data_A1BPV
# 
_chem_comp.id                                    A1BPV 
_chem_comp.name                                  "(3S)-N~1~-[2-(methoxymethyl)phenyl]piperidine-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                     2025-01-13 
_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                        291.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPV 
_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        7HVB 
_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 
A1BPV N1  N1  N 0 1 N N N N N N 9.922  14.243 22.439 1.528  1.280  -0.290 N1  A1BPV 1  
A1BPV C4  C1  C 0 1 Y N N N N N 6.932  10.064 26.230 -4.758 1.212  0.041  C4  A1BPV 2  
A1BPV C5  C2  C 0 1 Y N N N N N 6.470  11.350 26.327 -3.882 2.269  -0.122 C5  A1BPV 3  
A1BPV C6  C3  C 0 1 Y N N N N N 7.096  12.373 25.629 -2.525 2.033  -0.236 C6  A1BPV 4  
A1BPV C7  C4  C 0 1 Y N N N N N 8.212  12.089 24.841 -2.042 0.733  -0.187 C7  A1BPV 5  
A1BPV C8  C5  C 0 1 N N N N N N 9.045  13.284 22.858 0.212  1.487  -0.086 C8  A1BPV 6  
A1BPV C10 C6  C 0 1 N N N N N N 12.194 15.199 22.592 3.587  1.979  0.817  C10 A1BPV 7  
A1BPV C13 C7  C 0 1 N N N N N N 11.029 15.031 18.881 3.754  -1.747 -0.054 C13 A1BPV 8  
A1BPV O2  O1  O 0 1 N N N N N N 10.663 16.183 18.602 4.937  -1.803 -0.317 O2  A1BPV 9  
A1BPV N2  N2  N 0 1 N N N N N N 11.314 14.122 17.964 2.994  -2.857 -0.132 N2  A1BPV 10 
A1BPV C12 C8  C 0 1 N N S N N N 11.158 14.576 20.325 3.135  -0.437 0.360  C12 A1BPV 11 
A1BPV C11 C9  C 0 1 N N N N N N 12.277 15.335 21.066 4.208  0.655  0.365  C11 A1BPV 12 
A1BPV C9  C10 C 0 1 N N N N N N 11.277 14.074 22.993 2.488  2.386  -0.169 C9  A1BPV 13 
A1BPV C14 C11 C 0 1 N N N N N N 9.828  14.747 21.062 2.031  -0.058 -0.632 C14 A1BPV 14 
A1BPV O1  O2  O 0 1 N N N N N N 8.269  12.741 22.086 -0.181 2.574  0.292  O1  A1BPV 15 
A1BPV N   N3  N 0 1 N N N N N N 8.970  13.094 24.201 -0.669 0.490  -0.301 N   A1BPV 16 
A1BPV C3  C12 C 0 1 Y N N N N N 8.017  9.771  25.425 -4.279 -0.084 0.095  C3  A1BPV 17 
A1BPV C2  C13 C 0 1 Y N N N N N 8.677  10.772 24.720 -2.925 -0.327 -0.023 C2  A1BPV 18 
A1BPV C1  C14 C 0 1 N N N N N N 9.852  10.387 23.858 -2.404 -1.740 0.036  C1  A1BPV 19 
A1BPV O   O3  O 0 1 N N N N N N 10.152 9.028  24.041 -3.496 -2.643 0.218  O   A1BPV 20 
A1BPV C   C15 C 0 1 N N N N N N 10.501 8.415  22.830 -3.109 -4.017 0.287  C   A1BPV 21 
A1BPV H7  H1  H 0 1 N N N N N N 6.446  9.275  26.785 -5.818 1.399  0.130  H7  A1BPV 22 
A1BPV H8  H2  H 0 1 N N N N N N 5.615  11.569 26.949 -4.258 3.281  -0.160 H8  A1BPV 23 
A1BPV H9  H3  H 0 1 N N N N N N 6.721  13.384 25.695 -1.842 2.859  -0.363 H9  A1BPV 24 
A1BPV H14 H4  H 0 1 N N N N N N 11.813 16.140 23.015 3.157  1.859  1.812  H14 A1BPV 25 
A1BPV H13 H5  H 0 1 N N N N N N 13.200 15.000 22.989 4.356  2.751  0.844  H13 A1BPV 26 
A1BPV H18 H6  H 0 1 N N N N N N 11.238 14.350 16.993 3.392  -3.701 -0.398 H18 A1BPV 27 
A1BPV H17 H7  H 0 1 N N N N N N 11.605 13.206 18.241 2.048  -2.813 0.079  H17 A1BPV 28 
A1BPV H   H8  H 0 1 N N N N N N 11.415 13.506 20.327 2.711  -0.535 1.359  H   A1BPV 29 
A1BPV H15 H9  H 0 1 N N N N N N 12.207 16.402 20.806 4.615  0.769  -0.639 H15 A1BPV 30 
A1BPV H16 H10 H 0 1 N N N N N N 13.248 14.939 20.732 5.007  0.376  1.052  H16 A1BPV 31 
A1BPV H11 H11 H 0 1 N N N N N N 11.211 14.044 24.091 2.930  2.595  -1.143 H11 A1BPV 32 
A1BPV H12 H12 H 0 1 N N N N N N 11.696 13.126 22.625 1.976  3.275  0.200  H12 A1BPV 33 
A1BPV H19 H13 H 0 1 N N N N N N 9.565  15.815 21.087 1.218  -0.781 -0.568 H19 A1BPV 34 
