data_A1H32
# 
_chem_comp.id                                    A1H32 
_chem_comp.name                                  "5-phenylmethoxy-1~{H}-indole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 N O" 
_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                        223.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H32 
_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        8RYC 
_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 
A1H32 C14 C1  C 0 1 Y N N N N N 49.721 50.609 -19.628 -3.545 -0.106 -1.198 C14 A1H32 1  
A1H32 C13 C2  C 0 1 Y N N N N N 49.595 50.643 -21.008 -4.852 0.343  -1.197 C13 A1H32 2  
A1H32 C12 C3  C 0 1 Y N N N N N 49.388 49.481 -21.715 -5.506 0.563  0.000  C12 A1H32 3  
A1H32 C11 C4  C 0 1 Y N N N N N 49.311 48.279 -21.046 -4.854 0.333  1.197  C11 A1H32 4  
A1H32 C10 C5  C 0 1 Y N N N N N 49.435 48.243 -19.665 -3.547 -0.118 1.196  C10 A1H32 5  
A1H32 C8  C6  C 0 1 N N N N N N 49.687 49.386 -17.442 -1.469 -0.832 -0.002 C8  A1H32 6  
A1H32 C7  C7  C 0 1 Y N N N N N 43.755 47.876 -15.511 5.296  0.731  -0.003 C7  A1H32 7  
A1H32 C5  C8  C 0 1 Y N N N N N 47.115 48.516 -16.718 1.671  1.041  0.004  C5  A1H32 8  
A1H32 C4  C9  C 0 1 Y N N N N N 45.874 48.163 -16.191 3.038  0.752  0.004  C4  A1H32 9  
A1H32 C9  C10 C 0 1 Y N N N N N 49.631 49.408 -18.941 -2.892 -0.336 -0.001 C9  A1H32 10 
A1H32 N   N1  N 0 1 Y N N N N N 44.491 46.826 -15.022 4.852  -0.563 -0.004 N   A1H32 11 
A1H32 C   C11 C 0 1 Y N N N N N 48.223 47.730 -16.481 0.756  0.008  0.001  C   A1H32 12 
A1H32 O   O1  O 0 1 N N N N N N 49.456 48.044 -16.991 -0.576 0.283  0.001  O   A1H32 13 
A1H32 C1  C12 C 0 1 Y N N N N N 48.129 46.565 -15.717 1.190  -1.316 -0.002 C1  A1H32 14 
A1H32 C2  C13 C 0 1 Y N N N N N 46.908 46.177 -15.187 2.535  -1.612 -0.003 C2  A1H32 15 
A1H32 C3  C14 C 0 1 Y N N N N N 45.807 46.961 -15.417 3.473  -0.586 0.000  C3  A1H32 16 
A1H32 C6  C15 C 0 1 Y N N N N N 44.556 48.703 -16.220 4.251  1.573  0.006  C6  A1H32 17 
A1H32 H12 H1  H 0 1 N N N N N N 49.891 51.526 -19.083 -3.034 -0.282 -2.133 H12 A1H32 18 
A1H32 H11 H2  H 0 1 N N N N N N 49.660 51.586 -21.531 -5.361 0.523  -2.132 H11 A1H32 19 
A1H32 H10 H3  H 0 1 N N N N N N 49.286 49.511 -22.790 -6.528 0.915  0.001  H10 A1H32 20 
A1H32 H9  H4  H 0 1 N N N N N N 49.154 47.364 -21.598 -5.366 0.505  2.133  H9  A1H32 21 
A1H32 H8  H5  H 0 1 N N N N N N 49.378 47.296 -19.148 -3.038 -0.298 2.132  H8  A1H32 22 
A1H32 H6  H6  H 0 1 N N N N N N 50.678 49.724 -17.104 -1.296 -1.439 0.887  H6  A1H32 23 
A1H32 H7  H7  H 0 1 N N N N N N 48.913 50.052 -17.033 -1.295 -1.435 -0.893 H7  A1H32 24 
A1H32 H5  H8  H 0 1 N N N N N N 42.696 48.020 -15.353 6.334  1.030  -0.004 H5  A1H32 25 
A1H32 H3  H9  H 0 1 N N N N N N 47.209 49.411 -17.316 1.333  2.066  0.006  H3  A1H32 26 
A1H32 H   H10 H 0 1 N N N N N N 44.130 46.078 -14.465 5.422  -1.348 -0.006 H   A1H32 27 
A1H32 H1  H11 H 0 1 N N N N N N 49.009 45.965 -15.539 0.466  -2.116 -0.005 H1  A1H32 28 
A1H32 H2  H12 H 0 1 N N N N N N 46.826 45.272 -14.603 2.861  -2.642 -0.005 H2  A1H32 29 
A1H32 H4  H13 H 0 1 N N N N N N 44.251 49.611 -16.719 4.295  2.652  0.009  H4  A1H32 30 
# 
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 
A1H32 C12 C11 DOUB Y N 1  
A1H32 C12 C13 SING Y N 2  
A1H32 C11 C10 SING Y N 3  
A1H32 C13 C14 DOUB Y N 4  
A1H32 C10 C9  DOUB Y N 5  
A1H32 C14 C9  SING Y N 6  
A1H32 C9  C8  SING N N 7  
A1H32 C8  O   SING N N 8  
A1H32 O   C   SING N N 9  
A1H32 C5  C   DOUB Y N 10 
A1H32 C5  C4  SING Y N 11 
A1H32 C   C1  SING Y N 12 
A1H32 C6  C4  SING Y N 13 
A1H32 C6  C7  DOUB Y N 14 
A1H32 C4  C3  DOUB Y N 15 
A1H32 C1  C2  DOUB Y N 16 
A1H32 C7  N   SING Y N 17 
A1H32 C3  C2  SING Y N 18 
A1H32 C3  N   SING Y N 19 
A1H32 C14 H12 SING N N 20 
A1H32 C13 H11 SING N N 21 
A1H32 C12 H10 SING N N 22 
A1H32 C11 H9  SING N N 23 
A1H32 C10 H8  SING N N 24 
A1H32 C8  H6  SING N N 25 
A1H32 C8  H7  SING N N 26 
A1H32 C7  H5  SING N N 27 
A1H32 C5  H3  SING N N 28 
A1H32 N   H   SING N N 29 
A1H32 C1  H1  SING N N 30 
A1H32 C2  H2  SING N N 31 
A1H32 C6  H4  SING N N 32 
# 
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 
A1H32 InChI            InChI                1.06  "InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-6-7-15-13(10-14)8-9-16-15/h1-10,16H,11H2" 
A1H32 InChIKey         InChI                1.06  JCQLPDZCNSVBMS-UHFFFAOYSA-N                                                           
A1H32 SMILES_CANONICAL CACTVS               3.385 "C(Oc1ccc2[nH]ccc2c1)c3ccccc3"                                                        
A1H32 SMILES           CACTVS               3.385 "C(Oc1ccc2[nH]ccc2c1)c3ccccc3"                                                        
A1H32 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc3c(c2)cc[nH]3"                                                      
A1H32 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc3c(c2)cc[nH]3"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H32 
_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        "5-phenylmethoxy-1~{H}-indole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H32 "Create component" 2024-02-08 PDBE 
A1H32 "Initial release"  2025-02-19 RCSB 
# 
