data_Q8O
# 
_chem_comp.id                                    Q8O 
_chem_comp.name                                  "2-(1H-benzimidazol-6-yl)-N-(4-methylpyridin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-18 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        266.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q8O 
_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        7GHL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
Q8O N1  N1  N 0 1 N N N N N N 8.311  -0.584 21.299 2.053  1.022  0.378  N1  Q8O 1  
Q8O N3  N2  N 0 1 Y N N N N N 10.006 -5.257 24.509 -4.509 0.131  -1.689 N3  Q8O 2  
Q8O C4  C1  C 0 1 Y N N N N N 7.776  -0.105 18.938 2.901  -1.244 0.315  C4  Q8O 3  
Q8O C5  C2  C 0 1 Y N N N N N 7.409  -0.159 20.286 3.087  0.117  0.112  C5  Q8O 4  
Q8O C6  C3  C 0 1 N N N N N N 9.420  0.107  21.652 0.770  0.609  0.345  C6  Q8O 5  
Q8O C7  C4  C 0 1 N N N N N N 10.337 -0.576 22.649 -0.335 1.548  0.755  C7  Q8O 6  
Q8O C8  C5  C 0 1 Y N N N N N 9.722  -1.634 23.537 -1.663 0.847  0.629  C8  Q8O 7  
Q8O C10 C6  C 0 1 Y N N N N N 8.425  -2.192 25.516 -3.377 -0.501 1.614  C10 Q8O 8  
Q8O C13 C7  C 0 1 Y N N N N N 9.715  -3.898 24.364 -3.583 0.263  -0.674 C13 Q8O 9  
Q8O O   O1  O 0 1 N N N N N N 9.704  1.199  21.178 0.506  -0.519 -0.015 O   Q8O 10 
Q8O N   N3  N 0 1 Y N N N N N 6.963  0.326  17.964 3.874  -2.099 0.070  N   Q8O 11 
Q8O C3  C8  C 0 1 Y N N N N N 5.731  0.705  18.315 5.051  -1.704 -0.374 C3  Q8O 12 
Q8O C2  C9  C 0 1 Y N N N N N 5.274  0.699  19.619 5.312  -0.365 -0.601 C2  Q8O 13 
Q8O C1  C10 C 0 1 Y N N N N N 6.114  0.265  20.642 4.316  0.568  -0.362 C1  Q8O 14 
Q8O C   C11 C 0 1 N N N N N N 5.653  0.291  22.076 4.561  2.036  -0.598 C   Q8O 15 
Q8O C14 C12 C 0 1 Y N N N N N 10.137 -2.959 23.424 -2.360 0.910  -0.559 C14 Q8O 16 
Q8O C12 C13 C 0 1 Y N N N N N 9.366  -5.616 25.605 -5.529 -0.631 -1.209 C12 Q8O 17 
Q8O N2  N4  N 0 1 Y N N N N N 8.677  -4.607 26.188 -5.288 -0.976 0.022  N2  Q8O 18 
Q8O C11 C14 C 0 1 Y N N N N N 8.880  -3.498 25.406 -4.101 -0.451 0.420  C11 Q8O 19 
Q8O C9  C15 C 0 1 Y N N N N N 8.847  -1.277 24.564 -2.175 0.141  1.708  C9  Q8O 20 
Q8O H1  H1  H 0 1 N N N N N N 8.116  -1.440 21.777 2.260  1.946  0.590  H1  Q8O 21 
Q8O H2  H2  H 0 1 N N N N N N 10.572 -5.829 23.915 -4.446 0.513  -2.578 H2  Q8O 22 
Q8O H3  H3  H 0 1 N N N N N N 8.770  -0.429 18.667 1.952  -1.605 0.683  H3  Q8O 23 
Q8O H4  H4  H 0 1 N N N N N N 11.149 -1.052 22.080 -0.184 1.857  1.790  H4  Q8O 24 
Q8O H5  H5  H 0 1 N N N N N N 10.755 0.204  23.303 -0.324 2.425  0.109  H5  Q8O 25 
Q8O H6  H6  H 0 1 N N N N N N 7.763  -1.898 26.317 -3.766 -1.047 2.460  H6  Q8O 26 
Q8O H7  H7  H 0 1 N N N N N N 5.056  1.034  17.538 5.823  -2.436 -0.563 H7  Q8O 27 
Q8O H8  H8  H 0 1 N N N N N N 4.271  1.029  19.844 6.279  -0.051 -0.965 H8  Q8O 28 
Q8O H9  H9  H 0 1 N N N N N N 5.182  -0.671 22.328 4.956  2.489  0.312  H9  Q8O 29 
Q8O H10 H10 H 0 1 N N N N N N 6.517  0.460  22.736 5.281  2.159  -1.407 H10 Q8O 30 
