data_A1ERZ
# 
_chem_comp.id                                    A1ERZ 
_chem_comp.name                                  "(1~{S})-1-(1~{H}-benzimidazol-2-yl)ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-16 
_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                        162.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ERZ 
_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        9KXM 
_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 
A1ERZ N1  N1  N 0 1 Y N N N N N -19.611 37.401 19.667 0.437  1.048  -0.031 N1  A1ERZ 1  
A1ERZ C4  C1  C 0 1 Y N N N N N -20.283 38.506 19.146 -0.895 0.689  0.022  C4  A1ERZ 2  
A1ERZ C5  C2  C 0 1 Y N N N N N -20.630 39.364 20.187 -0.928 -0.706 -0.135 C5  A1ERZ 3  
A1ERZ C6  C3  C 0 1 Y N N N N N -21.309 40.555 19.969 -2.158 -1.370 -0.124 C6  A1ERZ 4  
A1ERZ C7  C4  C 0 1 Y N N N N N -21.632 40.857 18.663 -3.314 -0.661 0.040  C7  A1ERZ 5  
A1ERZ C8  C5  C 0 1 Y N N N N N -21.294 40.004 17.610 -3.281 0.718  0.196  C8  A1ERZ 6  
A1ERZ C1  C6  C 0 1 N N N N N N -18.292 37.369 23.122 3.209  -1.134 0.708  C1  A1ERZ 7  
A1ERZ C2  C7  C 0 1 N N S N N N -18.926 36.654 21.950 2.656  -0.158 -0.333 C2  A1ERZ 8  
A1ERZ C3  C8  C 0 1 Y N N N N N -19.555 37.596 20.969 1.155  -0.093 -0.214 C3  A1ERZ 9  
A1ERZ C9  C9  C 0 1 Y N N N N N -20.618 38.826 17.831 -2.080 1.394  0.188  C9  A1ERZ 10 
A1ERZ N2  N2  N 0 1 Y N N N N N -20.155 38.755 21.330 0.357  -1.119 -0.275 N2  A1ERZ 11 
A1ERZ O1  O1  O 0 1 N N N N N N -17.987 35.840 21.243 3.209  1.140  -0.109 O1  A1ERZ 12 
A1ERZ H1  H1  H 0 1 N N N N N N -19.247 36.621 19.158 0.794  1.946  0.043  H1  A1ERZ 13 
A1ERZ H2  H2  H 0 1 N N N N N N -21.572 41.214 20.784 -2.195 -2.443 -0.245 H2  A1ERZ 14 
A1ERZ H3  H3  H 0 1 N N N N N N -22.159 41.775 18.449 -4.262 -1.177 0.048  H3  A1ERZ 15 
A1ERZ H4  H4  H 0 1 N N N N N N -21.569 40.275 16.601 -4.204 1.265  0.324  H4  A1ERZ 16 
A1ERZ H5  H5  H 0 1 N N N N N N -17.848 36.631 23.806 2.787  -2.124 0.538  H5  A1ERZ 17 
A1ERZ H6  H6  H 0 1 N N N N N N -17.508 38.048 22.756 4.294  -1.181 0.622  H6  A1ERZ 18 
A1ERZ H7  H7  H 0 1 N N N N N N -19.059 37.949 23.656 2.938  -0.791 1.707  H7  A1ERZ 19 
A1ERZ H8  H8  H 0 1 N N N N N N -19.721 36.006 22.348 2.927  -0.501 -1.332 H8  A1ERZ 20 
A1ERZ H9  H9  H 0 1 N N N N N N -20.356 38.171 17.013 -2.061 2.467  0.310  H9  A1ERZ 21 
A1ERZ H11 H11 H 0 1 N N N N N N -17.575 35.234 21.847 4.173  1.173  -0.171 H11 A1ERZ 22 
# 
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 
A1ERZ C8 C9  DOUB Y N 1  
A1ERZ C8 C7  SING Y N 2  
A1ERZ C9 C4  SING Y N 3  
A1ERZ C7 C6  DOUB Y N 4  
A1ERZ C4 N1  SING Y N 5  
A1ERZ C4 C5  DOUB Y N 6  
A1ERZ N1 C3  SING Y N 7  
A1ERZ C6 C5  SING Y N 8  
A1ERZ C5 N2  SING Y N 9  
A1ERZ C3 N2  DOUB Y N 10 
A1ERZ C3 C2  SING N N 11 
A1ERZ O1 C2  SING N N 12 
A1ERZ C2 C1  SING N N 13 
A1ERZ N1 H1  SING N N 14 
A1ERZ C6 H2  SING N N 15 
A1ERZ C7 H3  SING N N 16 
A1ERZ C8 H4  SING N N 17 
A1ERZ C1 H5  SING N N 18 
A1ERZ C1 H6  SING N N 19 
A1ERZ C1 H7  SING N N 20 
A1ERZ C2 H8  SING N N 21 
A1ERZ C9 H9  SING N N 22 
A1ERZ O1 H11 SING N N 23 
# 
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 
A1ERZ InChI            InChI                1.06  "InChI=1S/C9H10N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-6,12H,1H3,(H,10,11)/t6-/m0/s1" 
A1ERZ InChIKey         InChI                1.06  XZHWEHOSQYNGOL-LURJTMIESA-N                                                          
A1ERZ SMILES_CANONICAL CACTVS               3.385 "C[C@H](O)c1[nH]c2ccccc2n1"                                                          
A1ERZ SMILES           CACTVS               3.385 "C[CH](O)c1[nH]c2ccccc2n1"                                                           
A1ERZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1[nH]c2ccccc2n1)O"                                                         
A1ERZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1[nH]c2ccccc2n1)O"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1ERZ 
_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~{S})-1-(1~{H}-benzimidazol-2-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 
A1ERZ "Create component" 2025-06-16 PDBC 
A1ERZ "Initial release"  2025-08-27 RCSB 
# 
