data_A1BOJ
# 
_chem_comp.id                                    A1BOJ 
_chem_comp.name                                  "(3S)-1-[(2,4-dimethyl-1H-imidazol-5-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 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                     2025-01-10 
_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                        264.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOJ 
_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        7HUW 
_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 
A1BOJ N1  N1  N 0 1 N N N N N N 10.829 13.946 22.384 1.022  -0.510 0.579  N1  A1BOJ 1  
A1BOJ N3  N2  N 0 1 Y N N N N N 8.785  11.144 25.289 -3.582 -0.128 1.018  N3  A1BOJ 2  
A1BOJ C4  C1  C 0 1 Y N N N N N 9.778  10.963 24.361 -2.669 -0.460 0.054  C4  A1BOJ 3  
A1BOJ C5  C2  C 0 1 N N N N N N 10.684 12.087 23.952 -1.347 -1.152 0.269  C5  A1BOJ 4  
A1BOJ C6  C3  C 0 1 N N N N N N 10.122 12.862 22.774 -0.253 -0.121 0.383  C6  A1BOJ 5  
A1BOJ C7  C4  C 0 1 N N N N N N 11.928 14.577 23.138 1.362  -1.936 0.685  C7  A1BOJ 6  
A1BOJ C8  C5  C 0 1 N N N N N N 13.219 14.605 22.320 2.463  -2.257 -0.331 C8  A1BOJ 7  
A1BOJ C10 C6  C 0 1 N N S N N N 11.825 14.408 20.210 3.193  0.135  -0.329 C10 A1BOJ 8  
A1BOJ O1  O1  O 0 1 N N N N N N 11.084 16.011 18.579 5.457  0.613  0.135  O1  A1BOJ 9  
A1BOJ C11 C7  C 0 1 N N N N N N 11.582 14.900 18.794 4.365  1.063  -0.143 C11 A1BOJ 10 
A1BOJ N2  N3  N 0 1 N N N N N N 11.860 14.039 17.826 4.201  2.393  -0.287 N2  A1BOJ 11 
A1BOJ C9  C8  C 0 1 N N N N N N 12.977 15.155 20.909 3.646  -1.311 -0.110 C9  A1BOJ 12 
A1BOJ C12 C9  C 0 1 N N N N N N 10.571 14.551 21.076 2.100  0.482  0.686  C12 A1BOJ 13 
A1BOJ O   O2  O 0 1 N N N N N N 9.109  12.506 22.193 -0.521 1.059  0.298  O   A1BOJ 14 
A1BOJ C2  C10 C 0 1 Y N N N N N 9.762  9.639  24.059 -3.178 -0.051 -1.123 C2  A1BOJ 15 
A1BOJ C3  C11 C 0 1 N N N N N N 10.614 8.885  23.089 -2.524 -0.203 -2.472 C3  A1BOJ 16 
A1BOJ N   N4  N 0 1 Y N N N N N 8.792  8.989  24.797 -4.371 0.515  -0.885 N   A1BOJ 17 
A1BOJ C1  C12 C 0 1 Y N N N N N 8.214  9.941  25.518 -4.621 0.468  0.395  C1  A1BOJ 18 
A1BOJ C   C13 C 0 1 N N N N N N 7.019  9.760  26.396 -5.861 0.999  1.067  C   A1BOJ 19 
A1BOJ H1  H1  H 0 1 N N N N N N 8.529  12.010 25.719 -3.500 -0.293 1.970  H1  A1BOJ 20 
A1BOJ H8  H2  H 0 1 N N N N N N 10.808 12.773 24.803 -1.389 -1.739 1.186  H8  A1BOJ 21 
A1BOJ H9  H3  H 0 1 N N N N N N 11.663 11.671 23.671 -1.140 -1.810 -0.575 H9  A1BOJ 22 
A1BOJ H10 H4  H 0 1 N N N N N N 11.642 15.608 23.392 1.718  -2.153 1.691  H10 A1BOJ 23 
A1BOJ H11 H5  H 0 1 N N N N N N 12.102 14.007 24.062 0.479  -2.539 0.469  H11 A1BOJ 24 
A1BOJ H12 H6  H 0 1 N N N N N N 13.953 15.244 22.832 2.792  -3.287 -0.198 H12 A1BOJ 25 
A1BOJ H13 H7  H 0 1 N N N N N N 13.615 13.582 22.242 2.076  -2.125 -1.341 H13 A1BOJ 26 
A1BOJ H   H8  H 0 1 N N N N N N 12.090 13.341 20.164 2.799  0.244  -1.340 H   A1BOJ 27 
A1BOJ H17 H9  H 0 1 N N N N N N 11.667 14.277 16.874 3.329  2.753  -0.510 H17 A1BOJ 28 
A1BOJ H16 H10 H 0 1 N N N N N N 12.263 13.151 18.047 4.956  2.990  -0.168 H16 A1BOJ 29 
A1BOJ H14 H11 H 0 1 N N N N N N 12.722 16.223 20.979 4.017  -1.425 0.908  H14 A1BOJ 30 
A1BOJ H15 H12 H 0 1 N N N N N N 13.895 15.035 20.315 4.441  -1.553 -0.815 H15 A1BOJ 31 
A1BOJ H18 H13 H 0 1 N N N N N N 10.329 15.617 21.203 1.704  1.475  0.472  H18 A1BOJ 32 
