data_A1BPG
# 
_chem_comp.id                                    A1BPG 
_chem_comp.name                                  "(3S)-N~1~-(2-methylphenyl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        261.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPG 
_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        7HVG 
_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 
A1BPG N1  N1  N 0 1 N N N N N N 10.037 14.049 22.485 0.951  -1.082 0.332  N1  A1BPG 1  
A1BPG C4  C1  C 0 1 Y N N N N N 7.080  10.638 26.237 -4.547 -1.010 0.111  C4  A1BPG 2  
A1BPG C5  C2  C 0 1 Y N N N N N 7.806  11.681 25.691 -3.172 -1.036 0.239  C5  A1BPG 3  
A1BPG C6  C3  C 0 1 Y N N N N N 8.757  11.425 24.701 -2.443 0.141  0.128  C6  A1BPG 4  
A1BPG C7  C4  C 0 1 N N N N N N 9.236  13.015 22.872 -0.379 -1.041 0.114  C7  A1BPG 5  
A1BPG C8  C5  C 0 1 N N N N N N 11.068 14.724 23.290 1.677  -2.358 0.291  C8  A1BPG 6  
A1BPG C10 C6  C 0 1 N N N N N N 12.261 15.241 21.129 3.706  -1.028 -0.304 C10 A1BPG 7  
A1BPG C13 C7  C 0 1 N N N N N N 9.883  14.623 21.144 1.702  0.150  0.609  C13 A1BPG 8  
A1BPG O1  O1  O 0 1 N N N N N N 10.730 16.158 18.727 4.894  1.277  0.257  O1  A1BPG 9  
A1BPG C12 C8  C 0 1 N N N N N N 11.031 14.984 18.943 3.726  1.437  -0.027 C12 A1BPG 10 
A1BPG N2  N2  N 0 1 N N N N N N 11.218 14.102 17.976 3.196  2.676  -0.027 N2  A1BPG 11 
A1BPG C11 C9  C 0 1 N N S N N N 11.187 14.462 20.360 2.867  0.250  -0.380 C11 A1BPG 12 
A1BPG C9  C10 C 0 1 N N N N N N 12.411 14.728 22.564 2.843  -2.230 -0.694 C9  A1BPG 13 
A1BPG O   O2  O 0 1 N N N N N N 8.359  12.575 22.140 -0.973 -2.051 -0.211 O   A1BPG 14 
A1BPG N   N3  N 0 1 N N N N N N 9.472  12.504 24.113 -1.050 0.119  0.257  N   A1BPG 15 
A1BPG C1  C11 C 0 1 Y N N N N N 9.001  10.107 24.263 -3.101 1.341  -0.112 C1  A1BPG 16 
A1BPG C   C12 C 0 1 N N N N N N 10.124 9.777  23.313 -2.315 2.622  -0.229 C   A1BPG 17 
A1BPG C3  C13 C 0 1 Y N N N N N 7.284  9.350  25.798 -5.198 0.185  -0.133 C3  A1BPG 18 
A1BPG C2  C14 C 0 1 Y N N N N N 8.228  9.088  24.818 -4.476 1.360  -0.240 C2  A1BPG 19 
A1BPG H6  H1  H 0 1 N N N N N N 6.351  10.835 27.010 -5.114 -1.925 0.198  H6  A1BPG 20 
A1BPG H7  H2  H 0 1 N N N N N N 7.638  12.692 26.030 -2.663 -1.970 0.426  H7  A1BPG 21 
A1BPG H10 H3  H 0 1 N N N N N N 10.757 15.762 23.477 2.062  -2.592 1.284  H10 A1BPG 22 
A1BPG H9  H4  H 0 1 N N N N N N 11.179 14.196 24.249 1.005  -3.151 -0.038 H9  A1BPG 23 
A1BPG H13 H5  H 0 1 N N N N N N 11.979 16.304 21.158 4.550  -0.949 -0.989 H13 A1BPG 24 
A1BPG H14 H6  H 0 1 N N N N N N 13.224 15.131 20.608 4.075  -1.161 0.713  H14 A1BPG 25 
A1BPG H17 H7  H 0 1 N N N N N N 9.638  15.692 21.230 1.046  1.013  0.489  H17 A1BPG 26 
A1BPG H18 H8  H 0 1 N N N N N N 9.072  14.102 20.615 2.088  0.121  1.628  H18 A1BPG 27 
A1BPG H16 H9  H 0 1 N N N N N N 11.116 14.378 17.020 3.749  3.440  0.200  H16 A1BPG 28 
A1BPG H15 H10 H 0 1 N N N N N N 11.462 13.158 18.200 2.262  2.804  -0.254 H15 A1BPG 29 
A1BPG H   H11 H 0 1 N N N N N N 11.463 13.398 20.330 2.477  0.370  -1.391 H   A1BPG 30 
A1BPG H11 H12 H 0 1 N N N N N N 13.111 15.380 23.107 3.447  -3.137 -0.663 H11 A1BPG 31 
