data_A1CBM
# 
_chem_comp.id                                    A1CBM 
_chem_comp.name                                  "2-(5-amino-1H-1,3-benzimidazol-1-yl)ethan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-07 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        177.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CBM 
_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        9OIQ 
_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 
A1CBM C11  C1  C 0 1 Y N N N N N 38.437 -77.056 3.111  1.866  1.563  0.236  C11  A1CBM 1  
A1CBM C12  C2  C 0 1 Y N N N N N 38.082 -76.826 1.790  0.531  1.270  0.405  C12  A1CBM 2  
A1CBM C02  C3  C 0 1 N N N N N N 37.750 -74.904 -1.537 -3.031 0.604  -0.614 C02  A1CBM 3  
A1CBM C03  C4  C 0 1 N N N N N N 37.831 -76.409 -1.359 -2.424 0.016  0.661  C03  A1CBM 4  
A1CBM C05  C5  C 0 1 Y N N N N N 40.214 -76.953 -1.113 -0.978 -1.964 0.074  C05  A1CBM 5  
A1CBM C07  C6  C 0 1 Y N N N N N 40.341 -77.221 1.065  0.992  -1.055 -0.080 C07  A1CBM 6  
A1CBM C08  C7  C 0 1 Y N N N N N 40.707 -77.460 2.425  2.345  -0.748 -0.243 C08  A1CBM 7  
A1CBM C09  C8  C 0 1 Y N N N N N 39.754 -77.373 3.432  2.774  0.557  -0.090 C09  A1CBM 8  
A1CBM C13  C9  C 0 1 Y N N N N N 39.055 -76.915 0.755  0.083  -0.035 0.249  C13  A1CBM 9  
A1CBM N04  N1  N 0 1 Y N N N N N 39.010 -76.753 -0.595 -1.156 -0.642 0.339  N04  A1CBM 10 
A1CBM N06  N2  N 0 1 Y N N N N N 41.039 -77.236 -0.111 0.277  -2.207 -0.171 N06  A1CBM 11 
A1CBM N10  N3  N 0 1 N N N N N N 40.132 -77.607 4.813  4.127  0.870  -0.263 N10  A1CBM 12 
A1CBM O01  O1  O 0 1 N N N N N N 36.387 -74.602 -1.537 -4.268 1.247  -0.301 O01  A1CBM 13 
A1CBM H111 H1  H 0 0 N N N N N N 37.692 -76.989 3.890  2.211  2.580  0.354  H111 A1CBM 14 
A1CBM H121 H2  H 0 0 N N N N N N 37.060 -76.578 1.545  -0.168 2.054  0.658  H121 A1CBM 15 
A1CBM H021 H3  H 0 0 N N N N N N 38.210 -74.604 -2.490 -2.342 1.333  -1.042 H021 A1CBM 16 
A1CBM H022 H4  H 0 0 N N N N N N 38.258 -74.391 -0.707 -3.208 -0.194 -1.334 H022 A1CBM 17 
A1CBM H032 H5  H 0 0 N N N N N N 36.936 -76.762 -0.826 -2.247 0.814  1.381  H032 A1CBM 18 
A1CBM H031 H6  H 0 0 N N N N N N 37.883 -76.891 -2.347 -3.113 -0.713 1.089  H031 A1CBM 19 
A1CBM H051 H7  H 0 0 N N N N N N 40.476 -76.896 -2.159 -1.763 -2.705 0.069  H051 A1CBM 20 
A1CBM H081 H8  H 0 0 N N N N N N 41.729 -77.709 2.671  3.051  -1.525 -0.496 H081 A1CBM 21 
A1CBM H102 H9  H 0 0 N N N N N N 39.329 -77.505 5.401  4.430  1.785  -0.156 H102 A1CBM 22 
A1CBM H101 H10 H 0 0 N N N N N N 40.497 -78.533 4.906  4.760  0.171  -0.490 H101 A1CBM 23 
A1CBM H011 H11 H 0 0 N N N N N N 36.270 -73.666 -1.646 -4.710 1.643  -1.064 H011 A1CBM 24 
# 
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 
A1CBM C02 O01  SING N N 1  
A1CBM C03 C02  SING N N 2  
A1CBM N04 C03  SING N N 3  
A1CBM C05 N04  SING Y N 4  
A1CBM N06 C05  DOUB Y N 5  
A1CBM C07 N06  SING Y N 6  
A1CBM C08 C07  DOUB Y N 7  
A1CBM C09 C08  SING Y N 8  
A1CBM N10 C09  SING N N 9  
A1CBM C11 C09  DOUB Y N 10 
A1CBM C12 C11  SING Y N 11 
A1CBM C13 C12  DOUB Y N 12 
A1CBM N04 C13  SING Y N 13 
A1CBM C07 C13  SING Y N 14 
A1CBM C11 H111 SING N N 15 
A1CBM C12 H121 SING N N 16 
A1CBM C02 H021 SING N N 17 
A1CBM C02 H022 SING N N 18 
A1CBM C03 H032 SING N N 19 
A1CBM C03 H031 SING N N 20 
A1CBM C05 H051 SING N N 21 
A1CBM C08 H081 SING N N 22 
A1CBM N10 H102 SING N N 23 
A1CBM N10 H101 SING N N 24 
A1CBM O01 H011 SING N N 25 
# 
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 
A1CBM SMILES           ACDLabs              14.52   "Nc1cc2ncn(CCO)c2cc1"                                                        
A1CBM InChI            InChI                1.06    "InChI=1S/C9H11N3O/c10-7-1-2-9-8(5-7)11-6-12(9)3-4-13/h1-2,5-6,13H,3-4,10H2" 
A1CBM InChIKey         InChI                1.06    QVMFSBBGSVJINR-UHFFFAOYSA-N                                                  
A1CBM SMILES_CANONICAL CACTVS               3.385   "Nc1ccc2n(CCO)cnc2c1"                                                        
A1CBM SMILES           CACTVS               3.385   "Nc1ccc2n(CCO)cnc2c1"                                                        
A1CBM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1N)ncn2CCO"                                                        
A1CBM SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1N)ncn2CCO"                                                        
# 
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 
A1CBM "SYSTEMATIC NAME" ACDLabs              14.52   "2-(5-amino-1H-1,3-benzimidazol-1-yl)ethan-1-ol" 
A1CBM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(5-azanylbenzimidazol-1-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 
A1CBM "Create component" 2025-05-07 RCSB 
A1CBM "Initial release"  2025-07-09 RCSB 
# 
