data_A1BN0
# 
_chem_comp.id                                    A1BN0 
_chem_comp.name                                  "(3S)-N~1~-(1-methyl-1H-1,3-benzimidazol-4-yl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        301.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BN0 
_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        7HYZ 
_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 
A1BN0 N1  N1  N 0 1 Y N N N N N 27.740 12.150 7.349  2.415  1.762  0.034  N1  A1BN0 1  
A1BN0 N3  N2  N 0 1 N N N N N N 25.351 14.129 10.618 -1.934 -1.140 -0.291 N3  A1BN0 2  
A1BN0 C4  C1  C 0 1 N N N N N N 25.956 12.957 10.272 -0.619 -1.366 -0.104 C4  A1BN0 3  
A1BN0 C5  C2  C 0 1 N N N N N N 24.235 14.737 9.868  -2.907 -2.233 -0.166 C5  A1BN0 4  
A1BN0 C6  C3  C 0 1 N N N N N N 22.897 14.501 10.559 -3.990 -1.817 0.835  C6  A1BN0 5  
A1BN0 C7  C4  C 0 1 N N N N N N 22.972 14.917 12.028 -4.598 -0.482 0.398  C7  A1BN0 6  
A1BN0 C8  C5  C 0 1 N N S N N N 24.124 14.191 12.734 -3.511 0.595  0.387  C8  A1BN0 7  
A1BN0 C10 C6  C 0 1 N N N N N N 25.437 14.524 12.025 -2.423 0.207  -0.619 C10 A1BN0 8  
A1BN0 C13 C7  C 0 1 Y N N N N N 27.057 8.658  7.878  4.372  -1.179 -0.034 C13 A1BN0 9  
A1BN0 O1  O1  O 0 1 N N N N N N 24.694 15.721 14.489 -5.301 1.989  -0.264 O1  A1BN0 10 
A1BN0 C9  C8  C 0 1 N N N N N N 24.242 14.615 14.187 -4.117 1.916  -0.013 C9  A1BN0 11 
A1BN0 N4  N3  N 0 1 N N N N N N 23.875 13.712 15.084 -3.342 3.016  -0.091 N4  A1BN0 12 
A1BN0 O   O2  O 0 1 N N N N N N 26.899 12.491 10.899 -0.237 -2.460 0.264  O   A1BN0 13 
A1BN0 N2  N4  N 0 1 N N N N N N 25.436 12.318 9.213  0.273  -0.379 -0.323 N2  A1BN0 14 
A1BN0 C3  C9  C 0 1 Y N N N N N 25.964 11.091 8.804  1.643  -0.641 -0.226 C3  A1BN0 15 
A1BN0 C11 C10 C 0 1 Y N N N N N 25.462 9.860  9.238  2.109  -1.941 -0.290 C11 A1BN0 16 
A1BN0 C12 C11 C 0 1 Y N N N N N 26.009 8.665  8.788  3.467  -2.206 -0.195 C12 A1BN0 17 
A1BN0 C14 C12 C 0 1 Y N N N N N 27.538 9.880  7.442  3.925  0.135  0.033  C14 A1BN0 18 
A1BN0 N   N5  N 0 1 Y N N N N N 28.525 10.211 6.542  4.553  1.355  0.185  N   A1BN0 19 
A1BN0 C   C13 C 0 1 N N N N N N 29.207 9.290  5.643  5.994  1.579  0.327  C   A1BN0 20 
A1BN0 C2  C14 C 0 1 Y N N N N N 27.041 11.088 7.906  2.553  0.415  -0.063 C2  A1BN0 21 
A1BN0 C1  C15 C 0 1 Y N N N N N 28.608 11.568 6.556  3.585  2.312  0.179  C1  A1BN0 22 
A1BN0 H6  H1  H 0 1 N N N N N N 24.408 15.820 9.787  -3.363 -2.430 -1.136 H6  A1BN0 23 
A1BN0 H7  H2  H 0 1 N N N N N N 24.199 14.295 8.861  -2.404 -3.131 0.193  H7  A1BN0 24 
A1BN0 H8  H3  H 0 1 N N N N N N 22.120 15.093 10.054 -4.769 -2.579 0.866  H8  A1BN0 25 
A1BN0 H9  H4  H 0 1 N N N N N N 22.642 13.433 10.498 -3.548 -1.709 1.825  H9  A1BN0 26 
A1BN0 H10 H5  H 0 1 N N N N N N 23.137 16.003 12.089 -5.018 -0.585 -0.602 H10 A1BN0 27 
A1BN0 H11 H6  H 0 1 N N N N N N 22.025 14.662 12.525 -5.385 -0.197 1.095  H11 A1BN0 28 
A1BN0 H   H7  H 0 1 N N N N N N 23.951 13.106 12.684 -3.074 0.681  1.381  H   A1BN0 29 
A1BN0 H14 H8  H 0 1 N N N N N N 25.624 15.606 12.090 -1.600 0.919  -0.561 H14 A1BN0 30 
A1BN0 H15 H9  H 0 1 N N N N N N 26.262 13.980 12.508 -2.839 0.209  -1.627 H15 A1BN0 31 
A1BN0 H18 H10 H 0 1 N N N N N N 27.482 7.731  7.523  5.427  -1.395 0.041  H18 A1BN0 32 
A1BN0 H12 H11 H 0 1 N N N N N N 23.959 13.914 16.060 -2.395 2.958  0.109  H12 A1BN0 33 
A1BN0 H13 H12 H 0 1 N N N N N N 23.514 12.829 14.785 -3.732 3.866  -0.348 H13 A1BN0 34 
A1BN0 H5  H13 H 0 1 N N N N N N 24.668 12.721 8.715  -0.036 0.513  -0.548 H5  A1BN0 35 
A1BN0 H16 H14 H 0 1 N N N N N N 24.636 9.838  9.934  1.411  -2.755 -0.416 H16 A1BN0 36 
