data_A1BN2
# 
_chem_comp.id                                    A1BN2 
_chem_comp.name                                  "(3S)-N~1~-(2-methoxyphenyl)-N~1~-methylpiperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N3 O3" 
_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                        291.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BN2 
_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        7HW6 
_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 
A1BN2 N1  N1  N 0 1 N N N N N N 10.395 14.121 22.421 0.662  0.869  0.538  N1  A1BN2 1  
A1BN2 C4  C1  C 0 1 Y N N N N N 6.684  10.977 25.684 -1.665 -1.623 -2.186 C4  A1BN2 2  
A1BN2 C5  C2  C 0 1 Y N N N N N 7.264  11.916 24.844 -1.279 -0.327 -1.901 C5  A1BN2 3  
A1BN2 C6  C3  C 0 1 Y N N N N N 8.264  11.523 23.961 -1.715 0.285  -0.735 C6  A1BN2 4  
A1BN2 C7  C4  C 0 1 N N N N N N 7.922  12.941 21.966 -2.282 2.698  -0.602 C7  A1BN2 5  
A1BN2 C8  C5  C 0 1 N N N N N N 10.097 12.964 23.091 -0.073 1.853  -0.018 C8  A1BN2 6  
A1BN2 C10 C6  C 0 1 N N N N N N 12.545 15.278 22.391 0.543  -1.568 0.589  C10 A1BN2 7  
A1BN2 C13 C7  C 0 1 N N N N N N 11.104 15.054 18.794 4.144  -0.433 -0.057 C13 A1BN2 8  
A1BN2 O2  O1  O 0 1 N N N N N N 10.693 16.190 18.541 4.708  -1.311 0.561  O2  A1BN2 9  
A1BN2 N2  N2  N 0 1 N N N N N N 11.339 14.147 17.856 4.864  0.515  -0.689 N2  A1BN2 10 
A1BN2 C12 C8  C 0 1 N N S N N N 11.398 14.629 20.223 2.639  -0.402 -0.118 C12 A1BN2 11 
A1BN2 C11 C9  C 0 1 N N N N N N 12.268 15.679 20.940 2.071  -1.579 0.678  C11 A1BN2 12 
A1BN2 C9  C10 C 0 1 N N N N N N 11.251 15.072 23.140 0.010  -0.269 1.201  C9  A1BN2 13 
A1BN2 C14 C11 C 0 1 N N N N N N 10.107 14.489 21.030 2.130  0.910  0.486  C14 A1BN2 14 
A1BN2 O1  O2  O 0 1 N N N N N N 10.944 12.410 23.778 0.395  2.969  -0.135 O1  A1BN2 15 
A1BN2 N   N3  N 0 1 N N N N N N 8.802  12.487 23.040 -1.326 1.600  -0.444 N   A1BN2 16 
A1BN2 C1  C12 C 0 1 Y N N N N N 8.699  10.192 23.934 -2.541 -0.410 0.145  C1  A1BN2 17 
A1BN2 O   O3  O 0 1 N N N N N N 9.782  9.932  23.131 -2.968 0.183  1.292  O   A1BN2 18 
A1BN2 C   C13 C 0 1 N N N N N N 10.221 8.576  23.004 -3.808 -0.592 2.150  C   A1BN2 19 
A1BN2 C3  C14 C 0 1 Y N N N N N 7.081  9.657  25.633 -2.489 -2.311 -1.315 C3  A1BN2 20 
A1BN2 C2  C15 C 0 1 Y N N N N N 8.083  9.257  24.755 -2.923 -1.709 -0.148 C2  A1BN2 21 
A1BN2 H6  H1  H 0 1 N N N N N N 5.918  11.281 26.382 -1.324 -2.099 -3.095 H6  A1BN2 22 
A1BN2 H7  H2  H 0 1 N N N N N N 6.941  12.946 24.875 -0.638 0.209  -2.585 H7  A1BN2 23 
A1BN2 H9  H3  H 0 1 N N N N N N 8.454  13.671 21.339 -2.759 2.906  0.356  H9  A1BN2 24 
A1BN2 H8  H4  H 0 1 N N N N N N 7.620  12.080 21.351 -1.758 3.590  -0.947 H8  A1BN2 25 
A1BN2 H10 H5  H 0 1 N N N N N N 7.028  13.413 22.400 -3.041 2.418  -1.333 H10 A1BN2 26 
A1BN2 H13 H6  H 0 1 N N N N N N 13.124 16.074 22.882 0.239  -1.629 -0.456 H13 A1BN2 27 
A1BN2 H14 H7  H 0 1 N N N N N N 13.123 14.342 22.404 0.140  -2.420 1.136  H14 A1BN2 28 
A1BN2 H18 H8  H 0 1 N N N N N N 11.183 14.371 16.894 5.833  0.495  -0.650 H18 A1BN2 29 
A1BN2 H17 H9  H 0 1 N N N N N N 11.672 13.239 18.111 4.413  1.217  -1.184 H17 A1BN2 30 
A1BN2 H   H10 H 0 1 N N N N N N 11.928 13.665 20.216 2.315  -0.475 -1.157 H   A1BN2 31 
A1BN2 H15 H11 H 0 1 N N N N N N 11.743 16.646 20.930 2.375  -1.493 1.721  H15 A1BN2 32 
A1BN2 H16 H12 H 0 1 N N N N N N 13.225 15.776 20.406 2.451  -2.514 0.265  H16 A1BN2 33 
A1BN2 H12 H13 H 0 1 N N N N N N 10.727 16.035 23.232 0.235  -0.248 2.267  H12 A1BN2 34 
