data_A1CL7
# 
_chem_comp.id                                    A1CL7 
_chem_comp.name                                  "(1R,2R)-2-(2-amino-1,3-benzothiazol-6-yl)cyclopentane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 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                        262.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CL7 
_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        7IK1 
_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 
A1CL7 N1  N1  N 0 1 Y N N N N N 5.058  -10.156 12.985 3.566  -0.816 -0.754 N1  A1CL7 1  
A1CL7 C4  C1  C 0 1 Y N N N N N 9.071  -8.944  12.793 -0.413 -0.412 0.289  C4  A1CL7 2  
A1CL7 C5  C2  C 0 1 N N R N N N 10.443 -8.294  12.762 -1.848 -0.213 0.704  C5  A1CL7 3  
A1CL7 C6  C3  C 0 1 N N R N N N 11.628 -9.283  12.832 -2.734 -0.023 -0.540 C6  A1CL7 4  
A1CL7 C7  C4  C 0 1 N N N N N N 11.735 -9.893  14.204 -3.444 1.304  -0.470 C7  A1CL7 5  
A1CL7 C8  C5  C 0 1 N N N N N N 12.817 -8.336  12.549 -3.762 -1.173 -0.527 C8  A1CL7 6  
A1CL7 C10 C6  C 0 1 N N N N N N 10.761 -7.491  11.487 -2.368 -1.471 1.428  C10 A1CL7 7  
A1CL7 O1  O1  O 0 1 N N N N N N 11.566 -9.223  15.197 -3.267 2.035  0.475  O1  A1CL7 8  
A1CL7 O   O2  O 0 1 N N N N N N 12.001 -11.185 14.218 -4.273 1.674  -1.459 O   A1CL7 9  
A1CL7 C9  C7  C 0 1 N N N N N N 12.266 -7.290  11.543 -3.839 -1.598 0.960  C9  A1CL7 10 
A1CL7 C11 C8  C 0 1 Y N N N N N 8.452  -9.418  11.634 -0.067 -1.481 -0.524 C11 A1CL7 11 
A1CL7 C12 C9  C 0 1 Y N N N N N 7.120  -9.812  11.632 1.235  -1.674 -0.909 C12 A1CL7 12 
A1CL7 C1  C10 C 0 1 Y N N N N N 6.388  -9.763  12.822 2.246  -0.786 -0.481 C1  A1CL7 13 
A1CL7 C3  C11 C 0 1 Y N N N N N 8.348  -8.914  13.982 0.557  0.467  0.719  C3  A1CL7 14 
A1CL7 C2  C12 C 0 1 Y N N N N N 7.016  -9.306  13.983 1.884  0.287  0.339  C2  A1CL7 15 
A1CL7 S   S1  S 0 1 Y N N N N N 5.895  -9.348  15.317 3.334  1.216  0.711  S   A1CL7 16 
A1CL7 C   C13 C 0 1 Y N N N N N 4.683  -10.007 14.230 4.306  0.110  -0.249 C   A1CL7 17 
A1CL7 N   N2  N 0 1 N N N N N N 3.499  -10.408 14.716 5.670  0.217  -0.434 N   A1CL7 18 
A1CL7 H   H1  H 0 1 N N N N N N 10.520 -7.612  13.621 -1.931 0.656  1.357  H   A1CL7 19 
A1CL7 H1  H2  H 0 1 N N N N N N 11.544 -10.054 12.052 -2.126 -0.075 -1.443 H1  A1CL7 20 
A1CL7 H6  H3  H 0 1 N N N N N N 13.149 -7.844  13.475 -4.734 -0.821 -0.874 H6  A1CL7 21 
A1CL7 H7  H4  H 0 1 N N N N N N 13.657 -8.892  12.108 -3.415 -2.002 -1.145 H7  A1CL7 22 
A1CL7 H10 H5  H 0 1 N N N N N N 10.237 -6.524  11.494 -1.795 -2.349 1.128  H10 A1CL7 23 
A1CL7 H11 H6  H 0 1 N N N N N N 10.476 -8.057  10.588 -2.322 -1.336 2.509  H11 A1CL7 24 
A1CL7 H5  H7  H 0 1 N N N N N N 12.036 -11.492 15.116 -4.706 2.535  -1.370 H5  A1CL7 25 
A1CL7 H8  H8  H 0 1 N N N N N N 12.500 -6.272  11.888 -4.483 -0.922 1.522  H8  A1CL7 26 
A1CL7 H9  H9  H 0 1 N N N N N N 12.708 -7.451  10.548 -4.186 -2.628 1.050  H9  A1CL7 27 
A1CL7 H12 H10 H 0 1 N N N N N N 9.022  -9.480  10.719 -0.831 -2.169 -0.857 H12 A1CL7 28 
