data_A1BPH
# 
_chem_comp.id                                    A1BPH 
_chem_comp.name                                  "(3S)-1-{[2-(cyanomethyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 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                        285.341 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPH 
_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        7HXZ 
_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 
A1BPH N1  N1  N 0 1 N N N N N N 25.158 13.910 10.480 1.186  0.168  0.853  N1  A1BPH 1  
A1BPH C4  C1  C 0 1 Y N N N N N 28.079 9.245  7.130  -4.872 1.485  -0.392 C4  A1BPH 2  
A1BPH C5  C2  C 0 1 Y N N N N N 28.435 10.528 6.814  -4.371 1.880  0.835  C5  A1BPH 3  
A1BPH C6  C3  C 0 1 Y N N N N N 27.691 11.591 7.299  -3.197 1.326  1.312  C6  A1BPH 4  
A1BPH C7  C4  C 0 1 Y N N N N N 26.563 11.378 8.089  -2.525 0.379  0.563  C7  A1BPH 5  
A1BPH C8  C5  C 0 1 N N N N N N 25.734 12.569 8.519  -1.245 -0.224 1.084  C8  A1BPH 6  
A1BPH C10 C6  C 0 1 N N N N N N 24.127 14.644 9.724  1.423  -0.964 1.759  C10 A1BPH 7  
A1BPH C13 C7  C 0 1 N N S N N N 23.975 14.211 12.608 3.286  -0.115 -0.357 C13 A1BPH 8  
A1BPH C15 C8  C 0 1 N N N N N N 25.313 14.337 11.874 2.343  0.892  0.309  C15 A1BPH 9  
A1BPH O1  O1  O 0 1 N N N N N N 24.547 15.782 14.332 5.618  0.248  -0.363 O1  A1BPH 10 
A1BPH C14 C9  C 0 1 N N N N N N 24.120 14.657 14.053 4.541  0.590  -0.804 C14 A1BPH 11 
A1BPH N2  N2  N 0 1 N N N N N N 23.814 13.751 14.977 4.466  1.600  -1.692 N2  A1BPH 12 
A1BPH C12 C10 C 0 1 N N N N N N 22.863 14.985 11.880 3.646  -1.212 0.647  C12 A1BPH 13 
A1BPH C11 C11 C 0 1 N N N N N N 22.765 14.551 10.413 2.376  -1.950 1.077  C11 A1BPH 14 
A1BPH C9  C12 C 0 1 N N N N N N 25.918 12.907 9.987  -0.069 0.533  0.522  C9  A1BPH 15 
A1BPH O   O2  O 0 1 N N N N N N 26.734 12.315 10.675 -0.251 1.469  -0.227 O   A1BPH 16 
A1BPH C2  C13 C 0 1 Y N N N N N 26.198 10.063 8.409  -3.026 -0.015 -0.663 C2  A1BPH 17 
A1BPH C1  C14 C 0 1 N N N N N N 24.935 9.769  9.199  -2.296 -1.053 -1.477 C1  A1BPH 18 
A1BPH C   C15 C 0 1 N N N N N N 24.709 8.340  9.397  -2.694 -2.397 -1.028 C   A1BPH 19 
A1BPH N   N3  N 0 1 N N N N N N 24.552 7.229  9.567  -3.000 -3.435 -0.681 N   A1BPH 20 
A1BPH C3  C16 C 0 1 Y N N N N N 26.976 9.010  7.939  -4.202 0.533  -1.138 C3  A1BPH 21 
A1BPH H4  H1  H 0 1 N N N N N N 28.656 8.415  6.750  -5.788 1.918  -0.765 H4  A1BPH 22 
A1BPH H5  H2  H 0 1 N N N N N N 29.295 10.712 6.187  -4.896 2.621  1.419  H5  A1BPH 23 
A1BPH H6  H3  H 0 1 N N N N N N 27.990 12.601 7.061  -2.805 1.635  2.270  H6  A1BPH 24 
A1BPH H7  H4  H 0 1 N N N N N N 26.030 13.441 7.917  -1.231 -0.162 2.172  H7  A1BPH 25 
A1BPH H8  H5  H 0 1 N N N N N N 24.673 12.343 8.340  -1.185 -1.268 0.778  H8  A1BPH 26 
A1BPH H9  H6  H 0 1 N N N N N N 24.421 15.702 9.651  1.871  -0.603 2.685  H9  A1BPH 27 
A1BPH H10 H7  H 0 1 N N N N N N 24.048 14.214 8.714  0.478  -1.461 1.977  H10 A1BPH 28 
A1BPH H   H8  H 0 1 N N N N N N 23.694 13.148 12.610 2.792  -0.560 -1.221 H   A1BPH 29 
A1BPH H17 H9  H 0 1 N N N N N N 25.646 15.385 11.900 2.005  1.619  -0.429 H17 A1BPH 30 
A1BPH H18 H10 H 0 1 N N N N N N 26.062 13.702 12.369 2.867  1.404  1.116  H18 A1BPH 31 
A1BPH H15 H11 H 0 1 N N N N N N 23.927 13.968 15.947 3.605  1.874  -2.044 H15 A1BPH 32 
A1BPH H16 H12 H 0 1 N N N N N N 23.471 12.853 14.702 5.274  2.054  -1.980 H16 A1BPH 33 