A1BOJ H19 H14 H 0 1 N N N N N N 9.727  14.038 20.592 2.516  0.462  1.693  H19 A1BOJ 33 
A1BOJ H6  H15 H 0 1 N N N N N N 10.327 7.823  23.096 -2.824 -1.153 -2.916 H6  A1BOJ 34 
A1BOJ H7  H16 H 0 1 N N N N N N 10.471 9.296  22.079 -2.835 0.616  -3.121 H7  A1BOJ 35 
A1BOJ H5  H17 H 0 1 N N N N N N 11.671 8.981  23.378 -1.441 -0.183 -2.355 H5  A1BOJ 36 
A1BOJ H2  H18 H 0 1 N N N N N N 6.688  8.712  26.354 -6.618 0.215  1.105  H2  A1BOJ 37 
A1BOJ H3  H19 H 0 1 N N N N N N 7.282  10.021 27.432 -5.617 1.317  2.081  H3  A1BOJ 38 
A1BOJ H4  H20 H 0 1 N N N N N N 6.206  10.415 26.049 -6.246 1.848  0.502  H4  A1BOJ 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 
A1BOJ C   C1  SING N N 1  
A1BOJ C1  N   DOUB Y N 2  
A1BOJ N   C2  SING Y N 3  
A1BOJ C3  C2  SING N N 4  
A1BOJ C2  C4  DOUB Y N 5  
A1BOJ C4  C5  SING N N 6  
A1BOJ C5  C6  SING N N 7  
A1BOJ O   C6  DOUB N N 8  
A1BOJ C6  N1  SING N N 9  
A1BOJ N1  C7  SING N N 10 
A1BOJ C7  C8  SING N N 11 
A1BOJ C8  C9  SING N N 12 
A1BOJ C9  C10 SING N N 13 
A1BOJ C10 C11 SING N N 14 
A1BOJ N2  C11 SING N N 15 
A1BOJ C11 O1  DOUB N N 16 
A1BOJ C12 C10 SING N N 17 
A1BOJ N1  C12 SING N N 18 
A1BOJ N3  C4  SING Y N 19 
A1BOJ C1  N3  SING Y N 20 
A1BOJ N3  H1  SING N N 21 
A1BOJ C5  H8  SING N N 22 
A1BOJ C5  H9  SING N N 23 
A1BOJ C7  H10 SING N N 24 
A1BOJ C7  H11 SING N N 25 
A1BOJ C8  H12 SING N N 26 
A1BOJ C8  H13 SING N N 27 
A1BOJ C10 H   SING N N 28 
A1BOJ N2  H17 SING N N 29 
A1BOJ N2  H16 SING N N 30 
A1BOJ C9  H14 SING N N 31 
A1BOJ C9  H15 SING N N 32 
A1BOJ C12 H18 SING N N 33 
A1BOJ C12 H19 SING N N 34 
A1BOJ C3  H6  SING N N 35 
A1BOJ C3  H7  SING N N 36 
A1BOJ C3  H5  SING N N 37 
A1BOJ C   H2  SING N N 38 
A1BOJ C   H3  SING N N 39 
A1BOJ C   H4  SING N N 40 
# 
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 
A1BOJ SMILES           ACDLabs              14.52   "O=C(Cc1[NH]c(C)nc1C)N1CCCC(C1)C(N)=O"                                                                                      
A1BOJ InChI            InChI                1.06    "InChI=1S/C13H20N4O2/c1-8-11(16-9(2)15-8)6-12(18)17-5-3-4-10(7-17)13(14)19/h10H,3-7H2,1-2H3,(H2,14,19)(H,15,16)/t10-/m0/s1" 
A1BOJ InChIKey         InChI                1.06    WUDFFWUBHSFYAN-JTQLQIEISA-N                                                                                                 
A1BOJ SMILES_CANONICAL CACTVS               3.385   "Cc1[nH]c(CC(=O)N2CCC[C@@H](C2)C(N)=O)c(C)n1"                                                                               
A1BOJ SMILES           CACTVS               3.385   "Cc1[nH]c(CC(=O)N2CCC[CH](C2)C(N)=O)c(C)n1"                                                                                 
A1BOJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]c(n1)C)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                               
A1BOJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]c(n1)C)CC(=O)N2CCCC(C2)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 
A1BOJ "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2,4-dimethyl-1H-imidazol-5-yl)acetyl]piperidine-3-carboxamide"           
A1BOJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2,4-dimethyl-1~{H}-imidazol-5-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 
A1BOJ "Create component" 2025-01-10 RCSB 
A1BOJ "Initial release"  2025-02-26 RCSB 
# 