A1BPG H12 H13 H 0 1 N N N N N N 12.809 13.703 22.539 2.454  -2.087 -1.702 H12 A1BPG 32 
A1BPG H8  H14 H 0 1 N N N N N N 10.205 12.920 24.652 -0.567 0.938  0.448  H8  A1BPG 33 
A1BPG H2  H15 H 0 1 N N N N N N 9.749  9.802  22.279 -2.217 3.079  0.756  H2  A1BPG 34 
A1BPG H3  H16 H 0 1 N N N N N N 10.931 10.516 23.428 -1.324 2.405  -0.629 H3  A1BPG 35 
A1BPG H1  H17 H 0 1 N N N N N N 10.512 8.773  23.538 -2.835 3.307  -0.898 H1  A1BPG 36 
A1BPG H5  H18 H 0 1 N N N N N N 6.706  8.540  26.219 -6.273 0.203  -0.233 H5  A1BPG 37 
A1BPG H4  H19 H 0 1 N N N N N N 8.368  8.073  24.477 -4.987 2.293  -0.426 H4  A1BPG 38 
# 
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 
A1BPG C   C1  SING N N 1  
A1BPG C1  C2  DOUB Y N 2  
A1BPG C2  C3  SING Y N 3  
A1BPG C3  C4  DOUB Y N 4  
A1BPG C4  C5  SING Y N 5  
A1BPG C5  C6  DOUB Y N 6  
A1BPG C1  C6  SING Y N 7  
A1BPG C6  N   SING N N 8  
A1BPG N   C7  SING N N 9  
A1BPG O   C7  DOUB N N 10 
A1BPG C7  N1  SING N N 11 
A1BPG N1  C8  SING N N 12 
A1BPG C8  C9  SING N N 13 
A1BPG C9  C10 SING N N 14 
A1BPG C10 C11 SING N N 15 
A1BPG C11 C12 SING N N 16 
A1BPG N2  C12 SING N N 17 
A1BPG C12 O1  DOUB N N 18 
A1BPG C13 C11 SING N N 19 
A1BPG N1  C13 SING N N 20 
A1BPG C4  H6  SING N N 21 
A1BPG C5  H7  SING N N 22 
A1BPG C8  H10 SING N N 23 
A1BPG C8  H9  SING N N 24 
A1BPG C10 H13 SING N N 25 
A1BPG C10 H14 SING N N 26 
A1BPG C13 H17 SING N N 27 
A1BPG C13 H18 SING N N 28 
A1BPG N2  H16 SING N N 29 
A1BPG N2  H15 SING N N 30 
A1BPG C11 H   SING N N 31 
A1BPG C9  H11 SING N N 32 
A1BPG C9  H12 SING N N 33 
A1BPG N   H8  SING N N 34 
A1BPG C   H2  SING N N 35 
A1BPG C   H3  SING N N 36 
A1BPG C   H1  SING N N 37 
A1BPG C3  H5  SING N N 38 
A1BPG C2  H4  SING N N 39 
# 
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 
A1BPG SMILES           ACDLabs              14.52   "O=C(Nc1ccccc1C)N1CCCC(C1)C(N)=O"                                                                                                      
A1BPG InChI            InChI                1.06    "InChI=1S/C14H19N3O2/c1-10-5-2-3-7-12(10)16-14(19)17-8-4-6-11(9-17)13(15)18/h2-3,5,7,11H,4,6,8-9H2,1H3,(H2,15,18)(H,16,19)/t11-/m0/s1" 
A1BPG InChIKey         InChI                1.06    AIEHCHWAPRSECY-NSHDSACASA-N                                                                                                            
A1BPG SMILES_CANONICAL CACTVS               3.385   "Cc1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                 
A1BPG SMILES           CACTVS               3.385   "Cc1ccccc1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                   
A1BPG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                 
A1BPG SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1NC(=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 
A1BPG "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(2-methylphenyl)piperidine-1,3-dicarboxamide"     
A1BPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-methylphenyl)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 
A1BPG "Create component" 2025-01-13 RCSB 
A1BPG "Initial release"  2025-02-26 RCSB 
# 
