data_A1ED0
# 
_chem_comp.id                                    A1ED0 
_chem_comp.name                                  1H-indol-4-ylmethanol 
_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                         "Indole-4-methanol " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-17 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                     A1ED0 
_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        9JYR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ED0 N1 N1 N 0 1 Y N N N N N -39.700 18.135 15.492 2.592  -0.040 0.002  N1 A1ED0 1  
A1ED0 C4 C1 C 0 1 Y N N N N N -37.100 15.703 16.454 -0.392 2.208  -0.006 C4 A1ED0 2  
A1ED0 C5 C2 C 0 1 Y N N N N N -38.024 16.684 16.672 0.952  1.904  -0.004 C5 A1ED0 3  
A1ED0 C6 C3 C 0 1 Y N N N N N -38.728 17.167 15.571 1.359  0.574  0.000  C6 A1ED0 4  
A1ED0 C7 C4 C 0 1 Y N N N N N -40.095 18.263 14.187 2.434  -1.399 0.000  C7 A1ED0 5  
A1ED0 C8 C5 C 0 1 Y N N N N N -39.397 17.394 13.406 1.128  -1.709 -0.003 C8 A1ED0 6  
A1ED0 C1 C6 C 0 1 N N N N N N -37.257 15.094 12.706 -2.011 -1.201 -0.003 C1 A1ED0 7  
A1ED0 C2 C7 C 0 1 Y N N N N N -37.543 15.672 14.066 -0.968 -0.113 0.003  C2 A1ED0 8  
A1ED0 C3 C8 C 0 1 Y N N N N N -36.853 15.209 15.178 -1.346 1.200  0.010  C3 A1ED0 9  
A1ED0 C9 C9 C 0 1 Y N N N N N -38.506 16.680 14.265 0.388  -0.444 0.003  C9 A1ED0 10 
A1ED0 O1 O1 O 0 1 N N N N N N -37.821 13.798 12.569 -3.313 -0.612 -0.001 O1 A1ED0 11 
A1ED0 H1 H1 H 0 1 N N N N N N -40.060 18.661 16.262 3.445  0.423  0.001  H1 A1ED0 12 
A1ED0 H2 H2 H 0 1 N N N N N N -36.549 15.302 17.291 -0.707 3.241  -0.009 H2 A1ED0 13 
A1ED0 H3 H3 H 0 1 N N N N N N -38.203 17.072 17.664 1.686  2.696  -0.006 H3 A1ED0 14 
A1ED0 H4 H4 H 0 1 N N N N N N -40.848 18.951 13.831 3.242  -2.116 0.001  H4 A1ED0 15 
A1ED0 H5 H5 H 0 1 N N N N N N -39.498 17.268 12.338 0.703  -2.701 -0.005 H5 A1ED0 16 
A1ED0 H6 H6 H 0 1 N N N N N N -36.168 15.028 12.566 -1.891 -1.814 -0.896 H6 A1ED0 17 
A1ED0 H7 H7 H 0 1 N N N N N N -37.686 15.755 11.938 -1.893 -1.823 0.884  H7 A1ED0 18 
A1ED0 H8 H8 H 0 1 N N N N N N -36.103 14.443 15.048 -2.395 1.455  0.011  H8 A1ED0 19 
A1ED0 H9 H9 H 0 1 N N N N N N -37.626 13.457 11.704 -4.036 -1.254 -0.005 H9 A1ED0 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 
A1ED0 O1 C1 SING N N 1  
A1ED0 C1 C2 SING N N 2  
A1ED0 C8 C7 DOUB Y N 3  
A1ED0 C8 C9 SING Y N 4  
A1ED0 C2 C9 DOUB Y N 5  
A1ED0 C2 C3 SING Y N 6  
A1ED0 C7 N1 SING Y N 7  
A1ED0 C9 C6 SING Y N 8  
A1ED0 C3 C4 DOUB Y N 9  
A1ED0 N1 C6 SING Y N 10 
A1ED0 C6 C5 DOUB Y N 11 
A1ED0 C4 C5 SING Y N 12 
A1ED0 N1 H1 SING N N 13 
A1ED0 C4 H2 SING N N 14 
A1ED0 C5 H3 SING N N 15 
A1ED0 C7 H4 SING N N 16 
A1ED0 C8 H5 SING N N 17 
A1ED0 C1 H6 SING N N 18 
A1ED0 C1 H7 SING N N 19 
A1ED0 C3 H8 SING N N 20 
A1ED0 O1 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 
A1ED0 InChI            InChI                1.06  "InChI=1S/C9H9NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-5,10-11H,6H2" 
A1ED0 InChIKey         InChI                1.06  BVSGXWCTWBZFEV-UHFFFAOYSA-N                                    
A1ED0 SMILES_CANONICAL CACTVS               3.385 "OCc1cccc2[nH]ccc12"                                           
A1ED0 SMILES           CACTVS               3.385 "OCc1cccc2[nH]ccc12"                                           
A1ED0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2cc[nH]c2c1)CO"                                         
A1ED0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2cc[nH]c2c1)CO"                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1ED0 
_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        "1~{H}-indol-4-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 
A1ED0 "Create component" 2024-10-17 PDBC 
A1ED0 "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ED0 
_pdbx_chem_comp_synonyms.name         "Indole-4-methanol " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
