data_A1H3P
# 
_chem_comp.id                                    A1H3P 
_chem_comp.name                                  "(2~{S})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 F O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-05 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        238.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3P 
_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        8RW8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H3P C14  C1  C 0 1 Y N N N N N 7.315 -0.991 -19.171 2.206  -0.507 0.171  C14  A1H3P 1  
A1H3P C11  C2  C 0 1 N N N N N N 6.463 -4.334 -12.798 -4.070 -0.470 0.592  C11  A1H3P 2  
A1H3P C13  C3  C 0 1 Y N N N N N 7.073 -0.927 -17.807 0.848  -0.805 -0.023 C13  A1H3P 3  
A1H3P C01  C4  C 0 1 N N N N N N 6.972 -2.577 -22.178 4.772  1.245  -0.812 C01  A1H3P 4  
A1H3P C02  C5  C 0 1 N N N N N N 8.182 -2.289 -21.262 4.075  1.135  0.546  C02  A1H3P 5  
A1H3P C03  C6  C 0 1 Y N N N N N 7.862 -2.183 -19.754 2.617  0.815  0.338  C03  A1H3P 6  
A1H3P C04  C7  C 0 1 Y N N N N N 8.153 -3.263 -18.921 1.684  1.829  0.312  C04  A1H3P 7  
A1H3P C05  C8  C 0 1 Y N N N N N 7.904 -3.198 -17.554 0.341  1.539  0.121  C05  A1H3P 8  
A1H3P C06  C9  C 0 1 Y N N N N N 7.361 -2.042 -16.974 -0.081 0.233  -0.047 C06  A1H3P 9  
A1H3P C08  C10 C 0 1 N N N N N N 7.126 -3.193 -14.930 -2.296 1.075  -0.248 C08  A1H3P 10 
A1H3P C09  C11 C 0 1 N N S N N N 6.378 -3.051 -13.568 -3.725 0.578  -0.469 C09  A1H3P 11 
A1H3P C15  C12 C 0 1 Y N N N N N 6.882 0.329  -19.676 2.900  -1.800 0.138  C15  A1H3P 12 
A1H3P C16  C13 C 0 1 Y N N N N N 6.426 1.069  -18.574 1.954  -2.727 -0.064 C16  A1H3P 13 
A1H3P F10  F1  F 0 1 N N N N N N 5.059 -2.840 -13.794 -3.828 0.005  -1.741 F10  A1H3P 14 
A1H3P O07  O1  O 0 1 N N N N N N 7.102 -1.953 -15.590 -1.400 -0.038 -0.234 O07  A1H3P 15 
A1H3P O12  O2  O 0 1 N N N N N N 6.792 -3.980 -11.489 -3.853 0.080  1.893  O12  A1H3P 16 
A1H3P O17  O3  O 0 1 Y N N N N N 6.552 0.307  -17.472 0.746  -2.144 -0.153 O17  A1H3P 17 
A1H3P H111 H1  H 0 0 N N N N N N 5.496 -4.857 -12.820 -5.116 -0.760 0.490  H111 A1H3P 18 
A1H3P H112 H2  H 0 0 N N N N N N 7.241 -4.984 -13.224 -3.436 -1.346 0.457  H112 A1H3P 19 
A1H3P H013 H3  H 0 0 N N N N N N 7.308 -2.632 -23.224 5.826  1.476  -0.661 H013 A1H3P 20 
A1H3P H012 H4  H 0 0 N N N N N N 6.513 -3.534 -21.889 4.679  0.299  -1.345 H012 A1H3P 21 
A1H3P H011 H5  H 0 0 N N N N N N 6.232 -1.770 -22.073 4.306  2.039  -1.395 H011 A1H3P 22 
A1H3P H021 H6  H 0 0 N N N N N N 8.911 -3.101 -21.398 4.541  0.341  1.130  H021 A1H3P 23 
A1H3P H022 H7  H 0 0 N N N N N N 8.630 -1.337 -21.581 4.167  2.080  1.080  H022 A1H3P 24 
A1H3P H041 H8  H 0 0 N N N N N N 8.577 -4.162 -19.343 2.000  2.853  0.441  H041 A1H3P 25 
