data_A1CLW
# 
_chem_comp.id                                    A1CLW 
_chem_comp.name                                  "(1R,2R)-2-(1,3-benzothiazol-6-yl)cyclopentane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N 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                        247.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CLW 
_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        7IJS 
_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 
A1CLW C4  C1  C 0 1 N N N N N N -0.044 16.251 -3.335 -2.035 1.722  -1.321 C4  A1CLW 1  
A1CLW C5  C2  C 0 1 N N R N N N -0.227 15.180 -2.238 -1.561 0.361  -0.781 C5  A1CLW 2  
A1CLW C6  C3  C 0 1 Y N N N N N -1.537 15.214 -1.484 -0.148 0.473  -0.269 C6  A1CLW 3  
A1CLW C7  C4  C 0 1 Y N N N N N -1.523 15.234 -0.081 0.841  -0.322 -0.802 C7  A1CLW 4  
A1CLW C8  C5  C 0 1 Y N N N N N -2.738 15.260 0.617  2.148  -0.218 -0.329 C8  A1CLW 5  
A1CLW C10 C6  C 0 1 Y N N N N N -3.971 15.335 -0.055 2.460  0.692  0.688  C10 A1CLW 6  
A1CLW O1  O1  O 0 1 N N N N N N 1.148  12.852 -1.126 -2.291 -2.200 -0.469 O1  A1CLW 7  
A1CLW C   C7  C 0 1 N N N N N N 0.318  12.706 -2.015 -2.795 -1.492 0.370  C   A1CLW 8  
A1CLW O   O2  O 0 1 N N N N N N -0.323 11.585 -2.178 -3.605 -2.024 1.298  O   A1CLW 9  
A1CLW C1  C8  C 0 1 N N R N N N 0.020  13.835 -2.976 -2.514 -0.011 0.374  C1  A1CLW 10 
A1CLW C3  C9  C 0 1 N N N N N N 1.030  15.657 -4.275 -3.260 2.129  -0.475 C3  A1CLW 11 
A1CLW C2  C10 C 0 1 N N N N N N 1.205  14.161 -3.916 -3.806 0.787  0.072  C2  A1CLW 12 
A1CLW C12 C11 C 0 1 Y N N N N N -2.777 15.248 -2.160 0.155  1.381  0.736  C12 A1CLW 13 
A1CLW C11 C12 C 0 1 Y N N N N N -3.977 15.343 -1.458 1.425  1.492  1.215  C11 A1CLW 14 
A1CLW N   N1  N 0 1 Y N N N N N -5.087 15.380 0.779  3.766  0.650  1.013  N   A1CLW 15 
A1CLW C9  C13 C 0 1 Y N N N N N -4.720 15.328 2.019  4.513  -0.174 0.381  C9  A1CLW 16 
A1CLW S   S1  S 0 1 Y N N N N N -3.021 15.233 2.331  3.627  -1.062 -0.775 S   A1CLW 17 
A1CLW H7  H1  H 0 1 N N N N N N 0.302  17.200 -2.899 -1.243 2.463  -1.212 H7  A1CLW 18 
A1CLW H8  H2  H 0 1 N N N N N N -0.986 16.418 -3.877 -2.319 1.629  -2.369 H8  A1CLW 19 
A1CLW H1  H3  H 0 1 N N N N N N 0.587  15.310 -1.509 -1.615 -0.392 -1.567 H1  A1CLW 20 
A1CLW H9  H4  H 0 1 N N N N N N -0.586 15.229 0.455  0.605  -1.025 -1.587 H9  A1CLW 21 
A1CLW H2  H5  H 0 1 N N N N N N -0.039 10.959 -1.522 -3.756 -2.978 1.255  H2  A1CLW 22 
A1CLW H   H6  H 0 1 N N N N N N -0.865 13.586 -3.580 -2.090 0.293  1.331  H   A1CLW 23 
A1CLW H5  H7  H 0 1 N N N N N N 1.983  16.188 -4.136 -2.957 2.780  0.345  H5  A1CLW 24 
A1CLW H6  H8  H 0 1 N N N N N N 0.705  15.754 -5.321 -4.006 2.622  -1.098 H6  A1CLW 25 
A1CLW H3  H9  H 0 1 N N N N N N 2.163  13.996 -3.402 -4.407 0.278  -0.681 H3  A1CLW 26 
A1CLW H4  H10 H 0 1 N N N N N N 1.163  13.538 -4.822 -4.383 0.948  0.984  H4  A1CLW 27 
