data_A1CLV
# 
_chem_comp.id                                    A1CLV 
_chem_comp.name                                  "(1R,2R)-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                     2025-08-05 
_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                        241.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CLV 
_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        7IJR 
_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 
A1CLV C4  C1  C 0 1 N N N N N N 0.306  16.161 -3.409 -1.963 1.749  -1.285 C4  A1CLV 1  
A1CLV C5  C2  C 0 1 N N R N N N 0.009  15.082 -2.351 -1.515 0.364  -0.786 C5  A1CLV 2  
A1CLV C6  C3  C 0 1 Y N N N N N -1.350 15.193 -1.686 -0.083 0.422  -0.319 C6  A1CLV 3  
A1CLV C7  C4  C 0 1 Y N N N N N -1.443 15.277 -0.320 0.845  -0.388 -0.900 C7  A1CLV 4  
A1CLV C8  C5  C 0 1 Y N N N N N -2.699 15.370 0.333  2.177  -0.334 -0.465 C8  A1CLV 5  
A1CLV C10 C6  C 0 1 Y N N N N N -4.083 15.442 2.285  4.453  -1.032 -0.548 C10 A1CLV 6  
A1CLV C13 C7  C 0 1 Y N N N N N -3.750 15.315 -1.859 1.556  1.387  1.144  C13 A1CLV 7  
A1CLV O1  O1  O 0 1 N N N N N N 1.399  12.883 -1.104 -2.315 -2.178 -0.498 O1  A1CLV 8  
A1CLV C   C8  C 0 1 N N N N N N 0.669  12.643 -2.024 -2.769 -1.471 0.370  C   A1CLV 9  
A1CLV O   O2  O 0 1 N N N N N N 0.123  11.470 -2.216 -3.566 -1.995 1.315  O   A1CLV 10 
A1CLV C1  C9  C 0 1 N N R N N N 0.284  13.709 -3.016 -2.441 -0.000 0.393  C1  A1CLV 11 
A1CLV C3  C10 C 0 1 N N N N N N 1.055  15.450 -4.489 -3.145 2.178  -0.392 C3  A1CLV 12 
A1CLV C2  C11 C 0 1 N N N N N N 1.434  14.081 -3.975 -3.717 0.844  0.149  C2  A1CLV 13 
A1CLV C14 C12 C 0 1 Y N N N N N -2.520 15.232 -2.449 0.272  1.307  0.697  C14 A1CLV 14 
A1CLV C12 C13 C 0 1 Y N N N N N -3.875 15.374 -0.451 2.539  0.563  0.573  C12 A1CLV 15 
A1CLV C11 C14 C 0 1 Y N N N N N -5.110 15.394 0.248  3.879  0.600  0.992  C11 A1CLV 16 
A1CLV N   N1  N 0 1 Y N N N N N -5.216 15.416 1.572  4.764  -0.185 0.424  N   A1CLV 17 
A1CLV C9  C15 C 0 1 Y N N N N N -2.835 15.407 1.740  3.182  -1.144 -1.025 C9  A1CLV 18 
A1CLV H7  H1  H 0 1 N N N N N N 0.920  16.966 -2.978 -1.145 2.463  -1.189 H7  A1CLV 19 
A1CLV H8  H2  H 0 1 N N N N N N -0.630 16.584 -3.802 -2.283 1.686  -2.325 H8  A1CLV 20 
A1CLV H1  H3  H 0 1 N N N N N N 0.763  15.202 -1.559 -1.618 -0.371 -1.583 H1  A1CLV 21 
A1CLV H9  H4  H 0 1 N N N N N N -0.540 15.272 0.272  0.557  -1.067 -1.689 H9  A1CLV 22 
A1CLV H11 H5  H 0 1 N N N N N N -4.164 15.494 3.361  5.229  -1.651 -0.973 H11 A1CLV 23 
A1CLV H13 H6  H 0 1 N N N N N N -4.637 15.336 -2.475 1.816  2.078  1.932  H13 A1CLV 24 
A1CLV H2  H7  H 0 1 N N N N N N 0.398  10.876 -1.528 -3.747 -2.944 1.259  H2  A1CLV 25 
A1CLV H   H8  H 0 1 N N N N N N -0.597 13.393 -3.594 -1.977 0.272  1.341  H   A1CLV 26 
A1CLV H5  H9  H 0 1 N N N N N N 1.962  16.015 -4.748 -2.796 2.804  0.430  H5  A1CLV 27 
