data_A1CLS
# 
_chem_comp.id                                    A1CLS 
_chem_comp.name                                  "(1R,2S)-2-(isoquinolin-6-yl)cyclopentane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 N 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                        241.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CLS 
_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        7IJO 
_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 
A1CLS C4  C1  C 0 1 N N N N N N 0.651  15.365 -3.373 2.480  1.890  0.378  C4  A1CLS 1  
A1CLS C5  C2  C 0 1 N N S N N N -0.283 14.167 -3.625 1.760  0.985  -0.643 C5  A1CLS 2  
A1CLS C6  C3  C 0 1 Y N N N N N -1.471 14.062 -2.694 0.377  0.649  -0.149 C6  A1CLS 3  
A1CLS C7  C4  C 0 1 Y N N N N N -2.473 13.130 -2.945 0.204  0.213  1.163  C7  A1CLS 4  
A1CLS C8  C5  C 0 1 Y N N N N N -3.568 13.037 -2.142 -1.032 -0.099 1.644  C8  A1CLS 5  
A1CLS C10 C6  C 0 1 Y N N N N N -4.840 13.885 -0.168 -3.448 -0.288 1.244  C10 A1CLS 6  
A1CLS C13 C7  C 0 1 Y N N N N N -2.706 14.826 -0.751 -1.974 0.468  -0.531 C13 A1CLS 7  
A1CLS O   O1  O 0 1 N N N N N N 1.236  12.893 -1.236 1.875  -1.929 0.771  O   A1CLS 8  
A1CLS C   C8  C 0 1 N N N N N N 0.756  12.328 -2.175 1.784  -1.493 -0.352 C   A1CLS 9  
A1CLS O1  O2  O 0 1 N N N N N N 0.229  11.146 -2.137 0.955  -2.075 -1.233 O1  A1CLS 10 
A1CLS C1  C9  C 0 1 N N R N N N 0.699  12.965 -3.547 2.602  -0.297 -0.765 C1  A1CLS 11 
A1CLS C3  C10 C 0 1 N N N N N N 1.877  15.033 -4.177 3.952  1.408  0.341  C3  A1CLS 12 
A1CLS C2  C11 C 0 1 N N N N N N 2.067  13.531 -3.994 3.805  -0.126 0.186  C2  A1CLS 13 
A1CLS C14 C12 C 0 1 Y N N N N N -1.586 14.887 -1.608 -0.687 0.781  -0.991 C14 A1CLS 14 
A1CLS C9  C13 C 0 1 Y N N N N N -3.719 13.889 -1.028 -2.150 0.019  0.804  C9  A1CLS 15 
A1CLS C12 C14 C 0 1 Y N N N N N -2.869 15.675 0.363  -3.112 0.584  -1.350 C12 A1CLS 16 
A1CLS C11 C15 C 0 1 Y N N N N N -3.997 15.568 1.113  -4.328 0.262  -0.828 C11 A1CLS 17 
A1CLS N   N1  N 0 1 Y N N N N N -4.982 14.698 0.865  -4.464 -0.161 0.422  N   A1CLS 18 
A1CLS H7  H1  H 0 1 N N N N N N 0.895  15.455 -2.304 2.413  2.935  0.075  H7  A1CLS 19 
A1CLS H8  H2  H 0 1 N N N N N N 0.193  16.301 -3.724 2.057  1.755  1.373  H8  A1CLS 20 
A1CLS H1  H3  H 0 1 N N N N N N -0.655 14.234 -4.658 1.700  1.486  -1.609 H1  A1CLS 21 
A1CLS H9  H4  H 0 1 N N N N N N -2.380 12.468 -3.793 1.064  0.121  1.810  H9  A1CLS 22 
A1CLS H10 H5  H 0 1 N N N N N N -4.330 12.303 -2.360 -1.150 -0.436 2.663  H10 A1CLS 23 
A1CLS H11 H6  H 0 1 N N N N N N -5.629 13.175 -0.366 -3.611 -0.628 2.256  H11 A1CLS 24 
A1CLS H2  H7  H 0 1 N N N N N N 0.284  10.803 -1.253 0.451  -2.840 -0.923 H2  A1CLS 25 
A1CLS H   H8  H 0 1 N N N N N N 0.379  12.208 -4.278 2.951  -0.419 -1.790 H   A1CLS 26 
A1CLS H5  H9  H 0 1 N N N N N N 2.750  15.583 -3.797 4.477  1.834  -0.514 H5  A1CLS 27 
A1CLS H6  H10 H 0 1 N N N N N N 1.723  15.278 -5.238 4.463  1.658  1.270  H6  A1CLS 28 
