data_A1CLU
# 
_chem_comp.id                                    A1CLU 
_chem_comp.name                                  "(1R,2S)-2-(1,3-benzoxazol-5-yl)cyclopentane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N O3" 
_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                        231.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CLU 
_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        7IJQ 
_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 
A1CLU C4  C1  C 0 1 N N N N N N 0.840  15.769 -3.287 2.262  1.921  0.198  C4  A1CLU 1  
A1CLU C5  C2  C 0 1 N N S N N N -0.306 14.763 -3.097 1.553  0.918  -0.734 C5  A1CLU 2  
A1CLU C6  C3  C 0 1 Y N N N N N -0.957 14.855 -1.717 0.165  0.630  -0.222 C6  A1CLU 3  
A1CLU C7  C4  C 0 1 Y N N N N N -0.153 15.061 -0.590 -0.025 0.325  1.117  C7  A1CLU 4  
A1CLU C8  C5  C 0 1 Y N N N N N -0.694 15.229 0.672  -1.289 0.059  1.602  C8  A1CLU 5  
A1CLU C10 C6  C 0 1 Y N N N N N -4.132 15.211 1.412  -4.302 0.068  -0.284 C10 A1CLU 6  
A1CLU O   O1  O 0 1 N N N N N N 1.427  12.695 -1.499 1.656  -1.841 0.962  O   A1CLU 7  
A1CLU C   C7  C 0 1 N N N N N N 0.641  12.440 -2.330 1.576  -1.519 -0.200 C   A1CLU 8  
A1CLU O1  O2  O 0 1 N N N N N N -0.028 11.360 -2.315 0.757  -2.187 -1.026 O1  A1CLU 9  
A1CLU C1  C8  C 0 1 N N R N N N 0.365  13.397 -3.463 2.397  -0.368 -0.721 C1  A1CLU 10 
A1CLU C3  C9  C 0 1 N N N N N N 1.636  15.237 -4.450 3.735  1.441  0.223  C3  A1CLU 11 
A1CLU C2  C10 C 0 1 N N N N N N 1.714  13.768 -4.146 3.591  -0.101 0.219  C2  A1CLU 12 
A1CLU C12 C11 C 0 1 Y N N N N N -2.344 14.792 -1.573 -0.907 0.677  -1.086 C12 A1CLU 13 
A1CLU C11 C12 C 0 1 Y N N N N N -2.896 14.980 -0.299 -2.191 0.410  -0.610 C11 A1CLU 14 
A1CLU N   N1  N 0 1 Y N N N N N -4.212 15.007 0.147  -3.422 0.375  -1.189 N   A1CLU 15 
A1CLU O2  O3  O 0 1 Y N N N N N -2.814 15.310 1.920  -3.705 -0.110 0.905  O2  A1CLU 16 
A1CLU C9  C13 C 0 1 Y N N N N N -2.058 15.183 0.775  -2.379 0.096  0.745  C9  A1CLU 17 
A1CLU H7  H1  H 0 1 N N N N N N 1.464  15.820 -2.382 2.197  2.931  -0.207 H7  A1CLU 18 
A1CLU H8  H2  H 0 1 N N N N N N 0.443  16.769 -3.515 1.830  1.884  1.198  H8  A1CLU 19 
A1CLU H1  H3  H 0 1 N N N N N N -1.075 14.973 -3.855 1.501  1.321  -1.746 H1  A1CLU 20 
A1CLU H9  H4  H 0 1 N N N N N N 0.920  15.090 -0.709 0.822  0.295  1.786  H9  A1CLU 21 
A1CLU H10 H5  H 0 1 N N N N N N -0.068 15.389 1.537  -1.430 -0.178 2.646  H10 A1CLU 22 
A1CLU H11 H6  H 0 1 N N N N N N -5.005 15.300 2.042  -5.362 -0.030 -0.463 H11 A1CLU 23 
A1CLU H2  H7  H 0 1 N N N N N N 0.219  10.845 -1.556 0.250  -2.918 -0.646 H2  A1CLU 24 
A1CLU H   H8  H 0 1 N N N N N N -0.270 12.893 -4.207 2.755  -0.590 -1.726 H   A1CLU 25 
A1CLU H5  H9  H 0 1 N N N N N N 2.638  15.689 -4.486 4.267  1.781  -0.665 H5  A1CLU 26 
A1CLU H6  H10 H 0 1 N N N N N N 1.117  15.419 -5.403 4.238  1.783  1.128  H6  A1CLU 27 
