data_A1H3Y
# 
_chem_comp.id                                    A1H3Y 
_chem_comp.name                                  "2-(5-phenylmethoxy-1~{H}-indol-3-yl)ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 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                        267.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3Y 
_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        8RXP 
_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 
A1H3Y C10  C1  C 0 1 Y N N N N N -29.038 15.996 19.598 -0.098 -0.674 -0.014 C10  A1H3Y 1  
A1H3Y C12  C2  C 0 1 N N N N N N -27.124 16.139 18.182 -2.448 -0.974 0.197  C12  A1H3Y 2  
A1H3Y C13  C3  C 0 1 Y N N N N N -27.071 16.796 16.795 -3.729 -0.189 0.081  C13  A1H3Y 3  
A1H3Y C14  C4  C 0 1 Y N N N N N -26.634 18.103 16.653 -4.385 -0.112 -1.133 C14  A1H3Y 4  
A1H3Y C02  C5  C 0 1 N N N N N N -28.718 10.174 21.741 4.114  2.296  0.518  C02  A1H3Y 5  
A1H3Y C03  C6  C 0 1 N N N N N N -28.400 11.632 21.400 4.031  1.447  -0.752 C03  A1H3Y 6  
A1H3Y C04  C7  C 0 1 Y N N N N N -29.602 12.585 21.343 3.646  0.036  -0.388 C04  A1H3Y 7  
A1H3Y C05  C8  C 0 1 Y N N N N N -30.860 12.332 21.876 4.485  -0.992 -0.183 C05  A1H3Y 8  
A1H3Y C07  C9  C 0 1 Y N N N N N -30.913 14.381 20.954 2.425  -1.835 0.132  C07  A1H3Y 9  
A1H3Y C08  C10 C 0 1 Y N N N N N -29.639 13.896 20.759 2.287  -0.473 -0.192 C08  A1H3Y 10 
A1H3Y C09  C11 C 0 1 Y N N N N N -28.693 14.723 20.079 1.017  0.102  -0.263 C09  A1H3Y 11 
A1H3Y C15  C12 C 0 1 Y N N N N N -26.600 18.691 15.387 -5.560 0.609  -1.239 C15  A1H3Y 12 
A1H3Y C16  C13 C 0 1 Y N N N N N -26.990 17.973 14.255 -6.079 1.252  -0.131 C16  A1H3Y 13 
A1H3Y C17  C14 C 0 1 Y N N N N N -27.431 16.665 14.396 -5.423 1.175  1.083  C17  A1H3Y 14 
A1H3Y C18  C15 C 0 1 Y N N N N N -27.471 16.081 15.663 -4.251 0.449  1.191  C18  A1H3Y 15 
A1H3Y C19  C16 C 0 1 Y N N N N N -30.340 16.480 19.799 0.041  -2.021 0.306  C19  A1H3Y 16 
A1H3Y C20  C17 C 0 1 Y N N N N N -31.275 15.688 20.475 1.289  -2.599 0.379  C20  A1H3Y 17 
A1H3Y N06  N1  N 0 1 Y N N N N N -31.628 13.409 21.625 3.774  -2.119 0.129  N06  A1H3Y 18 
A1H3Y O01  O1  O 0 1 N N N N N N -27.607 9.407  21.331 4.478  3.634  0.174  O01  A1H3Y 19 
A1H3Y O11  O2  O 0 1 N N N N N N -28.101 16.809 18.929 -1.338 -0.117 -0.077 O11  A1H3Y 20 
A1H3Y H121 H1  H 0 0 N N N N N N -27.390 15.076 18.084 -2.357 -1.375 1.207  H121 A1H3Y 21 
A1H3Y H122 H2  H 0 0 N N N N N N -26.146 16.228 18.677 -2.459 -1.795 -0.520 H122 A1H3Y 22 
A1H3Y H141 H3  H 0 0 N N N N N N -26.320 18.666 17.520 -3.979 -0.614 -1.999 H141 A1H3Y 23 
A1H3Y H021 H4  H 0 0 N N N N N N -29.622 9.848  21.205 3.145  2.300  1.017  H021 A1H3Y 24 
A1H3Y H022 H5  H 0 0 N N N N N N -28.875 10.064 22.824 4.865  1.876  1.188  H022 A1H3Y 25 
A1H3Y H031 H6  H 0 0 N N N N N N -27.910 11.649 20.415 3.280  1.867  -1.421 H031 A1H3Y 26 
A1H3Y H032 H7  H 0 0 N N N N N N -27.704 12.012 22.162 5.000  1.443  -1.250 H032 A1H3Y 27 
A1H3Y H051 H8  H 0 0 N N N N N N -31.166 11.436 22.396 5.561  -0.938 -0.255 H051 A1H3Y 28 
A1H3Y H091 H9  H 0 0 N N N N N N -27.687 14.360 19.931 0.907  1.147  -0.512 H091 A1H3Y 29 
