data_A1CMD
# 
_chem_comp.id                                    A1CMD 
_chem_comp.name                                  "(2P)-2-[2-(ethylamino)-1,3-benzothiazol-6-yl]cyclopent-1-ene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 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                        288.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CMD 
_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        7IK7 
_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 
A1CMD N1  N1  N 0 1 N N N N N N 3.092  -10.648 14.988 4.702  -0.406 0.326  N1  A1CMD 1  
A1CMD C4  C1  C 0 1 Y N N N N N 7.449  -10.238 11.035 -0.748 1.618  -1.054 C4  A1CMD 2  
A1CMD C5  C2  C 0 1 Y N N N N N 6.130  -10.573 11.306 0.595  1.620  -1.247 C5  A1CMD 3  
A1CMD C6  C3  C 0 1 Y N N N N N 5.639  -10.428 12.603 1.439  0.785  -0.479 C6  A1CMD 4  
A1CMD C7  C4  C 0 1 Y N N N N N 4.209  -10.435 14.287 3.345  -0.170 0.267  C7  A1CMD 5  
A1CMD C8  C5  C 0 1 N N N N N N 1.889  -11.286 14.454 5.611  0.319  -0.566 C8  A1CMD 6  
A1CMD C10 C6  C 0 1 Y N N N N N 6.484  -9.922  13.597 0.860  -0.047 0.490  C10 A1CMD 7  
A1CMD C13 C7  C 0 1 N N N N N N 11.687 -9.411  10.386 -4.932 1.377  1.075  C13 A1CMD 8  
A1CMD O   O1  O 0 1 N N N N N N 10.827 -9.336  14.897 -1.988 -1.718 -0.821 O   A1CMD 9  
A1CMD C   C8  C 0 1 N N N N N N 10.692 -8.563  13.951 -3.166 -1.521 -0.592 C   A1CMD 10 
A1CMD O1  O2  O 0 1 N N N N N N 10.580 -7.255  14.115 -4.066 -2.507 -0.794 O1  A1CMD 11 
A1CMD C1  C9  C 0 1 N N N N N N 10.714 -9.010  12.540 -3.594 -0.259 -0.113 C1  A1CMD 12 
A1CMD C14 C10 C 0 1 N N N N N N 12.020 -8.907  11.787 -5.027 0.102  0.207  C14 A1CMD 13 
A1CMD C12 C11 C 0 1 N N N N N N 10.177 -9.450  10.281 -3.579 1.972  0.627  C12 A1CMD 14 
A1CMD C2  C12 C 0 1 N N N N N N 9.706  -9.392  11.722 -2.781 0.792  0.123  C2  A1CMD 15 
A1CMD C3  C13 C 0 1 Y N N N N N 8.304  -9.773  12.045 -1.327 0.788  -0.080 C3  A1CMD 16 
A1CMD C11 C14 C 0 1 Y N N N N N 7.815  -9.621  13.340 -0.512 -0.048 0.687  C11 A1CMD 17 
A1CMD S   S1  S 0 1 Y N N N N N 5.612  -9.752  15.086 2.144  -0.960 1.279  S   A1CMD 18 
A1CMD N   N2  N 0 1 Y N N N N N 4.340  -10.733 13.022 2.776  0.663  -0.539 N   A1CMD 19 
A1CMD C9  C15 C 0 1 N N N N N N 2.003  -12.798 14.500 7.050  -0.126 -0.298 C9  A1CMD 20 
A1CMD H3  H1  H 0 1 N N N N N N 3.368  -11.206 15.771 5.055  -1.049 0.961  H3  A1CMD 21 
A1CMD H1  H2  H 0 1 N N N N N N 7.824  -10.337 10.027 -1.376 2.262  -1.650 H1  A1CMD 22 
A1CMD H2  H3  H 0 1 N N N N N N 5.489  -10.943 10.519 1.025  2.267  -1.998 H2  A1CMD 23 
A1CMD H4  H4  H 0 1 N N N N N N 1.021  -10.973 15.053 5.351  0.103  -1.602 H4  A1CMD 24 
A1CMD H5  H5  H 0 1 N N N N N N 1.748  -10.968 13.410 5.522  1.390  -0.384 H5  A1CMD 25 
A1CMD H12 H6  H 0 1 N N N N N N 12.103 -10.418 10.237 -5.751 2.061  0.853  H12 A1CMD 26 
A1CMD H13 H7  H 0 1 N N N N N N 12.101 -8.728  9.630  -4.915 1.125  2.135  H13 A1CMD 27 
A1CMD H   H8  H 0 1 N N N N N N 10.622 -7.047  15.041 -3.680 -3.331 -1.121 H   A1CMD 28 
A1CMD H14 H9  H 0 1 N N N N N N 12.791 -9.537  12.255 -5.505 -0.702 0.765  H14 A1CMD 29 
A1CMD H15 H10 H 0 1 N N N N N N 12.369 -7.865  11.753 -5.579 0.309  -0.710 H15 A1CMD 30 