A1CLU H3  H11 H 0 1 N N N N N N 2.555  13.563 -3.467 3.375  -0.467 1.223  H3  A1CLU 28 
A1CLU H4  H12 H 0 1 N N N N N N 1.843  13.192 -5.074 4.495  -0.568 -0.171 H4  A1CLU 29 
A1CLU H12 H13 H 0 1 N N N N N N -2.979 14.602 -2.426 -0.754 0.919  -2.127 H12 A1CLU 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 
A1CLU C   O   DOUB N N 1  
A1CLU O1  C   SING N N 2  
A1CLU C1  C   SING N N 3  
A1CLU C1  C2  SING N N 4  
A1CLU C2  C3  SING N N 5  
A1CLU C3  C4  SING N N 6  
A1CLU C4  C5  SING N N 7  
A1CLU C5  C1  SING N N 8  
A1CLU C6  C5  SING N N 9  
A1CLU C6  C7  DOUB Y N 10 
A1CLU C7  C8  SING Y N 11 
A1CLU C8  C9  DOUB Y N 12 
A1CLU C9  O2  SING Y N 13 
A1CLU O2  C10 SING Y N 14 
A1CLU C10 N   DOUB Y N 15 
A1CLU N   C11 SING Y N 16 
A1CLU C9  C11 SING Y N 17 
A1CLU C11 C12 DOUB Y N 18 
A1CLU C12 C6  SING Y N 19 
A1CLU C4  H7  SING N N 20 
A1CLU C4  H8  SING N N 21 
A1CLU C5  H1  SING N N 22 
A1CLU C7  H9  SING N N 23 
A1CLU C8  H10 SING N N 24 
A1CLU C10 H11 SING N N 25 
A1CLU O1  H2  SING N N 26 
A1CLU C1  H   SING N N 27 
A1CLU C3  H5  SING N N 28 
A1CLU C3  H6  SING N N 29 
A1CLU C2  H3  SING N N 30 
A1CLU C2  H4  SING N N 31 
A1CLU C12 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 
A1CLU SMILES           ACDLabs              14.52   "O=C(O)C1CCCC1c1cc2ncoc2cc1"                                                                                     
A1CLU InChI            InChI                1.06    "InChI=1S/C13H13NO3/c15-13(16)10-3-1-2-9(10)8-4-5-12-11(6-8)14-7-17-12/h4-7,9-10H,1-3H2,(H,15,16)/t9-,10-/m1/s1" 
A1CLU InChIKey         InChI                1.06    CEOXRGWJSDSYHN-NXEZZACHSA-N                                                                                      
A1CLU SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@@H]1CCC[C@@H]1c2ccc3ocnc3c2"                                                                           
A1CLU SMILES           CACTVS               3.385   "OC(=O)[CH]1CCC[CH]1c2ccc3ocnc3c2"                                                                               
A1CLU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1[C@H]3CCC[C@H]3C(=O)O)nco2"                                                                           
A1CLU SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C3CCCC3C(=O)O)nco2"                                                                                   
# 
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 
A1CLU "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2S)-2-(1,3-benzoxazol-5-yl)cyclopentane-1-carboxylic acid"       
A1CLU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},2~{S})-2-(1,3-benzoxazol-5-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 
A1CLU "Create component" 2025-08-05 RCSB 
A1CLU "Initial release"  2025-08-13 RCSB 
# 