A1BN2 H11 H14 H 0 1 N N N N N N 11.471 14.677 24.143 -1.068 -0.210 1.052  H11 A1BN2 35 
A1BN2 H19 H15 H 0 1 N N N N N N 9.568  15.448 21.016 2.450  1.747  -0.135 H19 A1BN2 36 
A1BN2 H20 H16 H 0 1 N N N N N N 9.480  13.709 20.574 2.528  1.027  1.494  H20 A1BN2 37 
A1BN2 H2  H17 H 0 1 N N N N N N 11.091 8.533  22.332 -4.713 -0.876 1.612  H2  A1BN2 38 
A1BN2 H1  H18 H 0 1 N N N N N N 10.502 8.188  23.994 -3.276 -1.490 2.464  H1  A1BN2 39 
A1BN2 H3  H19 H 0 1 N N N N N N 9.407  7.965  22.588 -4.076 -0.002 3.026  H3  A1BN2 40 
A1BN2 H5  H20 H 0 1 N N N N N N 6.611  8.930  26.279 -2.788 -3.323 -1.543 H5  A1BN2 41 
A1BN2 H4  H21 H 0 1 N N N N N N 8.382  8.220  24.712 -3.563 -2.250 0.532  H4  A1BN2 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 
A1BN2 C   O   SING N N 1  
A1BN2 O   C1  SING N N 2  
A1BN2 C1  C2  DOUB Y N 3  
A1BN2 C2  C3  SING Y N 4  
A1BN2 C3  C4  DOUB Y N 5  
A1BN2 C4  C5  SING Y N 6  
A1BN2 C5  C6  DOUB Y N 7  
A1BN2 C1  C6  SING Y N 8  
A1BN2 C6  N   SING N N 9  
A1BN2 C7  N   SING N N 10 
A1BN2 N   C8  SING N N 11 
A1BN2 O1  C8  DOUB N N 12 
A1BN2 C8  N1  SING N N 13 
A1BN2 N1  C9  SING N N 14 
A1BN2 C9  C10 SING N N 15 
A1BN2 C10 C11 SING N N 16 
A1BN2 C11 C12 SING N N 17 
A1BN2 C12 C13 SING N N 18 
A1BN2 N2  C13 SING N N 19 
A1BN2 C13 O2  DOUB N N 20 
A1BN2 C14 C12 SING N N 21 
A1BN2 N1  C14 SING N N 22 
A1BN2 C4  H6  SING N N 23 
A1BN2 C5  H7  SING N N 24 
A1BN2 C7  H9  SING N N 25 
A1BN2 C7  H8  SING N N 26 
A1BN2 C7  H10 SING N N 27 
A1BN2 C10 H13 SING N N 28 
A1BN2 C10 H14 SING N N 29 
A1BN2 N2  H18 SING N N 30 
A1BN2 N2  H17 SING N N 31 
A1BN2 C12 H   SING N N 32 
A1BN2 C11 H15 SING N N 33 
A1BN2 C11 H16 SING N N 34 
A1BN2 C9  H12 SING N N 35 
A1BN2 C9  H11 SING N N 36 
A1BN2 C14 H19 SING N N 37 
A1BN2 C14 H20 SING N N 38 
A1BN2 C   H2  SING N N 39 
A1BN2 C   H1  SING N N 40 
A1BN2 C   H3  SING N N 41 
A1BN2 C3  H5  SING N N 42 
A1BN2 C2  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 
A1BN2 SMILES           ACDLabs              14.52   "O=C(N(C)c1ccccc1OC)N1CCCC(C1)C(N)=O"                                                                                                  
A1BN2 InChI            InChI                1.06    "InChI=1S/C15H21N3O3/c1-17(12-7-3-4-8-13(12)21-2)15(20)18-9-5-6-11(10-18)14(16)19/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,16,19)/t11-/m0/s1" 
A1BN2 InChIKey         InChI                1.06    BAFLNQPOAQUAMV-NSHDSACASA-N                                                                                                            
A1BN2 SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1N(C)C(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                             
A1BN2 SMILES           CACTVS               3.385   "COc1ccccc1N(C)C(=O)N2CCC[CH](C2)C(N)=O"                                                                                               
A1BN2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(c1ccccc1OC)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                             
A1BN2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(c1ccccc1OC)C(=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 
A1BN2 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(2-methoxyphenyl)-N~1~-methylpiperidine-1,3-dicarboxamide"       
A1BN2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-methoxyphenyl)-~{N}1-methyl-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 
A1BN2 "Create component" 2025-01-10 RCSB 
A1BN2 "Initial release"  2025-02-26 RCSB 
# 