A1CL7 H13 H11 H 0 1 N N N N N N 6.654  -10.153 10.719 1.490  -2.510 -1.543 H13 A1CL7 29 
A1CL7 H4  H12 H 0 1 N N N N N N 8.820  -8.588  14.897 0.286  1.299  1.352  H4  A1CL7 30 
A1CL7 H2  H13 H 0 1 N N N N N N 2.964  -10.830 13.984 6.138  -0.435 -0.979 H2  A1CL7 31 
A1CL7 H3  H14 H 0 1 N N N N N N 3.647  -11.074 15.447 6.160  0.943  -0.019 H3  A1CL7 32 
# 
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 
A1CL7 N   C   SING N N 1  
A1CL7 C   N1  DOUB Y N 2  
A1CL7 N1  C1  SING Y N 3  
A1CL7 C1  C2  DOUB Y N 4  
A1CL7 S   C2  SING Y N 5  
A1CL7 C   S   SING Y N 6  
A1CL7 C2  C3  SING Y N 7  
A1CL7 C3  C4  DOUB Y N 8  
A1CL7 C4  C5  SING N N 9  
A1CL7 C5  C6  SING N N 10 
A1CL7 C6  C7  SING N N 11 
A1CL7 O   C7  SING N N 12 
A1CL7 C7  O1  DOUB N N 13 
A1CL7 C8  C6  SING N N 14 
A1CL7 C9  C8  SING N N 15 
A1CL7 C10 C9  SING N N 16 
A1CL7 C5  C10 SING N N 17 
A1CL7 C11 C4  SING Y N 18 
A1CL7 C12 C11 DOUB Y N 19 
A1CL7 C1  C12 SING Y N 20 
A1CL7 C5  H   SING N N 21 
A1CL7 C6  H1  SING N N 22 
A1CL7 C8  H6  SING N N 23 
A1CL7 C8  H7  SING N N 24 
A1CL7 C10 H10 SING N N 25 
A1CL7 C10 H11 SING N N 26 
A1CL7 O   H5  SING N N 27 
A1CL7 C9  H8  SING N N 28 
A1CL7 C9  H9  SING N N 29 
A1CL7 C11 H12 SING N N 30 
A1CL7 C12 H13 SING N N 31 
A1CL7 C3  H4  SING N N 32 
A1CL7 N   H2  SING N N 33 
A1CL7 N   H3  SING N N 34 
# 
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 
A1CL7 SMILES           ACDLabs              14.52   "O=C(O)C1CCCC1c1ccc2nc(N)sc2c1"                                                                                               
A1CL7 InChI            InChI                1.06    "InChI=1S/C13H14N2O2S/c14-13-15-10-5-4-7(6-11(10)18-13)8-2-1-3-9(8)12(16)17/h4-6,8-9H,1-3H2,(H2,14,15)(H,16,17)/t8-,9+/m0/s1" 
A1CL7 InChIKey         InChI                1.06    NSBFRMSXDVJQFI-DTWKUNHWSA-N                                                                                                   
A1CL7 SMILES_CANONICAL CACTVS               3.385   "Nc1sc2cc(ccc2n1)[C@@H]3CCC[C@H]3C(O)=O"                                                                                      
A1CL7 SMILES           CACTVS               3.385   "Nc1sc2cc(ccc2n1)[CH]3CCC[CH]3C(O)=O"                                                                                         
A1CL7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1[C@@H]3CCC[C@H]3C(=O)O)sc(n2)N"                                                                                    
A1CL7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C3CCCC3C(=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 
A1CL7 "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2R)-2-(2-amino-1,3-benzothiazol-6-yl)cyclopentane-1-carboxylic acid"        
A1CL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},2~{R})-2-(2-azanyl-1,3-benzothiazol-6-yl)cyclopentane-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 
A1CL7 "Create component" 2025-08-05 RCSB 
A1CL7 "Initial release"  2025-08-13 RCSB 
# 
