data_A1H3Q
# 
_chem_comp.id                                    A1H3Q 
_chem_comp.name                                  "(2~{R})-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                     A1H3Q 
_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 
A1H3Q C01  C1  C 0 1 N N N N N N 6.972 -1.523 -22.078 -4.761 -1.547 -0.617 C01  A1H3Q 1  
A1H3Q C02  C2  C 0 1 N N N N N N 8.037 -2.205 -21.222 -4.019 -1.293 0.697  C02  A1H3Q 2  
A1H3Q C03  C3  C 0 1 Y N N N N N 7.721 -2.075 -19.744 -2.601 -0.877 0.401  C03  A1H3Q 3  
A1H3Q C04  C4  C 0 1 Y N N N N N 7.920 -3.217 -18.931 -1.593 -1.815 0.389  C04  A1H3Q 4  
A1H3Q C05  C5  C 0 1 Y N N N N N 7.664 -3.168 -17.583 -0.287 -1.436 0.117  C05  A1H3Q 5  
A1H3Q C06  C6  C 0 1 Y N N N N N 7.214 -1.980 -16.986 0.023  -0.113 -0.146 C06  A1H3Q 6  
A1H3Q C08  C7  C 0 1 N N N N N N 7.356 -2.821 -14.655 2.287  -0.794 -0.402 C08  A1H3Q 7  
A1H3Q C09  C8  C 0 1 N N R N N N 6.127 -3.307 -13.818 3.662  -0.203 -0.719 C09  A1H3Q 8  
A1H3Q C11  C9  C 0 1 N N N N N N 6.609 -3.810 -12.462 3.967  0.932  0.261  C11  A1H3Q 9  
A1H3Q C13  C10 C 0 1 Y N N N N N 7.023 -0.843 -17.791 -0.984 0.850  -0.138 C13  A1H3Q 10 
A1H3Q C14  C11 C 0 1 Y N N N N N 7.274 -0.890 -19.155 -2.305 0.460  0.133  C14  A1H3Q 11 
A1H3Q C15  C12 C 0 1 Y N N N N N 6.961 0.424  -19.594 -3.101 1.691  0.058  C15  A1H3Q 12 
A1H3Q C16  C13 C 0 1 Y N N N N N 6.561 1.154  -18.513 -2.241 2.674  -0.243 C16  A1H3Q 13 
A1H3Q F10  F1  F 0 1 N N N N N N 5.226 -2.304 -13.650 4.637  -1.198 -0.599 F10  A1H3Q 14 
A1H3Q O07  O1  O 0 1 N N N N N N 6.916 -1.833 -15.561 1.307  0.246  -0.411 O07  A1H3Q 15 
A1H3Q O12  O2  O 0 1 N N N N N N 6.401 -5.216 -12.443 3.850  0.449  1.600  O12  A1H3Q 16 
A1H3Q O17  O3  O 0 1 Y N N N N N 6.611 0.371  -17.448 -0.995 2.181  -0.351 O17  A1H3Q 17 
A1H3Q H012 H1  H 0 0 N N N N N N 7.229 -1.635 -23.142 -4.257 -2.339 -1.171 H012 A1H3Q 18 
A1H3Q H013 H2  H 0 0 N N N N N N 5.994 -1.989 -21.886 -5.786 -1.848 -0.403 H013 A1H3Q 19 
A1H3Q H011 H3  H 0 0 N N N N N N 6.925 -0.454 -21.822 -4.767 -0.634 -1.212 H011 A1H3Q 20 
A1H3Q H021 H4  H 0 0 N N N N N N 8.081 -3.272 -21.487 -4.522 -0.501 1.252  H021 A1H3Q 21 
A1H3Q H022 H5  H 0 0 N N N N N N 9.012 -1.737 -21.423 -4.012 -2.206 1.293  H022 A1H3Q 22 
A1H3Q H041 H6  H 0 0 N N N N N N 8.276 -4.135 -19.375 -1.820 -2.851 0.593  H041 A1H3Q 23 
A1H3Q H051 H7  H 0 0 N N N N N N 7.810 -4.050 -16.977 0.496  -2.180 0.110  H051 A1H3Q 24 
A1H3Q H082 H8  H 0 0 N N N N N N 7.786 -3.668 -15.209 2.031  -1.541 -1.153 H082 A1H3Q 25 
A1H3Q H081 H9  H 0 0 N N N N N N 8.118 -2.397 -13.984 2.311  -1.262 0.582  H081 A1H3Q 26 
