data_A1CLR
# 
_chem_comp.id                                    A1CLR 
_chem_comp.name                                  "(1R,2S)-2-(1H-indazol-4-yl)cyclopentane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-04 
_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                        230.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CLR 
_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        7IJN 
_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 
A1CLR N1  N1  N 0 1 Y N N N N N 22.951 45.461 7.653  3.285  -1.401 -0.929 N1  A1CLR 1  
A1CLR C4  C1  C 0 1 N N N N N N 21.302 50.301 10.538 -1.817 -1.574 1.254  C4  A1CLR 2  
A1CLR C5  C2  C 0 1 N N S N N N 22.162 49.333 9.718  -1.023 -1.125 0.010  C5  A1CLR 3  
A1CLR C6  C3  C 0 1 Y N N N N N 22.187 47.908 10.240 0.137  -0.256 0.423  C6  A1CLR 4  
A1CLR C7  C4  C 0 1 Y N N N N N 21.901 47.600 11.571 -0.070 0.829  1.225  C7  A1CLR 5  
A1CLR C8  C5  C 0 1 Y N N N N N 21.924 46.289 12.039 0.993  1.635  1.614  C8  A1CLR 6  
A1CLR C10 C6  C 0 1 Y N N N N N 22.483 45.522 9.856  2.508  0.262  0.381  C10 A1CLR 7  
A1CLR O   O1  O 0 1 N N N N N N 25.416 48.561 9.907  -1.939 1.980  -0.357 O   A1CLR 8  
A1CLR C   C7  C 0 1 N N N N N N 24.644 49.347 10.410 -1.493 1.089  -1.041 C   A1CLR 9  
A1CLR O1  O2  O 0 1 N N N N N N 24.662 49.663 11.660 -0.548 1.355  -1.957 O1  A1CLR 10 
A1CLR C1  C8  C 0 1 N N R N N N 23.545 50.034 9.627  -1.998 -0.319 -0.867 C1  A1CLR 11 
A1CLR C3  C9  C 0 1 N N N N N N 21.732 51.621 10.017 -3.294 -1.558 0.788  C3  A1CLR 12 
A1CLR C2  C10 C 0 1 N N N N N N 23.250 51.506 10.015 -3.351 -0.308 -0.125 C2  A1CLR 13 
A1CLR C12 C11 C 0 1 Y N N N N N 22.479 46.844 9.377  1.432  -0.557 -0.013 C12 A1CLR 14 
A1CLR C11 C12 C 0 1 Y N N N N N 22.773 46.721 7.999  2.001  -1.606 -0.852 C11 A1CLR 15 
A1CLR N   N2  N 0 1 Y N N N N N 22.764 44.728 8.787  3.636  -0.268 -0.188 N   A1CLR 16 
A1CLR C9  C13 C 0 1 Y N N N N N 22.210 45.235 11.189 2.266  1.362  1.201  C9  A1CLR 17 
A1CLR H8  H1  H 0 1 N N N N N N 21.513 50.209 11.614 -1.521 -2.580 1.552  H8  A1CLR 18 
A1CLR H9  H2  H 0 1 N N N N N N 20.230 50.132 10.359 -1.666 -0.874 2.076  H9  A1CLR 19 
A1CLR H1  H3  H 0 1 N N N N N N 21.745 49.306 8.700  -0.661 -1.995 -0.537 H1  A1CLR 20 
A1CLR H10 H4  H 0 1 N N N N N N 21.656 48.399 12.255 -1.070 1.062  1.562  H10 A1CLR 21 
A1CLR H11 H5  H 0 1 N N N N N N 21.716 46.092 13.080 0.810  2.490  2.249  H11 A1CLR 22 
A1CLR H3  H6  H 0 1 N N N N N N 25.360 49.189 12.097 -0.256 2.274  -2.032 H3  A1CLR 23 
A1CLR H   H7  H 0 1 N N N N N N 23.840 50.031 8.567  -2.109 -0.799 -1.839 H   A1CLR 24 
A1CLR H6  H8  H 0 1 N N N N N N 21.397 52.435 10.677 -3.531 -2.460 0.224  H6  A1CLR 25 
A1CLR H7  H9  H 0 1 N N N N N N 21.346 51.790 9.001  -3.966 -1.449 1.640  H7  A1CLR 26 
A1CLR H4  H10 H 0 1 N N N N N N 23.655 51.731 11.013 -3.450 0.598  0.474  H4  A1CLR 27 
A1CLR H5  H11 H 0 1 N N N N N N 23.688 52.195 9.278  -4.175 -0.390 -0.833 H5  A1CLR 28 
