data_A1H3Z
# 
_chem_comp.id                                    A1H3Z 
_chem_comp.name                                  "4-(5-phenylmethoxy-1~{H}-indol-3-yl)butan-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-08 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        293.360 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3Z 
_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        8RXL 
_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 
A1H3Z C10 C1  C 0 1 Y N N N N N -34.082 17.048 20.657 -1.702 1.168  -0.175 C10 A1H3Z 1  
A1H3Z C15 C2  C 0 1 Y N N N N N -30.931 20.419 17.025 4.191  -0.083 0.082  C15 A1H3Z 2  
A1H3Z C17 C3  C 0 1 Y N N N N N -29.847 21.536 15.181 5.647  -1.715 1.054  C17 A1H3Z 3  
A1H3Z C20 C4  C 0 1 Y N N N N N -31.832 19.858 16.123 4.820  -0.248 -1.138 C20 A1H3Z 4  
A1H3Z C21 C5  C 0 1 Y N N N N N -33.883 19.559 19.342 0.762  2.324  0.354  C21 A1H3Z 5  
A1H3Z C22 C6  C 0 1 Y N N N N N -35.080 19.165 19.957 -0.377 3.094  0.437  C22 A1H3Z 6  
A1H3Z C01 C7  C 0 1 N N N N N N -33.700 11.055 20.318 -4.887 -3.625 1.148  C01 A1H3Z 7  
A1H3Z C02 C8  C 0 1 N N N N N N -33.219 12.244 21.147 -4.563 -2.604 0.089  C02 A1H3Z 8  
A1H3Z O03 O1  O 0 1 N N N N N N -32.129 12.292 21.617 -4.788 -2.847 -1.072 O03 A1H3Z 9  
A1H3Z C04 C9  C 0 1 N N N N N N -34.226 13.363 21.348 -3.958 -1.280 0.479  C04 A1H3Z 10 
A1H3Z C05 C10 C 0 1 N N N N N N -33.562 14.684 21.656 -3.729 -0.435 -0.776 C05 A1H3Z 11 
A1H3Z C06 C11 C 0 1 Y N N N N N -34.460 15.880 21.360 -3.124 0.889  -0.387 C06 A1H3Z 12 
A1H3Z C07 C12 C 0 1 Y N N N N N -35.775 16.044 21.744 -3.786 2.036  -0.167 C07 A1H3Z 13 
A1H3Z N08 N1  N 0 1 Y N N N N N -36.182 17.245 21.301 -2.905 3.027  0.168  N08 A1H3Z 14 
A1H3Z C09 C13 C 0 1 Y N N N N N -35.169 17.889 20.623 -1.619 2.529  0.172  C09 A1H3Z 15 
A1H3Z C11 C14 C 0 1 Y N N N N N -32.878 17.459 20.034 -0.541 0.395  -0.247 C11 A1H3Z 16 
A1H3Z C12 C15 C 0 1 Y N N N N N -32.766 18.695 19.390 0.683  0.976  0.017  C12 A1H3Z 17 
A1H3Z O13 O2  O 0 1 N N N N N N -31.494 18.920 18.809 1.818  0.230  -0.060 O13 A1H3Z 18 
A1H3Z C14 C16 C 0 1 N N N N N N -30.984 20.182 18.533 3.052  0.895  0.216  C14 A1H3Z 19 
A1H3Z C16 C17 C 0 1 Y N N N N N -29.941 21.260 16.540 4.602  -0.818 1.177  C16 A1H3Z 20 
A1H3Z C18 C18 C 0 1 Y N N N N N -30.737 20.978 14.278 6.280  -1.877 -0.164 C18 A1H3Z 21 
A1H3Z C19 C19 C 0 1 Y N N N N N -31.723 20.137 14.757 5.864  -1.145 -1.261 C19 A1H3Z 22 
A1H3Z H1  H1  H 0 1 N N N N N N -29.069 22.195 14.824 5.969  -2.290 1.910  H1  A1H3Z 23 
A1H3Z H2  H2  H 0 1 N N N N N N -32.616 19.206 16.479 4.495  0.323  -1.995 H2  A1H3Z 24 
A1H3Z H3  H3  H 0 1 N N N N N N -33.816 20.512 18.838 1.725  2.769  0.559  H3  A1H3Z 25 
A1H3Z H4  H4  H 0 1 N N N N N N -35.939 19.820 19.932 -0.304 4.140  0.699  H4  A1H3Z 26 
A1H3Z H5  H5  H 0 1 N N N N N N -32.896 10.307 20.248 -5.906 -3.471 1.503  H5  A1H3Z 27 
A1H3Z H6  H6  H 0 1 N N N N N N -34.579 10.604 20.800 -4.797 -4.627 0.728  H6  A1H3Z 28 
A1H3Z H7  H7  H 0 1 N N N N N N -33.971 11.398 19.309 -4.192 -3.518 1.982  H7  A1H3Z 29 
A1H3Z H8  H8  H 0 1 N N N N N N -34.821 13.472 20.430 -4.635 -0.755 1.152  H8  A1H3Z 30 
A1H3Z H9  H9  H 0 1 N N N N N N -34.888 13.097 22.185 -3.005 -1.450 0.981  H9  A1H3Z 31 
A1H3Z H10 H10 H 0 1 N N N N N N -33.293 14.702 22.722 -3.052 -0.960 -1.450 H10 A1H3Z 32 