A1H3Q H091 H10 H 0 0 N N N N N N 5.669 -4.151 -14.355 3.664  0.186  -1.737 H091 A1H3Q 27 
A1H3Q H112 H11 H 0 0 N N N N N N 7.678 -3.584 -12.333 4.981  1.294  0.092  H112 A1H3Q 28 
A1H3Q H111 H12 H 0 0 N N N N N N 6.034 -3.332 -11.655 3.260  1.747  0.105  H111 A1H3Q 29 
A1H3Q H151 H13 H 0 0 N N N N N N 7.028 0.784  -20.610 -4.165 1.786  0.213  H151 A1H3Q 30 
A1H3Q H161 H14 H 0 0 N N N N N N 6.257 2.190  -18.525 -2.509 3.712  -0.371 H161 A1H3Q 31 
A1H3Q H121 H15 H 0 0 N N N N N N 6.691 -5.568 -11.610 4.030  1.116  2.276  H121 A1H3Q 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 
A1H3Q C01 C02  SING N N 1  
A1H3Q C02 C03  SING N N 2  
A1H3Q C03 C14  DOUB Y N 3  
A1H3Q C03 C04  SING Y N 4  
A1H3Q C15 C14  SING Y N 5  
A1H3Q C15 C16  DOUB Y N 6  
A1H3Q C14 C13  SING Y N 7  
A1H3Q C04 C05  DOUB Y N 8  
A1H3Q C16 O17  SING Y N 9  
A1H3Q C13 O17  SING Y N 10 
A1H3Q C13 C06  DOUB Y N 11 
A1H3Q C05 C06  SING Y N 12 
A1H3Q C06 O07  SING N N 13 
A1H3Q O07 C08  SING N N 14 
A1H3Q C08 C09  SING N N 15 
A1H3Q C09 F10  SING N N 16 
A1H3Q C09 C11  SING N N 17 
A1H3Q C11 O12  SING N N 18 
A1H3Q C01 H012 SING N N 19 
A1H3Q C01 H013 SING N N 20 
A1H3Q C01 H011 SING N N 21 
A1H3Q C02 H021 SING N N 22 
A1H3Q C02 H022 SING N N 23 
A1H3Q C04 H041 SING N N 24 
A1H3Q C05 H051 SING N N 25 
A1H3Q C08 H082 SING N N 26 
A1H3Q C08 H081 SING N N 27 
A1H3Q C09 H091 SING N N 28 
A1H3Q C11 H112 SING N N 29 
A1H3Q C11 H111 SING N N 30 
A1H3Q C15 H151 SING N N 31 
A1H3Q C16 H161 SING N N 32 
A1H3Q 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 
A1H3Q 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-/m1/s1" 
A1H3Q InChIKey         InChI                1.06  JHNOWMZIFWNJQX-SNVBAGLBSA-N                                                                             
A1H3Q SMILES_CANONICAL CACTVS               3.385 "CCc1ccc(OC[C@H](F)CO)c2occc12"                                                                         
A1H3Q SMILES           CACTVS               3.385 "CCc1ccc(OC[CH](F)CO)c2occc12"                                                                          
A1H3Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccc(c2c1cco2)OC[C@@H](CO)F"                                                                        
A1H3Q SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1ccc(c2c1cco2)OCC(CO)F"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H3Q 
_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~{R})-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 
A1H3Q "Create component" 2024-02-05 PDBE 
A1H3Q "Initial release"  2025-02-05 RCSB 
# 
