data_A1CDQ
# 
_chem_comp.id                                    A1CDQ 
_chem_comp.name                                  "(3R,4S)-4-phenoxypyrrolidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-21 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        179.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CDQ 
_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        7IB4 
_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 
A1CDQ C5  C1  C 0 1 N N N N N N 4.515  -39.387 54.850 1.513  -1.116 -0.820 C5  A1CDQ 1  
A1CDQ C6  C2  C 0 1 N N S N N N 5.768  -38.987 54.104 1.043  -0.172 0.315  C6  A1CDQ 2  
A1CDQ C8  C3  C 0 1 Y N N N N N 7.635  -40.526 54.436 -1.246 0.345  -0.068 C8  A1CDQ 3  
A1CDQ C10 C4  C 0 1 Y N N N N N 8.313  -42.419 53.141 -3.583 0.823  -0.300 C10 A1CDQ 4  
A1CDQ C13 C5  C 0 1 Y N N N N N 8.725  -40.707 55.273 -1.553 -0.936 0.366  C13 A1CDQ 5  
A1CDQ C11 C6  C 0 1 Y N N N N N 9.397  -42.604 53.974 -3.886 -0.457 0.127  C11 A1CDQ 6  
A1CDQ C12 C7  C 0 1 Y N N N N N 9.604  -41.750 55.035 -2.872 -1.334 0.463  C12 A1CDQ 7  
A1CDQ C2  C8  C 0 1 N N R N N N 5.752  -37.463 54.173 2.338  0.581  0.698  C2  A1CDQ 8  
A1CDQ C3  C9  C 0 1 N N N N N N 4.296  -37.133 53.971 3.487  -0.324 0.215  C3  A1CDQ 9  
A1CDQ C9  C10 C 0 1 Y N N N N N 7.422  -41.380 53.367 -2.266 1.226  -0.398 C9  A1CDQ 10 
A1CDQ N4  N1  N 0 1 N N N N N N 3.596  -38.205 54.746 2.870  -1.531 -0.381 N4  A1CDQ 11 
A1CDQ O1  O1  O 0 1 N N N N N N 6.090  -36.994 55.478 2.391  1.846  0.035  O1  A1CDQ 12 
A1CDQ O7  O2  O 0 1 N N N N N N 6.910  -39.432 54.856 0.051  0.739  -0.163 O7  A1CDQ 13 
A1CDQ H5B H1  H 0 1 N N N N N N 4.057  -40.273 54.386 0.854  -1.980 -0.900 H5B A1CDQ 14 
A1CDQ H5A H2  H 0 1 N N N N N N 4.747  -39.603 55.903 1.562  -0.582 -1.769 H5A A1CDQ 15 
A1CDQ H6  H3  H 0 1 N N N N N N 5.764  -39.350 53.066 0.665  -0.745 1.162  H6  A1CDQ 16 
A1CDQ H10 H4  H 0 1 N N N N N N 8.157  -43.088 52.307 -4.378 1.508  -0.557 H10 A1CDQ 17 
A1CDQ H13 H5  H 0 1 N N N N N N 8.888  -40.039 56.106 -0.761 -1.622 0.628  H13 A1CDQ 18 
A1CDQ H11 H6  H 0 1 N N N N N N 10.083 -43.418 53.794 -4.917 -0.770 0.203  H11 A1CDQ 19 
A1CDQ H12 H7  H 0 1 N N N N N N 10.455 -41.895 55.684 -3.112 -2.332 0.800  H12 A1CDQ 20 
A1CDQ H2  H8  H 0 1 N N N N N N 6.380  -37.021 53.385 2.391  0.718  1.778  H2  A1CDQ 21 
A1CDQ H3A H9  H 0 1 N N N N N N 4.058  -36.136 54.371 4.078  0.197  -0.537 H3A A1CDQ 22 
A1CDQ H3B H10 H 0 1 N N N N N N 4.025  -37.175 52.906 4.117  -0.605 1.058  H3B A1CDQ 23 
A1CDQ H9  H11 H 0 1 N N N N N N 6.572  -41.239 52.716 -2.030 2.226  -0.731 H9  A1CDQ 24 
A1CDQ H4  H12 H 0 1 N N N N N N 3.372  -37.869 55.661 3.418  -1.871 -1.157 H4  A1CDQ 25 
A1CDQ H1  H14 H 0 1 N N N N N N 7.005  -37.180 55.655 3.182  2.363  0.237  H1  A1CDQ 26 
# 
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 
A1CDQ C10 C9  DOUB Y N 1  
A1CDQ C10 C11 SING Y N 2  
A1CDQ C9  C8  SING Y N 3  
A1CDQ C3  C2  SING N N 4  
A1CDQ C3  N4  SING N N 5  
A1CDQ C11 C12 DOUB Y N 6  
A1CDQ C6  C2  SING N N 7  
A1CDQ C6  C5  SING N N 8  
A1CDQ C6  O7  SING N N 9  
A1CDQ C2  O1  SING N N 10 
A1CDQ C8  O7  SING N N 11 
A1CDQ C8  C13 DOUB Y N 12 
A1CDQ N4  C5  SING N N 13 
A1CDQ C12 C13 SING Y N 14 
A1CDQ C5  H5B SING N N 15 
A1CDQ C5  H5A SING N N 16 
A1CDQ C6  H6  SING N N 17 
A1CDQ C10 H10 SING N N 18 
A1CDQ C13 H13 SING N N 19 
A1CDQ C11 H11 SING N N 20 
A1CDQ C12 H12 SING N N 21 
A1CDQ C2  H2  SING N N 22 
A1CDQ C3  H3A SING N N 23 
A1CDQ C3  H3B SING N N 24 
A1CDQ C9  H9  SING N N 25 
A1CDQ N4  H4  SING N N 26 
A1CDQ O1  H1  SING N N 27 
# 
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 
A1CDQ SMILES           ACDLabs              14.52   OC1CNCC1Oc1ccccc1                                                                      
A1CDQ InChI            InChI                1.06    "InChI=1S/C10H13NO2/c12-9-6-11-7-10(9)13-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+/m1/s1" 
A1CDQ InChIKey         InChI                1.06    KSSRVICONDWLSU-ZJUUUORDSA-N                                                            
A1CDQ SMILES_CANONICAL CACTVS               3.385   "O[C@@H]1CNC[C@@H]1Oc2ccccc2"                                                          
A1CDQ SMILES           CACTVS               3.385   "O[CH]1CNC[CH]1Oc2ccccc2"                                                              
A1CDQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)O[C@H]2CNC[C@H]2O"                                                          
A1CDQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)OC2CNCC2O"                                                                  
# 
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 
A1CDQ "SYSTEMATIC NAME" ACDLabs              14.52   "(3R,4S)-4-phenoxypyrrolidin-3-ol"       
A1CDQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},4~{S})-4-phenoxypyrrolidin-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CDQ "Create component" 2025-05-21 RCSB 
A1CDQ "Initial release"  2025-11-05 RCSB 
# 
