data_A1BRL
# 
_chem_comp.id                                    A1BRL 
_chem_comp.name                                  "(3S)-1-[(2-methyl-1H-1,3-benzimidazol-1-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        300.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRL 
_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        7HUX 
_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 
A1BRL N1  N1  N 0 1 Y N N N N N 9.536  11.085 24.570 2.122  -0.798 0.237  N1  A1BRL 1  
A1BRL N3  N2  N 0 1 N N N N N N 11.719 14.141 18.029 -4.570 1.490  -2.019 N3  A1BRL 2  
A1BRL C4  C1  C 0 1 Y N N N N N 6.181  10.442 26.841 4.776  2.359  0.141  C4  A1BRL 3  
A1BRL C5  C2  C 0 1 Y N N N N N 6.650  11.752 26.825 3.617  2.571  0.874  C5  A1BRL 4  
A1BRL C6  C3  C 0 1 Y N N N N N 7.797  12.089 26.125 2.662  1.582  0.973  C6  A1BRL 5  
A1BRL C7  C4  C 0 1 Y N N N N N 8.438  11.083 25.420 2.859  0.366  0.335  C7  A1BRL 6  
A1BRL C8  C5  C 0 1 N N N N N N 10.357 12.251 24.273 0.815  -1.053 0.849  C8  A1BRL 7  
A1BRL C10 C6  C 0 1 N N N N N N 11.650 14.680 23.359 -1.931 -1.338 1.556  C10 A1BRL 8  
A1BRL C13 C7  C 0 1 N N S N N N 11.589 14.489 20.416 -3.583 0.586  0.061  C13 A1BRL 9  
A1BRL C15 C8  C 0 1 N N N N N N 10.324 14.597 21.271 -2.642 -0.376 -0.671 C15 A1BRL 10 
A1BRL O1  O1  O 0 1 N N N N N N 10.863 16.083 18.773 -5.886 0.635  -0.452 O1  A1BRL 11 
A1BRL C14 C9  C 0 1 N N N N N N 11.361 14.976 18.995 -4.763 0.905  -0.820 C14 A1BRL 12 
A1BRL C12 C10 C 0 1 N N N N N N 12.665 15.313 21.139 -4.074 -0.072 1.353  C12 A1BRL 13 
A1BRL C11 C11 C 0 1 N N N N N N 12.938 14.765 22.541 -2.879 -0.366 2.264  C11 A1BRL 14 
A1BRL N2  N3  N 0 1 N N N N N N 10.574 14.026 22.596 -1.568 -0.778 0.247  N2  A1BRL 15 
A1BRL C9  C12 C 0 1 N N N N N N 9.835  12.990 23.042 -0.275 -0.635 -0.104 C9  A1BRL 16 
A1BRL O   O2  O 0 1 N N N N N N 8.793  12.645 22.496 0.011  -0.171 -1.188 O   A1BRL 17 
A1BRL C1  C13 C 0 1 Y N N N N N 9.677  9.809  24.091 2.832  -1.663 -0.538 C1  A1BRL 18 
A1BRL C   C14 C 0 1 N N N N N N 10.760 9.410  23.160 2.390  -3.056 -0.904 C   A1BRL 19 
A1BRL C2  C15 C 0 1 Y N N N N N 7.973  9.774  25.410 4.031  0.146  -0.409 C2  A1BRL 20 
A1BRL N   N4  N 0 1 Y N N N N N 8.762  8.998  24.563 3.949  -1.112 -0.914 N   A1BRL 21 
A1BRL C3  C16 C 0 1 Y N N N N N 6.841  9.439  26.149 4.989  1.159  -0.498 C3  A1BRL 22 
A1BRL H17 H1  H 0 1 N N N N N N 11.589 14.399 17.072 -3.671 1.706  -2.314 H17 A1BRL 23 
A1BRL H16 H2  H 0 1 N N N N N N 12.119 13.254 18.258 -5.329 1.695  -2.586 H16 A1BRL 24 
A1BRL H5  H3  H 0 1 N N N N N N 5.289  10.203 27.401 5.516  3.142  0.071  H5  A1BRL 25 
A1BRL H6  H4  H 0 1 N N N N N N 6.112  12.517 27.366 3.462  3.518  1.370  H6  A1BRL 26 
A1BRL H7  H5  H 0 1 N N N N N N 8.178  13.100 26.129 1.762  1.754  1.545  H7  A1BRL 27 
A1BRL H8  H6  H 0 1 N N N N N N 10.339 12.933 25.136 0.718  -2.115 1.069  H8  A1BRL 28 
A1BRL H9  H7  H 0 1 N N N N N N 11.391 11.925 24.085 0.729  -0.481 1.772  H9  A1BRL 29 
A1BRL H10 H8  H 0 1 N N N N N N 11.330 15.697 23.630 -1.032 -1.474 2.157  H10 A1BRL 30 
A1BRL H11 H9  H 0 1 N N N N N N 11.844 14.100 24.274 -2.427 -2.299 1.420  H11 A1BRL 31 
A1BRL H   H10 H 0 1 N N N N N N 11.909 13.437 20.387 -3.049 1.505  0.301  H   A1BRL 32 
A1BRL H18 H11 H 0 1 N N N N N N 10.043 15.655 21.376 -3.198 -1.257 -0.991 H18 A1BRL 33 
A1BRL H19 H12 H 0 1 N N N N N N 9.505  14.047 20.784 -2.215 0.123  -1.541 H19 A1BRL 34 
A1BRL H14 H13 H 0 1 N N N N N N 12.322 16.355 21.222 -4.763 0.601  1.864  H14 A1BRL 35 