A1H3Z H11 H11 H 0 1 N N N N N N -32.650 14.770 21.046 -4.681 -0.265 -1.278 H11 A1H3Z 33 
A1H3Z H12 H12 H 0 1 N N N N N N -36.370 15.335 22.300 -4.857 2.158  -0.243 H12 A1H3Z 34 
A1H3Z H13 H13 H 0 1 N N N N N N -37.097 17.622 21.444 -3.148 3.944  0.372  H13 A1H3Z 35 
A1H3Z H14 H14 H 0 1 N N N N N N -32.023 16.799 20.057 -0.601 -0.651 -0.508 H14 A1H3Z 36 
A1H3Z H15 H15 H 0 1 N N N N N N -29.968 20.261 18.948 3.031  1.292  1.231  H15 A1H3Z 37 
A1H3Z H16 H16 H 0 1 N N N N N N -31.629 20.943 18.997 3.190  1.713  -0.491 H16 A1H3Z 38 
A1H3Z H17 H17 H 0 1 N N N N N N -29.235 21.705 17.226 4.108  -0.692 2.129  H17 A1H3Z 39 
A1H3Z H18 H18 H 0 1 N N N N N N -30.662 21.196 13.223 7.095  -2.578 -0.260 H18 A1H3Z 40 
A1H3Z H19 H19 H 0 1 N N N N N N -32.421 19.688 14.066 6.358  -1.272 -2.213 H19 A1H3Z 41 
# 
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 
A1H3Z C18 C19 DOUB Y N 1  
A1H3Z C18 C17 SING Y N 2  
A1H3Z C19 C20 SING Y N 3  
A1H3Z C17 C16 DOUB Y N 4  
A1H3Z C20 C15 DOUB Y N 5  
A1H3Z C16 C15 SING Y N 6  
A1H3Z C15 C14 SING N N 7  
A1H3Z C14 O13 SING N N 8  
A1H3Z O13 C12 SING N N 9  
A1H3Z C21 C12 DOUB Y N 10 
A1H3Z C21 C22 SING Y N 11 
A1H3Z C12 C11 SING Y N 12 
A1H3Z C22 C09 DOUB Y N 13 
A1H3Z C11 C10 DOUB Y N 14 
A1H3Z C01 C02 SING N N 15 
A1H3Z C09 C10 SING Y N 16 
A1H3Z C09 N08 SING Y N 17 
A1H3Z C10 C06 SING Y N 18 
A1H3Z C02 C04 SING N N 19 
A1H3Z C02 O03 DOUB N N 20 
A1H3Z N08 C07 SING Y N 21 
A1H3Z C04 C05 SING N N 22 
A1H3Z C06 C05 SING N N 23 
A1H3Z C06 C07 DOUB Y N 24 
A1H3Z C17 H1  SING N N 25 
A1H3Z C20 H2  SING N N 26 
A1H3Z C21 H3  SING N N 27 
A1H3Z C22 H4  SING N N 28 
A1H3Z C01 H5  SING N N 29 
A1H3Z C01 H6  SING N N 30 
A1H3Z C01 H7  SING N N 31 
A1H3Z C04 H8  SING N N 32 
A1H3Z C04 H9  SING N N 33 
A1H3Z C05 H10 SING N N 34 
A1H3Z C05 H11 SING N N 35 
A1H3Z C07 H12 SING N N 36 
A1H3Z N08 H13 SING N N 37 
A1H3Z C11 H14 SING N N 38 
A1H3Z C14 H15 SING N N 39 
A1H3Z C14 H16 SING N N 40 
A1H3Z C16 H17 SING N N 41 
A1H3Z C18 H18 SING N N 42 
A1H3Z C19 H19 SING N N 43 
# 
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 
A1H3Z InChI            InChI                1.06  "InChI=1S/C19H19NO2/c1-14(21)7-8-16-12-20-19-10-9-17(11-18(16)19)22-13-15-5-3-2-4-6-15/h2-6,9-12,20H,7-8,13H2,1H3" 
A1H3Z InChIKey         InChI                1.06  ADXXLZSPGLMNER-UHFFFAOYSA-N                                                                                        
A1H3Z SMILES_CANONICAL CACTVS               3.385 "CC(=O)CCc1c[nH]c2ccc(OCc3ccccc3)cc12"                                                                             
A1H3Z SMILES           CACTVS               3.385 "CC(=O)CCc1c[nH]c2ccc(OCc3ccccc3)cc12"                                                                             
A1H3Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)CCc1c[nH]c2c1cc(cc2)OCc3ccccc3"                                                                             
A1H3Z SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)CCc1c[nH]c2c1cc(cc2)OCc3ccccc3"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H3Z 
_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        "4-(5-phenylmethoxy-1~{H}-indol-3-yl)butan-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H3Z "Create component" 2024-02-08 PDBE 
A1H3Z "Initial release"  2025-02-19 RCSB 
# 
