data_A1BOC
# 
_chem_comp.id                                    A1BOC 
_chem_comp.name                                  "(3S)-1-{[(4R)-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H24 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                        304.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOC 
_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        7HVE 
_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 
A1BOC N1  N1  N 0 1 Y N N N N N 8.729  11.198 25.204 -2.829 0.276  -0.299 N1  A1BOC 1  
A1BOC N3  N2  N 0 1 N N N N N N 12.072 14.283 17.701 4.619  1.491  2.036  N3  A1BOC 2  
A1BOC C4  C1  C 0 1 N N N N N N 10.645 12.159 23.896 -0.733 -1.097 -0.853 C4  A1BOC 3  
A1BOC C5  C2  C 0 1 N N N N N N 10.143 12.899 22.671 0.352  -0.675 0.104  C5  A1BOC 4  
A1BOC C6  C3  C 0 1 N N N N N N 11.948 14.595 23.064 2.016  -1.337 -1.566 C6  A1BOC 5  
A1BOC C7  C4  C 0 1 N N N N N N 13.263 14.673 22.286 2.950  -0.343 -2.263 C7  A1BOC 6  
A1BOC C8  C5  C 0 1 N N N N N N 13.051 15.211 20.867 4.141  -0.042 -1.351 C8  A1BOC 7  
A1BOC C10 C6  C 0 1 N N N N N N 11.698 15.019 18.737 4.819  0.920  0.832  C10 A1BOC 8  
A1BOC C13 C7  C 0 1 N N N N N N 7.470  12.232 27.050 -3.789 2.335  -1.181 C13 A1BOC 9  
A1BOC C15 C8  C 0 1 N N N N N N 7.076  9.803  26.440 -5.063 1.087  0.568  C15 A1BOC 10 
A1BOC O1  O1  O 0 1 N N N N N N 11.118 16.101 18.612 5.945  0.668  0.460  O1  A1BOC 11 
A1BOC C9  C9  C 0 1 N N S N N N 11.969 14.429 20.112 3.643  0.594  -0.052 C9  A1BOC 12 
A1BOC C11 C10 C 0 1 N N N N N N 10.687 14.528 20.940 2.716  -0.389 0.671  C11 A1BOC 13 
A1BOC N2  N3  N 0 1 N N N N N N 10.895 13.944 22.266 1.647  -0.796 -0.250 N2  A1BOC 14 
A1BOC O   O2  O 0 1 N N N N N N 9.135  12.548 22.068 0.061  -0.227 1.192  O   A1BOC 15 
A1BOC C3  C11 C 0 1 Y N N N N N 9.778  11.021 24.330 -2.080 -0.861 -0.219 C3  A1BOC 16 
A1BOC C1  C12 C 0 1 Y N N N N N 9.801  9.662  24.041 -2.779 -1.732 0.536  C1  A1BOC 17 
A1BOC C   C13 C 0 1 N N N N N N 10.728 8.870  23.178 -2.346 -3.128 0.905  C   A1BOC 18 
A1BOC C12 C14 C 0 1 N N N N N N 8.189  12.467 25.733 -2.505 1.515  -1.009 C12 A1BOC 19 
A1BOC C14 C15 C 0 1 N N N N N N 6.451  11.112 26.924 -4.501 2.459  0.170  C14 A1BOC 20 
A1BOC C2  C16 C 0 1 Y N N N N N 8.173  9.960  25.432 -3.965 0.063  0.407  C2  A1BOC 21 
A1BOC N   N4  N 0 1 Y N N N N N 8.793  9.026  24.735 -3.925 -1.138 0.906  N   A1BOC 22 
A1BOC H13 H1  H 0 1 N N N N N N 11.886 14.599 16.770 5.376  1.701  2.606  H13 A1BOC 23 
A1BOC H12 H2  H 0 1 N N N N N N 12.540 13.412 17.850 3.718  1.693  2.334  H12 A1BOC 24 
A1BOC H4  H3  H 0 1 N N N N N N 10.712 12.876 24.727 -0.656 -0.513 -1.770 H4  A1BOC 25 
A1BOC H5  H4  H 0 1 N N N N N N 11.646 11.762 23.672 -0.622 -2.156 -1.085 H5  A1BOC 26 
A1BOC H6  H5  H 0 1 N N N N N N 11.624 15.614 23.323 1.118  -1.479 -2.167 H6  A1BOC 27 
A1BOC H7  H6  H 0 1 N N N N N N 12.110 14.016 23.985 2.526  -2.292 -1.440 H7  A1BOC 28 
A1BOC H8  H7  H 0 1 N N N N N N 13.955 15.341 22.821 3.307  -0.775 -3.198 H8  A1BOC 29 
A1BOC H9  H8  H 0 1 N N N N N N 13.701 13.666 22.224 2.409  0.580  -2.472 H9  A1BOC 30 
A1BOC H10 H9  H 0 1 N N N N N N 12.748 16.267 20.929 4.667  -0.969 -1.123 H10 A1BOC 31 
A1BOC H11 H10 H 0 1 N N N N N N 13.998 15.133 20.312 4.820  0.646  -1.855 H11 A1BOC 32 
A1BOC H18 H11 H 0 1 N N N N N N 8.208  11.961 27.819 -3.538 3.329  -1.552 H18 A1BOC 33 
A1BOC H19 H12 H 0 1 N N N N N N 6.953  13.156 27.347 -4.446 1.836  -1.893 H19 A1BOC 34 
A1BOC H22 H13 H 0 1 N N N N N N 7.488  9.278  27.314 -5.390 1.111  1.608  H22 A1BOC 35 
A1BOC H23 H14 H 0 1 N N N N N N 6.281  9.192  25.987 -5.905 0.833  -0.076 H23 A1BOC 36 
A1BOC H   H15 H 0 1 N N N N N N 12.270 13.376 20.016 3.096  1.509  -0.281 H   A1BOC 37 