A1BPH H13 H13 H 0 1 N N N N N N 23.086 16.061 11.923 4.337  -1.917 0.184  H13 A1BPH 34 
A1BPH H14 H14 H 0 1 N N N N N N 21.902 14.789 12.378 4.118  -0.763 1.521  H14 A1BPH 35 
A1BPH H11 H15 H 0 1 N N N N N N 22.052 15.206 9.891  2.636  -2.746 1.774  H11 A1BPH 36 
A1BPH H12 H16 H 0 1 N N N N N N 22.409 13.511 10.368 1.890  -2.378 0.200  H12 A1BPH 37 
A1BPH H2  H17 H 0 1 N N N N N N 24.075 10.188 8.656  -2.549 -0.933 -2.530 H2  A1BPH 38 
A1BPH H1  H18 H 0 1 N N N N N N 25.017 10.251 10.184 -1.222 -0.928 -1.345 H1  A1BPH 39 
A1BPH H3  H19 H 0 1 N N N N N N 26.718 7.996  8.207  -4.594 0.225  -2.096 H3  A1BPH 40 
# 
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 
A1BPH N   C   TRIP N N 1  
A1BPH C   C1  SING N N 2  
A1BPH C1  C2  SING N N 3  
A1BPH C2  C3  DOUB Y N 4  
A1BPH C3  C4  SING Y N 5  
A1BPH C4  C5  DOUB Y N 6  
A1BPH C5  C6  SING Y N 7  
A1BPH C6  C7  DOUB Y N 8  
A1BPH C2  C7  SING Y N 9  
A1BPH C7  C8  SING N N 10 
A1BPH C8  C9  SING N N 11 
A1BPH O   C9  DOUB N N 12 
A1BPH C9  N1  SING N N 13 
A1BPH N1  C10 SING N N 14 
A1BPH C10 C11 SING N N 15 
A1BPH C11 C12 SING N N 16 
A1BPH C12 C13 SING N N 17 
A1BPH C13 C14 SING N N 18 
A1BPH N2  C14 SING N N 19 
A1BPH C14 O1  DOUB N N 20 
A1BPH C15 C13 SING N N 21 
A1BPH N1  C15 SING N N 22 
A1BPH C4  H4  SING N N 23 
A1BPH C5  H5  SING N N 24 
A1BPH C6  H6  SING N N 25 
A1BPH C8  H7  SING N N 26 
A1BPH C8  H8  SING N N 27 
A1BPH C10 H9  SING N N 28 
A1BPH C10 H10 SING N N 29 
A1BPH C13 H   SING N N 30 
A1BPH C15 H17 SING N N 31 
A1BPH C15 H18 SING N N 32 
A1BPH N2  H15 SING N N 33 
A1BPH N2  H16 SING N N 34 
A1BPH C12 H13 SING N N 35 
A1BPH C12 H14 SING N N 36 
A1BPH C11 H11 SING N N 37 
A1BPH C11 H12 SING N N 38 
A1BPH C1  H2  SING N N 39 
A1BPH C1  H1  SING N N 40 
A1BPH C3  H3  SING N N 41 
# 
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 
A1BPH SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1CC#N)N1CCCC(C1)C(N)=O"                                                                                               
A1BPH InChI            InChI                1.06    "InChI=1S/C16H19N3O2/c17-8-7-12-4-1-2-5-13(12)10-15(20)19-9-3-6-14(11-19)16(18)21/h1-2,4-5,14H,3,6-7,9-11H2,(H2,18,21)/t14-/m0/s1" 
A1BPH InChIKey         InChI                1.06    SPTOPDLRNCGQBI-AWEZNQCLSA-N                                                                                                        
A1BPH SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2CC#N"                                                                                           
A1BPH SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccccc2CC#N"                                                                                            
A1BPH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC#N)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                      
A1BPH SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC#N)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 
A1BPH "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(cyanomethyl)phenyl]acetyl}piperidine-3-carboxamide"        
A1BPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2-(cyanomethyl)phenyl]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 
A1BPH "Create component" 2025-01-13 RCSB 
A1BPH "Initial release"  2025-02-26 RCSB 
# 
