data_AQF
# 
_chem_comp.id                                    AQF 
_chem_comp.name                                  "2-(chloromethyl)-1H-benzimidazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 Cl N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-09 
_chem_comp.pdbx_modified_date                    2026-02-06 
_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                        166.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AQF 
_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        7SRY 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
AQF C10  C1  C  0 1 Y N N N N N -8.052  16.724 23.173 -3.408 0.646  0.365  C10  AQF 1  
AQF C01  C2  C  0 1 N N N N N N -9.820  20.344 18.623 2.452  -0.002 -0.879 C01  AQF 2  
AQF C03  C3  C  0 1 Y N N N N N -9.245  19.383 19.667 0.977  0.005  -0.569 C03  AQF 3  
AQF C06  C4  C  0 1 Y N N N N N -8.949  18.263 21.514 -1.067 0.711  -0.124 C06  AQF 4  
AQF C07  C5  C  0 1 Y N N N N N -7.985  17.868 20.617 -1.041 -0.693 -0.161 C07  AQF 5  
AQF C08  C6  C  0 1 Y N N N N N -8.989  17.688 22.813 -2.258 1.373  0.140  C08  AQF 6  
AQF C09  C7  C  0 1 Y N N N N N -7.025  16.882 20.980 -2.217 -1.409 0.076  C09  AQF 7  
AQF C11  C8  C  0 1 Y N N N N N -7.068  16.324 22.258 -3.380 -0.741 0.334  C11  AQF 8  
AQF N04  N1  N  0 1 Y N N N N N -9.715  19.205 20.891 0.225  1.123  -0.386 N04  AQF 9  
AQF N05  N2  N  0 1 Y N N N N N -8.200  18.587 19.483 0.238  -1.058 -0.438 N05  AQF 10 
AQF CL02 CL1 CL 0 0 N N N N N N -11.059 19.532 17.610 3.389  -0.042 0.660  CL02 AQF 11 
AQF H1   H1  H  0 1 N N N N N N -8.083  16.283 24.159 -4.335 1.160  0.571  H1   AQF 12 
AQF H2   H2  H  0 1 N N N N N N -9.005  20.701 17.976 2.693  -0.883 -1.474 H2   AQF 13 
AQF H3   H3  H  0 1 N N N N N N -10.281 21.200 19.138 2.710  0.896  -1.439 H3   AQF 14 
AQF H4   H4  H  0 1 N N N N N N -9.745  17.998 23.519 -2.284 2.452  0.169  H4   AQF 15 
AQF H5   H5  H  0 1 N N N N N N -6.271  16.569 20.273 -2.208 -2.489 0.050  H5   AQF 16 
AQF H6   H6  H  0 1 N N N N N N -6.339  15.580 22.544 -4.288 -1.297 0.516  H6   AQF 17 
AQF H7   H7  H  0 1 N N N N N N -10.498 19.680 21.292 0.538  2.040  -0.431 H7   AQF 18 
# 
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 
AQF CL02 C01 SING N N 1  
AQF C01  C03 SING N N 2  
AQF N05  C03 DOUB Y N 3  
AQF N05  C07 SING Y N 4  
AQF C03  N04 SING Y N 5  
AQF C07  C09 DOUB Y N 6  
AQF C07  C06 SING Y N 7  
AQF N04  C06 SING Y N 8  
AQF C09  C11 SING Y N 9  
AQF C06  C08 DOUB Y N 10 
AQF C11  C10 DOUB Y N 11 
AQF C08  C10 SING Y N 12 
AQF C10  H1  SING N N 13 
AQF C01  H2  SING N N 14 
AQF C01  H3  SING N N 15 
AQF C08  H4  SING N N 16 
AQF C09  H5  SING N N 17 
AQF C11  H6  SING N N 18 
AQF N04  H7  SING N N 19 
# 
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 
AQF SMILES           ACDLabs              12.01 "ClCc1nc2ccccc2[NH]1"                                                
AQF InChI            InChI                1.03  "InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)" 
AQF InChIKey         InChI                1.03  SPMLMLQATWNZEE-UHFFFAOYSA-N                                          
AQF SMILES_CANONICAL CACTVS               3.385 "ClCc1[nH]c2ccccc2n1"                                                
AQF SMILES           CACTVS               3.385 "ClCc1[nH]c2ccccc2n1"                                                
AQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[nH]c(n2)CCl"                                            
AQF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[nH]c(n2)CCl"                                            
# 
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 
AQF "SYSTEMATIC NAME" ACDLabs              12.01 "2-(chloromethyl)-1H-benzimidazole"    
AQF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(chloromethyl)-1~{H}-benzimidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AQF "Create component" 2021-11-09 RCSB 
AQF "Initial release"  2026-02-11 RCSB 
# 