Q8O H11 H11 H 0 1 N N N N N N 4.924  1.103  22.212 3.624  2.522  -0.868 H11 Q8O 31 
Q8O H12 H12 H 0 1 N N N N N N 10.783 -3.258 22.612 -1.957 1.461  -1.396 H12 Q8O 32 
Q8O H13 H13 H 0 1 N N N N N N 9.389  -6.621 26.000 -6.410 -0.908 -1.768 H13 Q8O 33 
Q8O H15 H15 H 0 1 N N N N N N 8.489  -0.260 24.619 -1.618 0.100  2.633  H15 Q8O 34 
# 
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 
Q8O N   C3  DOUB Y N 1  
Q8O N   C4  SING Y N 2  
Q8O C3  C2  SING Y N 3  
Q8O C4  C5  DOUB Y N 4  
Q8O C2  C1  DOUB Y N 5  
Q8O C5  C1  SING Y N 6  
Q8O C5  N1  SING N N 7  
Q8O C1  C   SING N N 8  
Q8O O   C6  DOUB N N 9  
Q8O N1  C6  SING N N 10 
Q8O C6  C7  SING N N 11 
Q8O C7  C8  SING N N 12 
Q8O C14 C8  DOUB Y N 13 
Q8O C14 C13 SING Y N 14 
Q8O C8  C9  SING Y N 15 
Q8O C13 N3  SING Y N 16 
Q8O C13 C11 DOUB Y N 17 
Q8O N3  C12 SING Y N 18 
Q8O C9  C10 DOUB Y N 19 
Q8O C11 C10 SING Y N 20 
Q8O C11 N2  SING Y N 21 
Q8O C12 N2  DOUB Y N 22 
Q8O N1  H1  SING N N 23 
Q8O N3  H2  SING N N 24 
Q8O C4  H3  SING N N 25 
Q8O C7  H4  SING N N 26 
Q8O C7  H5  SING N N 27 
Q8O C10 H6  SING N N 28 
Q8O C3  H7  SING N N 29 
Q8O C2  H8  SING N N 30 
Q8O C   H9  SING N N 31 
Q8O C   H10 SING N N 32 
Q8O C   H11 SING N N 33 
Q8O C14 H12 SING N N 34 
Q8O C12 H13 SING N N 35 
Q8O C9  H15 SING N N 36 
# 
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 
Q8O SMILES           ACDLabs              12.01 "Cc1ccncc1NC(=O)Cc1ccc2nc[NH]c2c1"                                                                                     
Q8O InChI            InChI                1.06  "InChI=1S/C15H14N4O/c1-10-4-5-16-8-14(10)19-15(20)7-11-2-3-12-13(6-11)18-9-17-12/h2-6,8-9H,7H2,1H3,(H,17,18)(H,19,20)" 
Q8O InChIKey         InChI                1.06  NKCRZXILCCSPCY-UHFFFAOYSA-N                                                                                            
Q8O SMILES_CANONICAL CACTVS               3.385 "Cc1ccncc1NC(=O)Cc2ccc3nc[nH]c3c2"                                                                                     
Q8O SMILES           CACTVS               3.385 "Cc1ccncc1NC(=O)Cc2ccc3nc[nH]c3c2"                                                                                     
Q8O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)Cc2ccc3c(c2)[nH]cn3"                                                                                   
Q8O SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)Cc2ccc3c(c2)[nH]cn3"                                                                                   
# 
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 
Q8O "SYSTEMATIC NAME" ACDLabs              12.01 "2-(1H-benzimidazol-6-yl)-N-(4-methylpyridin-3-yl)acetamide"        
Q8O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3~{H}-benzimidazol-5-yl)-~{N}-(4-methylpyridin-3-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q8O "Create component" 2023-08-18 RCSB 
Q8O "Initial release"  2023-11-08 RCSB 
# 
