data_A1ED4
# 
_chem_comp.id                                    A1ED4 
_chem_comp.name                                  3H-benzimidazol-5-ylmethanol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1H-benzimidazol-5-ylmethanol 
_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                        148.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ED4 
_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        9JZ3 
_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 
A1ED4 N1 N1 N 0 1 Y N N N N N -39.755 18.245 15.970 2.612  -0.726 0.204  N1 A1ED4 1  
A1ED4 C4 C1 C 0 1 Y N N N N N -39.480 17.312 13.920 0.877  0.626  -0.099 C4 A1ED4 2  
A1ED4 C5 C2 C 0 1 Y N N N N N -38.960 17.392 15.214 1.263  -0.716 0.050  C5 A1ED4 3  
A1ED4 C6 C3 C 0 1 Y N N N N N -40.699 18.642 15.144 3.065  0.493  0.160  C6 A1ED4 4  
A1ED4 C7 C4 C 0 1 Y N N N N N -37.822 16.666 15.554 0.289  -1.719 0.019  C7 A1ED4 5  
A1ED4 C8 C5 C 0 1 Y N N N N N -37.233 15.894 14.582 -1.024 -1.387 -0.157 C8 A1ED4 6  
A1ED4 C1 C6 C 0 1 N N N N N N -37.058 14.939 12.263 -2.860 0.282  -0.497 C1 A1ED4 7  
A1ED4 C2 C7 C 0 1 Y N N N N N -37.746 15.807 13.283 -1.405 -0.061 -0.305 C2 A1ED4 8  
A1ED4 C3 C8 C 0 1 Y N N N N N -38.886 16.520 12.944 -0.463 0.945  -0.276 C3 A1ED4 9  
A1ED4 N2 N2 N 0 1 Y N N N N N -40.590 18.124 13.912 2.039  1.367  -0.025 N2 A1ED4 10 
A1ED4 O1 O1 O 0 1 N N N N N N -37.405 13.574 12.407 -3.472 0.496  0.776  O1 A1ED4 11 
A1ED4 H2 H2 H 0 1 N N N N N N -41.488 19.321 15.431 4.105  0.770  0.257  H2 A1ED4 12 
A1ED4 H3 H3 H 0 1 N N N N N N -37.414 16.708 16.553 0.575  -2.754 0.132  H3 A1ED4 13 
A1ED4 H4 H4 H 0 1 N N N N N N -36.343 15.335 14.829 -1.773 -2.165 -0.181 H4 A1ED4 14 
A1ED4 H5 H5 H 0 1 N N N N N N -35.970 15.043 12.384 -2.943 1.189  -1.097 H5 A1ED4 15 
A1ED4 H6 H6 H 0 1 N N N N N N -37.349 15.275 11.257 -3.362 -0.539 -1.008 H6 A1ED4 16 
A1ED4 H7 H7 H 0 1 N N N N N N -39.301 16.462 11.949 -0.765 1.975  -0.391 H7 A1ED4 17 
A1ED4 H8 H8 H 0 1 N N N N N N -41.198 18.295 13.137 2.112  2.332  -0.093 H8 A1ED4 18 
A1ED4 H9 H9 H 0 1 N N N N N N -36.953 13.061 11.748 -4.411 0.721  0.729  H9 A1ED4 19 
# 
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 
A1ED4 C1 O1 SING N N 1  
A1ED4 C1 C2 SING N N 2  
A1ED4 C3 C2 DOUB Y N 3  
A1ED4 C3 C4 SING Y N 4  
A1ED4 C2 C8 SING Y N 5  
A1ED4 N2 C4 SING Y N 6  
A1ED4 N2 C6 SING Y N 7  
A1ED4 C4 C5 DOUB Y N 8  
A1ED4 C8 C7 DOUB Y N 9  
A1ED4 C6 N1 DOUB Y N 10 
A1ED4 C5 C7 SING Y N 11 
A1ED4 C5 N1 SING Y N 12 
A1ED4 C6 H2 SING N N 13 
A1ED4 C7 H3 SING N N 14 
A1ED4 C8 H4 SING N N 15 
A1ED4 C1 H5 SING N N 16 
A1ED4 C1 H6 SING N N 17 
A1ED4 C3 H7 SING N N 18 
A1ED4 N2 H8 SING N N 19 
A1ED4 O1 H9 SING N N 20 
# 
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 
A1ED4 InChI            InChI                1.06  "InChI=1S/C8H8N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-3,5,11H,4H2,(H,9,10)" 
A1ED4 InChIKey         InChI                1.06  ITPDIGZAMXKBCF-UHFFFAOYSA-N                                             
A1ED4 SMILES_CANONICAL CACTVS               3.385 "OCc1ccc2nc[nH]c2c1"                                                    
A1ED4 SMILES           CACTVS               3.385 "OCc1ccc2nc[nH]c2c1"                                                    
A1ED4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CO)[nH]cn2"                                                  
A1ED4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CO)[nH]cn2"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1ED4 
_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        "3~{H}-benzimidazol-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 
A1ED4 "Create component" 2024-10-17 PDBC 
A1ED4 "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ED4 
_pdbx_chem_comp_synonyms.name         1H-benzimidazol-5-ylmethanol 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
