data_A1B4G
# 
_chem_comp.id                                    A1B4G 
_chem_comp.name                                  "(3S)-1-[(5-fluoro-2-methyl-1H-1,3-benzimidazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        304.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4G 
_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        7I67 
_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 
A1B4G N1  N1  N 0 1 N N N N N N 9.348  15.618 21.915 0.908  -0.474 0.919  N1  A1B4G 1  
A1B4G N3  N2  N 0 1 Y N N N N N 5.708  12.403 25.486 -4.040 -0.051 -1.031 N3  A1B4G 2  
A1B4G C4  C1  C 0 1 N N N N N N 8.095  15.301 22.599 -0.160 0.190  1.669  C4  A1B4G 3  
A1B4G C5  C2  C 0 1 N N N N N N 9.157  15.852 20.477 2.123  0.283  0.644  C5  A1B4G 4  
A1B4G C6  C3  C 0 1 N N S N N N 10.495 15.838 19.729 2.901  -0.354 -0.508 C6  A1B4G 5  
A1B4G C7  C4  C 0 1 N N N N N N 10.348 16.243 18.273 4.256  0.297  -0.624 C7  A1B4G 6  
A1B4G C8  C5  C 0 1 N N N N N N 11.453 16.775 20.483 3.073  -1.850 -0.217 C8  A1B4G 7  
A1B4G C10 C6  C 0 1 N N N N N N 10.488 15.783 22.631 0.710  -1.736 0.534  C10 A1B4G 8  
A1B4G C13 C7  C 0 1 Y N N N N N 7.497  11.242 24.108 -2.806 2.180  -1.064 C13 A1B4G 9  
A1B4G F   F1  F 0 1 N N N N N N 9.520  12.976 21.672 0.214  2.847  0.839  F   A1B4G 10 
A1B4G C11 C8  C 0 1 Y N N N N N 8.651  12.796 22.700 -0.856 2.190  0.338  C11 A1B4G 11 
A1B4G C12 C9  C 0 1 Y N N N N N 8.480  11.505 23.166 -1.710 2.837  -0.546 C12 A1B4G 12 
A1B4G C14 C10 C 0 1 Y N N N N N 6.751  12.314 24.573 -3.059 0.865  -0.702 C14 A1B4G 13 
A1B4G C2  C11 C 0 1 Y N N N N N 6.948  13.617 24.115 -2.198 0.205  0.192  C2  A1B4G 14 
A1B4G N   N3  N 0 1 Y N N N N N 6.054  14.482 24.733 -2.688 -1.050 0.360  N   A1B4G 15 
A1B4G C1  C12 C 0 1 Y N N N N N 5.335  13.712 25.548 -3.767 -1.197 -0.352 C1  A1B4G 16 
A1B4G C   C13 C 0 1 N N N N N N 4.244  14.196 26.436 -4.591 -2.458 -0.420 C   A1B4G 17 
A1B4G C3  C14 C 0 1 Y N N N N N 7.926  13.897 23.146 -1.092 0.884  0.710  C3  A1B4G 18 
A1B4G O1  O1  O 0 1 N N N N N N 10.531 15.623 23.841 -0.324 -2.280 0.860  O1  A1B4G 19 
A1B4G C9  C15 C 0 1 N N N N N N 11.717 16.246 21.890 1.697  -2.517 -0.286 C9  A1B4G 20 
A1B4G O   O2  O 0 1 N N N N N N 9.731  17.268 17.953 4.569  1.185  0.141  O   A1B4G 21 
A1B4G N2  N4  N 0 1 N N N N N N 10.958 15.466 17.391 5.119  -0.107 -1.577 N2  A1B4G 22 
A1B4G H1  H1  H 0 1 N N N N N N 5.306  11.647 26.002 -4.787 0.098  -1.631 H1  A1B4G 23 
A1B4G H6  H2  H 0 1 N N N N N N 7.277  15.476 21.884 -0.716 -0.551 2.244  H6  A1B4G 24 
A1B4G H5  H3  H 0 1 N N N N N N 7.997  15.997 23.445 0.275  0.924  2.348  H5  A1B4G 25 
A1B4G H8  H4  H 0 1 N N N N N N 8.509  15.062 20.068 1.857  1.306  0.377  H8  A1B4G 26 
A1B4G H7  H5  H 0 1 N N N N N N 8.676  16.831 20.334 2.748  0.297  1.537  H7  A1B4G 27 
A1B4G H   H6  H 0 1 N N N N N N 10.905 14.818 19.770 2.349  -0.223 -1.439 H   A1B4G 28 
A1B4G H12 H7  H 0 1 N N N N N N 12.405 16.838 19.935 3.734  -2.295 -0.961 H12 A1B4G 29 
A1B4G H11 H8  H 0 1 N N N N N N 11.002 17.776 20.551 3.496  -1.984 0.778  H11 A1B4G 30 
A1B4G H16 H9  H 0 1 N N N N N N 7.319  10.239 24.466 -3.466 2.688  -1.752 H16 A1B4G 31 
A1B4G H15 H10 H 0 1 N N N N N N 9.108  10.707 22.799 -1.515 3.860  -0.829 H15 A1B4G 32 
A1B4G H3  H12 H 0 1 N N N N N N 4.126  15.283 26.314 -5.356 -2.435 0.356  H3  A1B4G 33 
A1B4G H4  H13 H 0 1 N N N N N N 3.303  13.693 26.168 -5.067 -2.527 -1.398 H4  A1B4G 34 
A1B4G H2  H14 H 0 1 N N N N N N 4.496  13.970 27.483 -3.945 -3.322 -0.269 H2  A1B4G 35 