A1BN0 H17 H15 H 0 1 N N N N N N 25.613 7.728  9.151  3.818  -3.226 -0.246 H17 A1BN0 37 
A1BN0 H3  H16 H 0 1 N N N N N N 28.926 8.256  5.894  6.264  1.551  1.383  H3  A1BN0 38 
A1BN0 H1  H17 H 0 1 N N N N N N 28.915 9.507  4.605  6.537  0.799  -0.207 H1  A1BN0 39 
A1BN0 H2  H18 H 0 1 N N N N N N 30.295 9.411  5.751  6.253  2.552  -0.089 H2  A1BN0 40 
A1BN0 H4  H19 H 0 1 N N N N N N 29.326 12.119 5.966  3.762  3.373  0.280  H4  A1BN0 41 
# 
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 
A1BN0 C   N   SING N N 1  
A1BN0 N   C1  SING Y N 2  
A1BN0 C1  N1  DOUB Y N 3  
A1BN0 N1  C2  SING Y N 4  
A1BN0 C2  C3  DOUB Y N 5  
A1BN0 C3  N2  SING N N 6  
A1BN0 N2  C4  SING N N 7  
A1BN0 O   C4  DOUB N N 8  
A1BN0 C4  N3  SING N N 9  
A1BN0 N3  C5  SING N N 10 
A1BN0 C5  C6  SING N N 11 
A1BN0 C6  C7  SING N N 12 
A1BN0 C7  C8  SING N N 13 
A1BN0 C8  C9  SING N N 14 
A1BN0 N4  C9  SING N N 15 
A1BN0 C9  O1  DOUB N N 16 
A1BN0 C10 C8  SING N N 17 
A1BN0 N3  C10 SING N N 18 
A1BN0 C11 C3  SING Y N 19 
A1BN0 C12 C11 DOUB Y N 20 
A1BN0 C13 C12 SING Y N 21 
A1BN0 C14 C13 DOUB Y N 22 
A1BN0 C2  C14 SING Y N 23 
A1BN0 N   C14 SING Y N 24 
A1BN0 C5  H6  SING N N 25 
A1BN0 C5  H7  SING N N 26 
A1BN0 C6  H8  SING N N 27 
A1BN0 C6  H9  SING N N 28 
A1BN0 C7  H10 SING N N 29 
A1BN0 C7  H11 SING N N 30 
A1BN0 C8  H   SING N N 31 
A1BN0 C10 H14 SING N N 32 
A1BN0 C10 H15 SING N N 33 
A1BN0 C13 H18 SING N N 34 
A1BN0 N4  H12 SING N N 35 
A1BN0 N4  H13 SING N N 36 
A1BN0 N2  H5  SING N N 37 
A1BN0 C11 H16 SING N N 38 
A1BN0 C12 H17 SING N N 39 
A1BN0 C   H3  SING N N 40 
A1BN0 C   H1  SING N N 41 
A1BN0 C   H2  SING N N 42 
A1BN0 C1  H4  SING N N 43 
# 
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 
A1BN0 SMILES           ACDLabs              14.52   "O=C(Nc1cccc2n(C)cnc21)N1CCCC(C1)C(N)=O"                                                                                                           
A1BN0 InChI            InChI                1.06    "InChI=1S/C15H19N5O2/c1-19-9-17-13-11(5-2-6-12(13)19)18-15(22)20-7-3-4-10(8-20)14(16)21/h2,5-6,9-10H,3-4,7-8H2,1H3,(H2,16,21)(H,18,22)/t10-/m0/s1" 
A1BN0 InChIKey         InChI                1.06    NNNNPICOGNGKIS-JTQLQIEISA-N                                                                                                                        
A1BN0 SMILES_CANONICAL CACTVS               3.385   "Cn1cnc2c(NC(=O)N3CCC[C@@H](C3)C(N)=O)cccc12"                                                                                                      
A1BN0 SMILES           CACTVS               3.385   "Cn1cnc2c(NC(=O)N3CCC[CH](C3)C(N)=O)cccc12"                                                                                                        
A1BN0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cnc2c1cccc2NC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                        
A1BN0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cnc2c1cccc2NC(=O)N3CCCC(C3)C(=O)N"                                                                                                             
# 
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 
A1BN0 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(1-methyl-1H-1,3-benzimidazol-4-yl)piperidine-1,3-dicarboxamide" 
A1BN0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(1-methylbenzimidazol-4-yl)piperidine-1,3-dicarboxamide"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BN0 "Create component" 2025-01-10 RCSB 
A1BN0 "Initial release"  2025-02-26 RCSB 
# 