A1CLR H13 H12 H 0 1 N N N N N N 22.843 47.555 7.316  1.456  -2.409 -1.326 H13 A1CLR 29 
A1CLR H2  H13 H 0 1 N N N N N N 22.826 43.731 8.828  4.534  0.087  -0.093 H2  A1CLR 30 
A1CLR H12 H14 H 0 1 N N N N N N 22.221 44.218 11.551 3.083  1.998  1.509  H12 A1CLR 31 
# 
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 
A1CLR C   O   DOUB N N 1  
A1CLR O1  C   SING N N 2  
A1CLR C1  C   SING N N 3  
A1CLR C1  C2  SING N N 4  
A1CLR C2  C3  SING N N 5  
A1CLR C3  C4  SING N N 6  
A1CLR C4  C5  SING N N 7  
A1CLR C5  C1  SING N N 8  
A1CLR C6  C5  SING N N 9  
A1CLR C6  C7  DOUB Y N 10 
A1CLR C7  C8  SING Y N 11 
A1CLR C8  C9  DOUB Y N 12 
A1CLR C9  C10 SING Y N 13 
A1CLR C10 N   SING Y N 14 
A1CLR N   N1  SING Y N 15 
A1CLR N1  C11 DOUB Y N 16 
A1CLR C11 C12 SING Y N 17 
A1CLR C12 C6  SING Y N 18 
A1CLR C10 C12 DOUB Y N 19 
A1CLR C4  H8  SING N N 20 
A1CLR C4  H9  SING N N 21 
A1CLR C5  H1  SING N N 22 
A1CLR C7  H10 SING N N 23 
A1CLR C8  H11 SING N N 24 
A1CLR O1  H3  SING N N 25 
A1CLR C1  H   SING N N 26 
A1CLR C3  H6  SING N N 27 
A1CLR C3  H7  SING N N 28 
A1CLR C2  H4  SING N N 29 
A1CLR C2  H5  SING N N 30 
A1CLR C11 H13 SING N N 31 
A1CLR N   H2  SING N N 32 
A1CLR C9  H12 SING N N 33 
# 
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 
A1CLR SMILES           ACDLabs              14.52   "O=C(O)C1CCCC1c1cccc2[NH]ncc12"                                                                                                
A1CLR InChI            InChI                1.06    "InChI=1S/C13H14N2O2/c16-13(17)10-5-1-3-8(10)9-4-2-6-12-11(9)7-14-15-12/h2,4,6-8,10H,1,3,5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1" 
A1CLR InChIKey         InChI                1.06    AMQYBXLXVKKGJJ-PSASIEDQSA-N                                                                                                    
A1CLR SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@@H]1CCC[C@@H]1c2cccc3[nH]ncc23"                                                                                      
A1CLR SMILES           CACTVS               3.385   "OC(=O)[CH]1CCC[CH]1c2cccc3[nH]ncc23"                                                                                          
A1CLR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2cn[nH]c2c1)[C@H]3CCC[C@H]3C(=O)O"                                                                                      
A1CLR SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2cn[nH]c2c1)C3CCCC3C(=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 
A1CLR "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2S)-2-(1H-indazol-4-yl)cyclopentane-1-carboxylic acid"          
A1CLR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},2~{S})-2-(1~{H}-indazol-4-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 
A1CLR "Create component" 2025-08-04 RCSB 
A1CLR "Initial release"  2025-08-13 RCSB 
# 