A1H3P H051 H9  H 0 0 N N N N N N 8.132 -4.050 -16.930 -0.382 2.341  0.102  H051 A1H3P 26 
A1H3P H082 H10 H 0 0 N N N N N N 6.625 -3.952 -15.550 -2.019 1.755  -1.054 H082 A1H3P 27 
A1H3P H081 H11 H 0 0 N N N N N N 8.168 -3.496 -14.750 -2.237 1.600  0.706  H081 A1H3P 28 
A1H3P H091 H12 H 0 0 N N N N N N 6.835 -2.235 -12.989 -4.418 1.416  -0.390 H091 A1H3P 29 
A1H3P H151 H13 H 0 0 N N N N N N 6.911 0.662  -20.703 3.961  -1.970 0.252  H151 A1H3P 30 
A1H3P H161 H14 H 0 0 N N N N N N 6.040 2.077  -18.605 2.135  -3.789 -0.140 H161 A1H3P 31 
A1H3P H121 H15 H 0 0 N N N N N N 6.859 -4.763 -10.956 -4.052 -0.530 2.616  H121 A1H3P 32 
# 
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 
A1H3P C01 C02  SING N N 1  
A1H3P C02 C03  SING N N 2  
A1H3P C03 C14  DOUB Y N 3  
A1H3P C03 C04  SING Y N 4  
A1H3P C15 C14  SING Y N 5  
A1H3P C15 C16  DOUB Y N 6  
A1H3P C14 C13  SING Y N 7  
A1H3P C04 C05  DOUB Y N 8  
A1H3P C16 O17  SING Y N 9  
A1H3P C13 O17  SING Y N 10 
A1H3P C13 C06  DOUB Y N 11 
A1H3P C05 C06  SING Y N 12 
A1H3P C06 O07  SING N N 13 
A1H3P O07 C08  SING N N 14 
A1H3P C08 C09  SING N N 15 
A1H3P F10 C09  SING N N 16 
A1H3P C09 C11  SING N N 17 
A1H3P C11 O12  SING N N 18 
A1H3P C11 H111 SING N N 19 
A1H3P C11 H112 SING N N 20 
A1H3P C01 H013 SING N N 21 
A1H3P C01 H012 SING N N 22 
A1H3P C01 H011 SING N N 23 
A1H3P C02 H021 SING N N 24 
A1H3P C02 H022 SING N N 25 
A1H3P C04 H041 SING N N 26 
A1H3P C05 H051 SING N N 27 
A1H3P C08 H082 SING N N 28 
A1H3P C08 H081 SING N N 29 
A1H3P C09 H091 SING N N 30 
A1H3P C15 H151 SING N N 31 
A1H3P C16 H161 SING N N 32 
A1H3P O12 H121 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 
A1H3P InChI            InChI                1.06  "InChI=1S/C13H15FO3/c1-2-9-3-4-12(17-8-10(14)7-15)13-11(9)5-6-16-13/h3-6,10,15H,2,7-8H2,1H3/t10-/m0/s1" 
A1H3P InChIKey         InChI                1.06  JHNOWMZIFWNJQX-JTQLQIEISA-N                                                                             
A1H3P SMILES_CANONICAL CACTVS               3.385 "CCc1ccc(OC[C@@H](F)CO)c2occc12"                                                                        
A1H3P SMILES           CACTVS               3.385 "CCc1ccc(OC[CH](F)CO)c2occc12"                                                                          
A1H3P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccc(c2c1cco2)OC[C@H](CO)F"                                                                         
A1H3P SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1ccc(c2c1cco2)OCC(CO)F"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H3P 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-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 
A1H3P "Create component" 2024-02-05 PDBE 
A1H3P "Initial release"  2025-02-05 RCSB 
# 