A1CLS H3  H11 H 0 1 N N N N N N 2.829  13.336 -3.225 3.597  -0.589 1.151  H3  A1CLS 29 
A1CLS H4  H12 H 0 1 N N N N N N 2.377  13.069 -4.943 4.705  -0.552 -0.257 H4  A1CLS 30 
A1CLS H14 H13 H 0 1 N N N N N N -0.802 15.601 -1.402 -0.539 1.123  -2.004 H14 A1CLS 31 
A1CLS H13 H14 H 0 1 N N N N N N -2.109 16.399 0.616  -3.023 0.922  -2.372 H13 A1CLS 32 
A1CLS H12 H15 H 0 1 N N N N N N -4.105 16.226 1.962  -5.206 0.348  -1.451 H12 A1CLS 33 
# 
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 
A1CLS C   O   DOUB N N 1  
A1CLS O1  C   SING N N 2  
A1CLS C1  C   SING N N 3  
A1CLS C1  C2  SING N N 4  
A1CLS C2  C3  SING N N 5  
A1CLS C3  C4  SING N N 6  
A1CLS C4  C5  SING N N 7  
A1CLS C5  C1  SING N N 8  
A1CLS C6  C5  SING N N 9  
A1CLS C6  C7  DOUB Y N 10 
A1CLS C7  C8  SING Y N 11 
A1CLS C8  C9  DOUB Y N 12 
A1CLS C9  C10 SING Y N 13 
A1CLS C10 N   DOUB Y N 14 
A1CLS N   C11 SING Y N 15 
A1CLS C11 C12 DOUB Y N 16 
A1CLS C12 C13 SING Y N 17 
A1CLS C9  C13 SING Y N 18 
A1CLS C13 C14 DOUB Y N 19 
A1CLS C14 C6  SING Y N 20 
A1CLS C4  H7  SING N N 21 
A1CLS C4  H8  SING N N 22 
A1CLS C5  H1  SING N N 23 
A1CLS C7  H9  SING N N 24 
A1CLS C8  H10 SING N N 25 
A1CLS C10 H11 SING N N 26 
A1CLS O1  H2  SING N N 27 
A1CLS C1  H   SING N N 28 
A1CLS C3  H5  SING N N 29 
A1CLS C3  H6  SING N N 30 
A1CLS C2  H3  SING N N 31 
A1CLS C2  H4  SING N N 32 
A1CLS C14 H14 SING N N 33 
A1CLS C12 H13 SING N N 34 
A1CLS C11 H12 SING N N 35 
# 
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 
A1CLS SMILES           ACDLabs              14.52   "O=C(O)C1CCCC1c1ccc2cnccc2c1"                                                                                          
A1CLS InChI            InChI                1.06    "InChI=1S/C15H15NO2/c17-15(18)14-3-1-2-13(14)11-4-5-12-9-16-7-6-10(12)8-11/h4-9,13-14H,1-3H2,(H,17,18)/t13-,14-/m1/s1" 
A1CLS InChIKey         InChI                1.06    XQTQKFJDRRKDSY-ZIAGYGMSSA-N                                                                                            
A1CLS SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@@H]1CCC[C@@H]1c2ccc3cnccc3c2"                                                                                
A1CLS SMILES           CACTVS               3.385   "OC(=O)[CH]1CCC[CH]1c2ccc3cnccc3c2"                                                                                    
A1CLS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2cnccc2cc1[C@H]3CCC[C@H]3C(=O)O"                                                                                  
A1CLS SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2cnccc2cc1C3CCCC3C(=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 
A1CLS "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2S)-2-(isoquinolin-6-yl)cyclopentane-1-carboxylic acid"     
A1CLS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},2~{S})-2-isoquinolin-6-ylcyclopentane-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 
A1CLS "Create component" 2025-08-04 RCSB 
A1CLS "Initial release"  2025-08-13 RCSB 
# 