A1CMD H10 H11 H 0 1 N N N N N N 9.843  -10.380 9.798  -3.730 2.697  -0.174 H10 A1CMD 31 
A1CMD H11 H12 H 0 1 N N N N N N 9.802  -8.586  9.712  -3.073 2.441  1.470  H11 A1CMD 32 
A1CMD H9  H13 H 0 1 N N N N N N 8.461  -9.274  14.133 -0.951 -0.692 1.434  H9  A1CMD 33 
A1CMD H6  H14 H 0 1 N N N N N N 1.086  -13.248 14.093 7.310  0.089  0.738  H6  A1CMD 34 
A1CMD H7  H15 H 0 1 N N N N N N 2.867  -13.119 13.899 7.139  -1.197 -0.481 H7  A1CMD 35 
A1CMD H8  H16 H 0 1 N N N N N N 2.140  -13.124 15.542 7.726  0.412  -0.962 H8  A1CMD 36 
# 
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 
A1CMD C   O   DOUB N N 1  
A1CMD O1  C   SING N N 2  
A1CMD C1  C   SING N N 3  
A1CMD C1  C2  DOUB N N 4  
A1CMD C3  C2  SING N N 5  
A1CMD C3  C4  DOUB Y N 6  
A1CMD C4  C5  SING Y N 7  
A1CMD C5  C6  DOUB Y N 8  
A1CMD C6  N   SING Y N 9  
A1CMD N   C7  DOUB Y N 10 
A1CMD N1  C7  SING N N 11 
A1CMD C8  N1  SING N N 12 
A1CMD C9  C8  SING N N 13 
A1CMD C7  S   SING Y N 14 
A1CMD C6  C10 SING Y N 15 
A1CMD S   C10 SING Y N 16 
A1CMD C10 C11 DOUB Y N 17 
A1CMD C11 C3  SING Y N 18 
A1CMD C2  C12 SING N N 19 
A1CMD C12 C13 SING N N 20 
A1CMD C13 C14 SING N N 21 
A1CMD C14 C1  SING N N 22 
A1CMD N1  H3  SING N N 23 
A1CMD C4  H1  SING N N 24 
A1CMD C5  H2  SING N N 25 
A1CMD C8  H4  SING N N 26 
A1CMD C8  H5  SING N N 27 
A1CMD C13 H12 SING N N 28 
A1CMD C13 H13 SING N N 29 
A1CMD O1  H   SING N N 30 
A1CMD C14 H14 SING N N 31 
A1CMD C14 H15 SING N N 32 
A1CMD C12 H10 SING N N 33 
A1CMD C12 H11 SING N N 34 
A1CMD C11 H9  SING N N 35 
A1CMD C9  H6  SING N N 36 
A1CMD C9  H7  SING N N 37 
A1CMD C9  H8  SING N N 38 
# 
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 
A1CMD SMILES           ACDLabs              14.52   "O=C(O)C=1CCCC=1c1ccc2nc(NCC)sc2c1"                                                                                    
A1CMD InChI            InChI                1.06    "InChI=1S/C15H16N2O2S/c1-2-16-15-17-12-7-6-9(8-13(12)20-15)10-4-3-5-11(10)14(18)19/h6-8H,2-5H2,1H3,(H,16,17)(H,18,19)" 
A1CMD InChIKey         InChI                1.06    AHTJPSMHHPKLRG-UHFFFAOYSA-N                                                                                            
A1CMD SMILES_CANONICAL CACTVS               3.385   "CCNc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O"                                                                                   
A1CMD SMILES           CACTVS               3.385   "CCNc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O"                                                                                   
A1CMD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCNc1nc2ccc(cc2s1)C3=C(CCC3)C(=O)O"                                                                                   
A1CMD SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCNc1nc2ccc(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 
A1CMD "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-[2-(ethylamino)-1,3-benzothiazol-6-yl]cyclopent-1-ene-1-carboxylic acid" 
A1CMD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[2-(ethylamino)-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 
A1CMD "Create component" 2025-08-05 RCSB 
A1CMD "Initial release"  2025-08-13 RCSB 
# 