A1CLW H12 H11 H 0 1 N N N N N N -2.795 15.200 -3.239 -0.626 2.003  1.146  H12 A1CLW 28 
A1CLW H11 H12 H 0 1 N N N N N N -4.911 15.423 -1.994 1.643  2.201  2.000  H11 A1CLW 29 
A1CLW H10 H13 H 0 1 N N N N N N -5.442 15.343 2.822  5.571  -0.293 0.558  H10 A1CLW 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 
A1CLW O   C   SING N N 1  
A1CLW C1  C   SING N N 2  
A1CLW C1  C2  SING N N 3  
A1CLW C2  C3  SING N N 4  
A1CLW C3  C4  SING N N 5  
A1CLW C4  C5  SING N N 6  
A1CLW C5  C1  SING N N 7  
A1CLW C6  C5  SING N N 8  
A1CLW C6  C7  DOUB Y N 9  
A1CLW C7  C8  SING Y N 10 
A1CLW C8  S   SING Y N 11 
A1CLW S   C9  SING Y N 12 
A1CLW C9  N   DOUB Y N 13 
A1CLW C8  C10 DOUB Y N 14 
A1CLW N   C10 SING Y N 15 
A1CLW C10 C11 SING Y N 16 
A1CLW C11 C12 DOUB Y N 17 
A1CLW C12 C6  SING Y N 18 
A1CLW C   O1  DOUB N N 19 
A1CLW C4  H7  SING N N 20 
A1CLW C4  H8  SING N N 21 
A1CLW C5  H1  SING N N 22 
A1CLW C7  H9  SING N N 23 
A1CLW O   H2  SING N N 24 
A1CLW C1  H   SING N N 25 
A1CLW C3  H5  SING N N 26 
A1CLW C3  H6  SING N N 27 
A1CLW C2  H3  SING N N 28 
A1CLW C2  H4  SING N N 29 
A1CLW C12 H12 SING N N 30 
A1CLW C11 H11 SING N N 31 
A1CLW C9  H10 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 
A1CLW SMILES           ACDLabs              14.52   "O=C(O)C1CCCC1c1ccc2ncsc2c1"                                                                                      
A1CLW InChI            InChI                1.06    "InChI=1S/C13H13NO2S/c15-13(16)10-3-1-2-9(10)8-4-5-11-12(6-8)17-7-14-11/h4-7,9-10H,1-3H2,(H,15,16)/t9-,10+/m0/s1" 
A1CLW InChIKey         InChI                1.06    UQINUOHQWWOSCD-VHSXEESVSA-N                                                                                       
A1CLW SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@@H]1CCC[C@H]1c2ccc3ncsc3c2"                                                                             
A1CLW SMILES           CACTVS               3.385   "OC(=O)[CH]1CCC[CH]1c2ccc3ncsc3c2"                                                                                
A1CLW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1[C@@H]3CCC[C@H]3C(=O)O)scn2"                                                                           
A1CLW SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C3CCCC3C(=O)O)scn2"                                                                                    
# 
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 
A1CLW "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2R)-2-(1,3-benzothiazol-6-yl)cyclopentane-1-carboxylic acid"       
A1CLW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},2~{R})-2-(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 
A1CLW "Create component" 2025-08-05 RCSB 
A1CLW "Initial release"  2025-08-13 RCSB 
# 
