data_A1BDU
# 
_chem_comp.id                                    A1BDU 
_chem_comp.name                                  "(1H-indol-5-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-18 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        147.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDU 
_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        9E0E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BDU C02 C1 C 0 1 N N N N N N -41.010 58.219 78.423 2.872  0.272  0.494  C02 A1BDU 1  
A1BDU C03 C2 C 0 1 Y N N N N N -40.335 56.939 77.950 1.413  -0.055 0.306  C03 A1BDU 2  
A1BDU C04 C3 C 0 1 Y N N N N N -40.838 56.260 76.854 0.491  0.954  0.277  C04 A1BDU 3  
A1BDU C05 C4 C 0 1 Y N N N N N -40.222 55.066 76.413 -0.861 0.652  0.103  C05 A1BDU 4  
A1BDU C06 C5 C 0 1 Y N N N N N -39.117 54.583 77.068 -1.268 -0.687 -0.043 C06 A1BDU 5  
A1BDU C08 C6 C 0 1 Y N N N N N -39.516 53.155 75.436 -3.104 0.605  -0.152 C08 A1BDU 6  
A1BDU C09 C7 C 0 1 Y N N N N N -40.475 54.150 75.373 -2.082 1.457  0.026  C09 A1BDU 7  
A1BDU C10 C8 C 0 1 Y N N N N N -38.599 55.286 78.184 -0.313 -1.697 -0.011 C10 A1BDU 8  
A1BDU C11 C9 C 0 1 Y N N N N N -39.208 56.455 78.623 1.017  -1.377 0.157  C11 A1BDU 9  
A1BDU N07 N1 N 0 1 Y N N N N N -38.713 53.432 76.454 -2.636 -0.681 -0.196 N07 A1BDU 10 
A1BDU O01 O1 O 0 1 N N N N N N -40.461 58.633 79.640 3.482  0.481  -0.782 O01 A1BDU 11 
A1BDU H1  H1 H 0 1 N N N N N N -40.862 59.007 77.670 2.968  1.176  1.094  H1  A1BDU 12 
A1BDU H2  H2 H 0 1 N N N N N N -42.087 58.035 78.554 3.367  -0.556 1.002  H2  A1BDU 13 
A1BDU H3  H3 H 0 1 N N N N N N -41.704 56.643 76.334 0.807  1.980  0.390  H3  A1BDU 14 
A1BDU H4  H4 H 0 1 N N N N N N -39.436 52.305 74.775 -4.141 0.891  -0.246 H4  A1BDU 15 
A1BDU H5  H5 H 0 1 N N N N N N -41.277 54.213 74.653 -2.148 2.533  0.100  H5  A1BDU 16 
A1BDU H6  H6 H 0 1 N N N N N N -37.725 54.911 78.696 -0.611 -2.729 -0.122 H6  A1BDU 17 
A1BDU H7  H7 H 0 1 N N N N N N -38.814 56.986 79.477 1.758  -2.162 0.177  H7  A1BDU 18 
A1BDU H8  H8 H 0 1 N N N N N N -37.927 52.879 76.731 -3.187 -1.470 -0.316 H8  A1BDU 19 
A1BDU H9  H9 H 0 1 N N N N N N -40.889 59.432 79.926 4.423  0.695  -0.737 H9  A1BDU 20 
# 
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 
A1BDU C09 C08 DOUB Y N 1  
A1BDU C09 C05 SING Y N 2  
A1BDU C08 N07 SING Y N 3  
A1BDU C05 C04 DOUB Y N 4  
A1BDU C05 C06 SING Y N 5  
A1BDU N07 C06 SING Y N 6  
A1BDU C04 C03 SING Y N 7  
A1BDU C06 C10 DOUB Y N 8  
A1BDU C03 C02 SING N N 9  
A1BDU C03 C11 DOUB Y N 10 
A1BDU C10 C11 SING Y N 11 
A1BDU C02 O01 SING N N 12 
A1BDU C02 H1  SING N N 13 
A1BDU C02 H2  SING N N 14 
A1BDU C04 H3  SING N N 15 
A1BDU C08 H4  SING N N 16 
A1BDU C09 H5  SING N N 17 
A1BDU C10 H6  SING N N 18 
A1BDU C11 H7  SING N N 19 
A1BDU N07 H8  SING N N 20 
A1BDU O01 H9  SING N N 21 
# 
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 
A1BDU SMILES           ACDLabs              14.52   "OCc1cc2cc[NH]c2cc1"                                           
A1BDU InChI            InChI                1.06    "InChI=1S/C9H9NO/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-5,10-11H,6H2" 
A1BDU InChIKey         InChI                1.06    ZSHFWQNPJMUBQU-UHFFFAOYSA-N                                    
A1BDU SMILES_CANONICAL CACTVS               3.385   "OCc1ccc2[nH]ccc2c1"                                           
A1BDU SMILES           CACTVS               3.385   "OCc1ccc2[nH]ccc2c1"                                           
A1BDU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc[nH]2)cc1CO"                                         
A1BDU SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc[nH]2)cc1CO"                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BDU "SYSTEMATIC NAME" ACDLabs              14.52   "(1H-indol-5-yl)methanol"  
A1BDU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1~{H}-indol-5-ylmethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BDU "Create component" 2024-10-18 RCSB 
A1BDU "Initial release"  2024-11-27 RCSB 
# 