A1B4G H14 H15 H 0 1 N N N N N N 12.410 15.396 21.812 1.363  -2.552 -1.323 H14 A1B4G 36 
A1B4G H13 H16 H 0 1 N N N N N N 12.187 17.050 22.475 1.766  -3.532 0.105  H13 A1B4G 37 
A1B4G H10 H17 H 0 1 N N N N N N 10.932 15.698 16.419 4.868  -0.817 -2.188 H10 A1B4G 38 
A1B4G H9  H18 H 0 1 N N N N N N 11.444 14.648 17.697 5.990  0.312  -1.651 H9  A1B4G 39 
# 
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 
A1B4G C   C1  SING N N 1  
A1B4G C1  N   DOUB Y N 2  
A1B4G N   C2  SING Y N 3  
A1B4G C2  C3  DOUB Y N 4  
A1B4G C4  C3  SING N N 5  
A1B4G N1  C4  SING N N 6  
A1B4G N1  C5  SING N N 7  
A1B4G C5  C6  SING N N 8  
A1B4G C7  C6  SING N N 9  
A1B4G N2  C7  SING N N 10 
A1B4G O   C7  DOUB N N 11 
A1B4G C6  C8  SING N N 12 
A1B4G C8  C9  SING N N 13 
A1B4G C9  C10 SING N N 14 
A1B4G C10 N1  SING N N 15 
A1B4G O1  C10 DOUB N N 16 
A1B4G C3  C11 SING Y N 17 
A1B4G C11 F   SING N N 18 
A1B4G C12 C11 DOUB Y N 19 
A1B4G C13 C12 SING Y N 20 
A1B4G C14 C13 DOUB Y N 21 
A1B4G C2  C14 SING Y N 22 
A1B4G N3  C14 SING Y N 23 
A1B4G C1  N3  SING Y N 24 
A1B4G N3  H1  SING N N 25 
A1B4G C4  H6  SING N N 26 
A1B4G C4  H5  SING N N 27 
A1B4G C5  H8  SING N N 28 
A1B4G C5  H7  SING N N 29 
A1B4G C6  H   SING N N 30 
A1B4G C8  H12 SING N N 31 
A1B4G C8  H11 SING N N 32 
A1B4G C13 H16 SING N N 33 
A1B4G C12 H15 SING N N 34 
A1B4G C   H3  SING N N 35 
A1B4G C   H4  SING N N 36 
A1B4G C   H2  SING N N 37 
A1B4G C9  H14 SING N N 38 
A1B4G C9  H13 SING N N 39 
A1B4G N2  H10 SING N N 40 
A1B4G N2  H9  SING N N 41 
# 
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 
A1B4G SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2c3nc(C)[NH]c3ccc2F)C1"                                                                                                
A1B4G InChI            InChI                1.06    "InChI=1S/C15H17FN4O2/c1-8-18-12-4-3-11(16)10(14(12)19-8)7-20-6-9(15(17)22)2-5-13(20)21/h3-4,9H,2,5-7H2,1H3,(H2,17,22)(H,18,19)/t9-/m0/s1" 
A1B4G InChIKey         InChI                1.06    CDTVOSIPPPNCHX-VIFPVBQESA-N                                                                                                                
A1B4G SMILES_CANONICAL CACTVS               3.385   "Cc1[nH]c2ccc(F)c(CN3C[C@H](CCC3=O)C(N)=O)c2n1"                                                                                            
A1B4G SMILES           CACTVS               3.385   "Cc1[nH]c2ccc(F)c(CN3C[CH](CCC3=O)C(N)=O)c2n1"                                                                                             
A1B4G SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1[nH]c2ccc(c(c2n1)CN3C[C@H](CCC3=O)C(=O)N)F"                                                                                            
A1B4G SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1[nH]c2ccc(c(c2n1)CN3CC(CCC3=O)C(=O)N)F"                                                                                                
# 
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 
A1B4G "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(5-fluoro-2-methyl-1H-1,3-benzimidazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide"                 
A1B4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(5-fluoranyl-2-methyl-1~{H}-benzimidazol-4-yl)methyl]-6-oxidanylidene-piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B4G "Create component" 2025-03-24 RCSB 
A1B4G "Initial release"  2025-04-02 RCSB 
# 