A1H3Y H151 H10 H 0 0 N N N N N N -26.268 19.713 15.282 -6.072 0.669  -2.188 H151 A1H3Y 30 
A1H3Y H161 H11 H 0 0 N N N N N N -26.949 18.432 13.278 -6.994 1.819  -0.215 H161 A1H3Y 31 
A1H3Y H171 H12 H 0 0 N N N N N N -27.742 16.101 13.529 -5.828 1.677  1.949  H171 A1H3Y 32 
A1H3Y H181 H13 H 0 0 N N N N N N -27.816 15.063 15.770 -3.739 0.389  2.140  H181 A1H3Y 33 
A1H3Y H191 H14 H 0 0 N N N N N N -30.619 17.458 19.434 -0.837 -2.619 0.498  H191 A1H3Y 34 
A1H3Y H201 H15 H 0 0 N N N N N N -32.275 16.061 20.638 1.386  -3.645 0.628  H201 A1H3Y 35 
A1H3Y H061 H16 H 0 0 N N N N N N -32.589 13.494 21.889 4.162  -2.987 0.320  H061 A1H3Y 36 
A1H3Y H011 H17 H 0 0 N N N N N N -27.765 8.491  21.526 4.550  4.230  0.933  H011 A1H3Y 37 
# 
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 
A1H3Y C16 C17  DOUB Y N 1  
A1H3Y C16 C15  SING Y N 2  
A1H3Y C17 C18  SING Y N 3  
A1H3Y C15 C14  DOUB Y N 4  
A1H3Y C18 C13  DOUB Y N 5  
A1H3Y C14 C13  SING Y N 6  
A1H3Y C13 C12  SING N N 7  
A1H3Y C12 O11  SING N N 8  
A1H3Y O11 C10  SING N N 9  
A1H3Y C10 C19  DOUB Y N 10 
A1H3Y C10 C09  SING Y N 11 
A1H3Y C19 C20  SING Y N 12 
A1H3Y C09 C08  DOUB Y N 13 
A1H3Y C20 C07  DOUB Y N 14 
A1H3Y C08 C07  SING Y N 15 
A1H3Y C08 C04  SING Y N 16 
A1H3Y C07 N06  SING Y N 17 
A1H3Y O01 C02  SING N N 18 
A1H3Y C04 C03  SING N N 19 
A1H3Y C04 C05  DOUB Y N 20 
A1H3Y C03 C02  SING N N 21 
A1H3Y N06 C05  SING Y N 22 
A1H3Y C12 H121 SING N N 23 
A1H3Y C12 H122 SING N N 24 
A1H3Y C14 H141 SING N N 25 
A1H3Y C02 H021 SING N N 26 
A1H3Y C02 H022 SING N N 27 
A1H3Y C03 H031 SING N N 28 
A1H3Y C03 H032 SING N N 29 
A1H3Y C05 H051 SING N N 30 
A1H3Y C09 H091 SING N N 31 
A1H3Y C15 H151 SING N N 32 
A1H3Y C16 H161 SING N N 33 
A1H3Y C17 H171 SING N N 34 
A1H3Y C18 H181 SING N N 35 
A1H3Y C19 H191 SING N N 36 
A1H3Y C20 H201 SING N N 37 
A1H3Y N06 H061 SING N N 38 
A1H3Y O01 H011 SING N N 39 
# 
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 
A1H3Y InChI            InChI                1.06  "InChI=1S/C17H17NO2/c19-9-8-14-11-18-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,18-19H,8-9,12H2" 
A1H3Y InChIKey         InChI                1.06  SQAUQUOZCKVQND-UHFFFAOYSA-N                                                                                  
A1H3Y SMILES_CANONICAL CACTVS               3.385 "OCCc1c[nH]c2ccc(OCc3ccccc3)cc12"                                                                            
A1H3Y SMILES           CACTVS               3.385 "OCCc1c[nH]c2ccc(OCc3ccccc3)cc12"                                                                            
A1H3Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc3c(c2)c(c[nH]3)CCO"                                                                        
A1H3Y SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc3c(c2)c(c[nH]3)CCO"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H3Y 
_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-(5-phenylmethoxy-1~{H}-indol-3-yl)ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H3Y "Create component" 2024-02-08 PDBE 
A1H3Y "Initial release"  2025-02-19 RCSB 
# 
