1CMC "Initial release"  2025-08-13 RCSB 
# 