A1BRL H15 H14 H 0 1 N N N N N N 13.596 15.279 20.554 -4.586 -1.003 1.114  H15 A1BRL 36 
A1BRL H12 H15 H 0 1 N N N N N N 13.647 15.431 23.055 -3.232 -0.813 3.193  H12 A1BRL 37 
A1BRL H13 H16 H 0 1 N N N N N N 13.376 13.760 22.455 -2.352 0.562  2.483  H13 A1BRL 38 
A1BRL H2  H17 H 0 1 N N N N N N 10.672 8.337  22.933 2.747  -3.760 -0.152 H2  A1BRL 39 
A1BRL H3  H18 H 0 1 N N N N N N 10.675 9.990  22.229 1.301  -3.092 -0.947 H3  A1BRL 40 
A1BRL H1  H19 H 0 1 N N N N N N 11.736 9.607  23.627 2.801  -3.323 -1.877 H1  A1BRL 41 
A1BRL H4  H20 H 0 1 N N N N N N 6.485  8.420  26.182 5.893  1.001  -1.067 H4  A1BRL 42 
# 
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 
A1BRL C   C1  SING N N 1  
A1BRL C1  N   DOUB Y N 2  
A1BRL N   C2  SING Y N 3  
A1BRL C2  C3  DOUB Y N 4  
A1BRL C3  C4  SING Y N 5  
A1BRL C4  C5  DOUB Y N 6  
A1BRL C5  C6  SING Y N 7  
A1BRL C6  C7  DOUB Y N 8  
A1BRL C2  C7  SING Y N 9  
A1BRL C7  N1  SING Y N 10 
A1BRL C1  N1  SING Y N 11 
A1BRL N1  C8  SING N N 12 
A1BRL C8  C9  SING N N 13 
A1BRL O   C9  DOUB N N 14 
A1BRL C9  N2  SING N N 15 
A1BRL N2  C10 SING N N 16 
A1BRL C10 C11 SING N N 17 
A1BRL C11 C12 SING N N 18 
A1BRL C12 C13 SING N N 19 
A1BRL C13 C14 SING N N 20 
A1BRL N3  C14 SING N N 21 
A1BRL C14 O1  DOUB N N 22 
A1BRL C15 C13 SING N N 23 
A1BRL N2  C15 SING N N 24 
A1BRL N3  H17 SING N N 25 
A1BRL N3  H16 SING N N 26 
A1BRL C4  H5  SING N N 27 
A1BRL C5  H6  SING N N 28 
A1BRL C6  H7  SING N N 29 
A1BRL C8  H8  SING N N 30 
A1BRL C8  H9  SING N N 31 
A1BRL C10 H10 SING N N 32 
A1BRL C10 H11 SING N N 33 
A1BRL C13 H   SING N N 34 
A1BRL C15 H18 SING N N 35 
A1BRL C15 H19 SING N N 36 
A1BRL C12 H14 SING N N 37 
A1BRL C12 H15 SING N N 38 
A1BRL C11 H12 SING N N 39 
A1BRL C11 H13 SING N N 40 
A1BRL C   H2  SING N N 41 
A1BRL C   H3  SING N N 42 
A1BRL C   H1  SING N N 43 
A1BRL C3  H4  SING N N 44 
# 
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 
A1BRL SMILES           ACDLabs              14.52   "O=C(Cn1c2ccccc2nc1C)N1CCCC(C1)C(N)=O"                                                                                                     
A1BRL InChI            InChI                1.06    "InChI=1S/C16H20N4O2/c1-11-18-13-6-2-3-7-14(13)20(11)10-15(21)19-8-4-5-12(9-19)16(17)22/h2-3,6-7,12H,4-5,8-10H2,1H3,(H2,17,22)/t12-/m0/s1" 
A1BRL InChIKey         InChI                1.06    PRVGSTBOTABTCE-LBPRGKRZSA-N                                                                                                                
A1BRL SMILES_CANONICAL CACTVS               3.385   "Cc1nc2ccccc2n1CC(=O)N3CCC[C@@H](C3)C(N)=O"                                                                                                
A1BRL SMILES           CACTVS               3.385   "Cc1nc2ccccc2n1CC(=O)N3CCC[CH](C3)C(N)=O"                                                                                                  
A1BRL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1nc2ccccc2n1CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                
A1BRL SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1nc2ccccc2n1CC(=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 
A1BRL "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methyl-1H-1,3-benzimidazol-1-yl)acetyl]piperidine-3-carboxamide" 
A1BRL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methylbenzimidazol-1-yl)ethanoyl]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 
A1BRL "Create component" 2025-01-14 RCSB 
A1BRL "Initial release"  2025-02-26 RCSB 
# 