A1BOC H14 H16 H 0 1 N N N N N N 10.406 15.586 21.049 3.285  -1.266 0.981  H14 A1BOC 38 
A1BOC H15 H17 H 0 1 N N N N N N 9.880  13.985 20.426 2.283  0.094  1.547  H15 A1BOC 39 
A1BOC H2  H18 H 0 1 N N N N N N 10.452 7.806  23.223 -2.704 -3.830 0.151  H2  A1BOC 40 
A1BOC H3  H19 H 0 1 N N N N N N 10.654 9.224  22.139 -1.258 -3.171 0.954  H3  A1BOC 41 
A1BOC H1  H20 H 0 1 N N N N N N 11.760 8.996  23.536 -2.764 -3.393 1.876  H1  A1BOC 42 
A1BOC H16 H21 H 0 1 N N N N N N 9.017  13.173 25.894 -1.780 2.089  -0.431 H16 A1BOC 43 
A1BOC H17 H22 H 0 1 N N N N N N 7.481  12.891 25.005 -2.090 1.278  -1.988 H17 A1BOC 44 
A1BOC H20 H23 H 0 1 N N N N N N 5.992  10.941 27.909 -3.793 2.796  0.927  H20 A1BOC 45 
A1BOC H21 H24 H 0 1 N N N N N N 5.676  11.419 26.206 -5.317 3.177  0.088  H21 A1BOC 46 
# 
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 
A1BOC C   C1  SING N N 1  
A1BOC C1  N   SING Y N 2  
A1BOC N   C2  DOUB Y N 3  
A1BOC C2  N1  SING Y N 4  
A1BOC N1  C3  SING Y N 5  
A1BOC C1  C3  DOUB Y N 6  
A1BOC C3  C4  SING N N 7  
A1BOC C4  C5  SING N N 8  
A1BOC O   C5  DOUB N N 9  
A1BOC C5  N2  SING N N 10 
A1BOC N2  C6  SING N N 11 
A1BOC C6  C7  SING N N 12 
A1BOC C7  C8  SING N N 13 
A1BOC C8  C9  SING N N 14 
A1BOC C9  C10 SING N N 15 
A1BOC N3  C10 SING N N 16 
A1BOC C10 O1  DOUB N N 17 
A1BOC C11 C9  SING N N 18 
A1BOC N2  C11 SING N N 19 
A1BOC C12 N1  SING N N 20 
A1BOC C13 C12 SING N N 21 
A1BOC C14 C13 SING N N 22 
A1BOC C15 C14 SING N N 23 
A1BOC C2  C15 SING N N 24 
A1BOC N3  H13 SING N N 25 
A1BOC N3  H12 SING N N 26 
A1BOC C4  H4  SING N N 27 
A1BOC C4  H5  SING N N 28 
A1BOC C6  H6  SING N N 29 
A1BOC C6  H7  SING N N 30 
A1BOC C7  H8  SING N N 31 
A1BOC C7  H9  SING N N 32 
A1BOC C8  H10 SING N N 33 
A1BOC C8  H11 SING N N 34 
A1BOC C13 H18 SING N N 35 
A1BOC C13 H19 SING N N 36 
A1BOC C15 H22 SING N N 37 
A1BOC C15 H23 SING N N 38 
A1BOC C9  H   SING N N 39 
A1BOC C11 H14 SING N N 40 
A1BOC C11 H15 SING N N 41 
A1BOC C   H2  SING N N 42 
A1BOC C   H3  SING N N 43 
A1BOC C   H1  SING N N 44 
A1BOC C12 H16 SING N N 45 
A1BOC C12 H17 SING N N 46 
A1BOC C14 H20 SING N N 47 
A1BOC C14 H21 SING N N 48 
# 
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 
A1BOC SMILES           ACDLabs              14.52   "O=C(Cc1c(C)nc2CCCCn21)N1CCCC(C1)C(N)=O"                                                                                       
A1BOC InChI            InChI                1.06    "InChI=1S/C16H24N4O2/c1-11-13(20-8-3-2-6-14(20)18-11)9-15(21)19-7-4-5-12(10-19)16(17)22/h12H,2-10H2,1H3,(H2,17,22)/t12-/m0/s1" 
A1BOC InChIKey         InChI                1.06    FXTPOBAQIFAHIO-LBPRGKRZSA-N                                                                                                    
A1BOC SMILES_CANONICAL CACTVS               3.385   "Cc1nc2CCCCn2c1CC(=O)N3CCC[C@@H](C3)C(N)=O"                                                                                    
A1BOC SMILES           CACTVS               3.385   "Cc1nc2CCCCn2c1CC(=O)N3CCC[CH](C3)C(N)=O"                                                                                      
A1BOC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(n2c(n1)CCCC2)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                
A1BOC SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(n2c(n1)CCCC2)CC(=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 
A1BOC "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[(4R)-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetyl}piperidine-3-carboxamide"   
A1BOC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-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 
A1BOC "Create component" 2025-01-10 RCSB 
A1BOC "Initial release"  2025-02-26 RCSB 
# 