A1CLV H6  H10 H 0 1 N N N N N N 0.418  15.350 -5.381 -3.896 2.706  -0.980 H6  A1CLV 28 
A1CLV H3  H11 H 0 1 N N N N N N 2.394  14.117 -3.439 -4.358 0.369  -0.594 H3  A1CLV 29 
A1CLV H4  H12 H 0 1 N N N N N N 1.503  13.358 -4.802 -4.258 1.004  1.081  H4  A1CLV 30 
A1CLV H14 H13 H 0 1 N N N N N N -2.451 15.196 -3.526 -0.484 1.942  1.137  H14 A1CLV 31 
A1CLV H12 H14 H 0 1 N N N N N N -6.021 15.391 -0.333 4.180  1.274  1.780  H12 A1CLV 32 
A1CLV H10 H15 H 0 1 N N N N N N -1.961 15.408 2.374  2.951  -1.841 -1.817 H10 A1CLV 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 
A1CLV O   C   SING N N 1  
A1CLV C1  C   SING N N 2  
A1CLV C1  C2  SING N N 3  
A1CLV C2  C3  SING N N 4  
A1CLV C3  C4  SING N N 5  
A1CLV C4  C5  SING N N 6  
A1CLV C5  C1  SING N N 7  
A1CLV C6  C5  SING N N 8  
A1CLV C6  C7  DOUB Y N 9  
A1CLV C7  C8  SING Y N 10 
A1CLV C8  C9  SING Y N 11 
A1CLV C9  C10 DOUB Y N 12 
A1CLV C10 N   SING Y N 13 
A1CLV N   C11 DOUB Y N 14 
A1CLV C8  C12 DOUB Y N 15 
A1CLV C11 C12 SING Y N 16 
A1CLV C12 C13 SING Y N 17 
A1CLV C13 C14 DOUB Y N 18 
A1CLV C14 C6  SING Y N 19 
A1CLV C   O1  DOUB N N 20 
A1CLV C4  H7  SING N N 21 
A1CLV C4  H8  SING N N 22 
A1CLV C5  H1  SING N N 23 
A1CLV C7  H9  SING N N 24 
A1CLV C10 H11 SING N N 25 
A1CLV C13 H13 SING N N 26 
A1CLV O   H2  SING N N 27 
A1CLV C1  H   SING N N 28 
A1CLV C3  H5  SING N N 29 
A1CLV C3  H6  SING N N 30 
A1CLV C2  H3  SING N N 31 
A1CLV C2  H4  SING N N 32 
A1CLV C14 H14 SING N N 33 
A1CLV C11 H12 SING N N 34 
A1CLV C9  H10 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 
A1CLV SMILES           ACDLabs              14.52   "O=C(O)C1CCCC1c1ccc2cnccc2c1"                                                                                          
A1CLV 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+/m0/s1" 
A1CLV InChIKey         InChI                1.06    XQTQKFJDRRKDSY-UONOGXRCSA-N                                                                                            
A1CLV SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@@H]1CCC[C@H]1c2ccc3cnccc3c2"                                                                                 
A1CLV SMILES           CACTVS               3.385   "OC(=O)[CH]1CCC[CH]1c2ccc3cnccc3c2"                                                                                    
A1CLV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2cnccc2cc1[C@@H]3CCC[C@H]3C(=O)O"                                                                                 
A1CLV 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 
A1CLV "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2R)-2-(isoquinolin-6-yl)cyclopentane-1-carboxylic acid"     
A1CLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},2~{R})-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 
A1CLV "Create component" 2025-08-05 RCSB 
A1CLV "Initial release"  2025-08-13 RCSB 
# 