A1BPV H20 H14 H 0 1 N N N N N N 9.046  14.189 20.527 2.436  -0.048 -1.644 H20 A1BPV 35 
A1BPV H10 H15 H 0 1 N N N N N N 9.494  13.716 24.783 -0.350 -0.396 -0.535 H10 A1BPV 36 
A1BPV H6  H16 H 0 1 N N N N N N 8.357  8.749  25.342 -4.966 -0.908 0.222  H6  A1BPV 37 
A1BPV H4  H17 H 0 1 N N N N N N 10.725 10.995 24.138 -1.889 -1.977 -0.896 H4  A1BPV 38 
A1BPV H5  H18 H 0 1 N N N N N N 9.604  10.567 22.802 -1.709 -1.837 0.870  H5  A1BPV 39 
A1BPV H2  H19 H 0 1 N N N N N N 10.729 7.354  23.008 -3.995 -4.638 0.426  H2  A1BPV 40 
A1BPV H3  H20 H 0 1 N N N N N N 9.662  8.496  22.123 -2.609 -4.301 -0.638 H3  A1BPV 41 
A1BPV H1  H21 H 0 1 N N N N N N 11.385 8.915  22.408 -2.429 -4.161 1.127  H1  A1BPV 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 
A1BPV C   O   SING N N 1  
A1BPV O   C1  SING N N 2  
A1BPV C1  C2  SING N N 3  
A1BPV C2  C3  DOUB Y N 4  
A1BPV C3  C4  SING Y N 5  
A1BPV C4  C5  DOUB Y N 6  
A1BPV C5  C6  SING Y N 7  
A1BPV C6  C7  DOUB Y N 8  
A1BPV C2  C7  SING Y N 9  
A1BPV C7  N   SING N N 10 
A1BPV N   C8  SING N N 11 
A1BPV O1  C8  DOUB N N 12 
A1BPV C8  N1  SING N N 13 
A1BPV N1  C9  SING N N 14 
A1BPV C9  C10 SING N N 15 
A1BPV C10 C11 SING N N 16 
A1BPV C11 C12 SING N N 17 
A1BPV C12 C13 SING N N 18 
A1BPV N2  C13 SING N N 19 
A1BPV C13 O2  DOUB N N 20 
A1BPV C14 C12 SING N N 21 
A1BPV N1  C14 SING N N 22 
A1BPV C4  H7  SING N N 23 
A1BPV C5  H8  SING N N 24 
A1BPV C6  H9  SING N N 25 
A1BPV C10 H14 SING N N 26 
A1BPV C10 H13 SING N N 27 
A1BPV N2  H18 SING N N 28 
A1BPV N2  H17 SING N N 29 
A1BPV C12 H   SING N N 30 
A1BPV C11 H15 SING N N 31 
A1BPV C11 H16 SING N N 32 
A1BPV C9  H11 SING N N 33 
A1BPV C9  H12 SING N N 34 
A1BPV C14 H19 SING N N 35 
A1BPV C14 H20 SING N N 36 
A1BPV N   H10 SING N N 37 
A1BPV C3  H6  SING N N 38 
A1BPV C1  H4  SING N N 39 
A1BPV C1  H5  SING N N 40 
A1BPV C   H2  SING N N 41 
A1BPV C   H3  SING N N 42 
A1BPV C   H1  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 
A1BPV SMILES           ACDLabs              14.52   "O=C(Nc1ccccc1COC)N1CCCC(C1)C(N)=O"                                                                                                           
A1BPV InChI            InChI                1.06    "InChI=1S/C15H21N3O3/c1-21-10-12-5-2-3-7-13(12)17-15(20)18-8-4-6-11(9-18)14(16)19/h2-3,5,7,11H,4,6,8-10H2,1H3,(H2,16,19)(H,17,20)/t11-/m0/s1" 
A1BPV InChIKey         InChI                1.06    GUBBGFXTNMOAAR-NSHDSACASA-N                                                                                                                   
A1BPV SMILES_CANONICAL CACTVS               3.385   "COCc1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                      
A1BPV SMILES           CACTVS               3.385   "COCc1ccccc1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                        
A1BPV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COCc1ccccc1NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                      
A1BPV SMILES           "OpenEye OEToolkits" 3.1.0.0 "COCc1ccccc1NC(=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 
A1BPV "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[2-(methoxymethyl)phenyl]piperidine-1,3-dicarboxamide"     
A1BPV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-[2-(methoxymethyl)phenyl]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 
A1BPV "Create component" 2025-01-13 RCSB 
A1BPV "Initial release"  2025-02-26 RCSB 
# 
