data_A1BR1
# 
_chem_comp.id                                    A1BR1 
_chem_comp.name                                  "(3S)-N~1~-[3-(cyanomethyl)phenyl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        286.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BR1 
_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        7HVA 
_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 
A1BR1 N1  N1  N 0 1 N N N N N N 7.878  14.477 23.526 0.698  0.445  0.045  N1  A1BR1 1  
A1BR1 N3  N2  N 0 1 N N N N N N 10.865 15.464 17.421 -5.350 -1.881 -0.041 N3  A1BR1 2  
A1BR1 C4  C1  C 0 1 Y N N N N N 6.495  11.628 25.367 3.185  -2.176 -0.634 C4  A1BR1 3  
A1BR1 C5  C2  C 0 1 Y N N N N N 7.238  12.360 24.459 1.980  -1.505 -0.579 C5  A1BR1 4  
A1BR1 C6  C3  C 0 1 Y N N N N N 6.954  13.702 24.267 1.918  -0.238 -0.012 C6  A1BR1 5  
A1BR1 C7  C4  C 0 1 N N N N N N 7.988  14.636 22.172 -0.458 -0.244 0.114  C7  A1BR1 6  
A1BR1 C8  C5  C 0 1 N N N N N N 9.993  16.030 22.654 -1.671 1.875  0.299  C8  A1BR1 7  
A1BR1 C10 C6  C 0 1 N N N N N N 11.355 16.638 20.633 -4.085 1.640  -0.297 C10 A1BR1 8  
A1BR1 C13 C7  C 0 1 N N N N N N 8.975  15.998 20.388 -2.855 -0.339 0.604  C13 A1BR1 9  
A1BR1 O1  O1  O 0 1 N N N N N N 9.913  17.426 17.958 -6.206 0.144  0.256  O1  A1BR1 10 
A1BR1 C12 C8  C 0 1 N N N N N N 10.374 16.327 18.291 -5.245 -0.537 -0.032 C12 A1BR1 11 
A1BR1 C11 C9  C 0 1 N N S N N N 10.352 15.872 19.740 -3.934 0.119  -0.382 C11 A1BR1 12 
A1BR1 C9  C10 C 0 1 N N N N N N 11.385 16.004 22.025 -2.764 2.307  -0.683 C9  A1BR1 13 
A1BR1 N2  N3  N 0 1 N N N N N N 9.002  15.433 21.743 -1.618 0.407  0.331  N2  A1BR1 14 
A1BR1 O   O2  O 0 1 N N N N N N 7.200  14.165 21.381 -0.455 -1.452 -0.019 O   A1BR1 15 
A1BR1 C3  C11 C 0 1 Y N N N N N 5.485  12.231 26.096 4.328  -1.592 -0.120 C3  A1BR1 16 
A1BR1 C14 C12 C 0 1 Y N N N N N 5.911  14.293 24.974 3.068  0.348  0.498  C14 A1BR1 17 
A1BR1 C2  C13 C 0 1 Y N N N N N 5.180  13.570 25.911 4.269  -0.333 0.450  C2  A1BR1 18 
A1BR1 C1  C14 C 0 1 N N N N N N 4.096  14.250 26.725 5.517  0.300  1.009  C1  A1BR1 19 
A1BR1 C   C15 C 0 1 N N N N N N 2.751  14.061 26.183 6.187  1.078  -0.046 C   A1BR1 20 
A1BR1 N   N4  N 0 1 N N N N N N 1.692  13.926 25.784 6.703  1.679  -0.859 N   A1BR1 21 
A1BR1 H6  H1  H 0 1 N N N N N N 8.547  14.981 24.071 0.685  1.415  0.038  H6  A1BR1 22 
A1BR1 H14 H2  H 0 1 N N N N N N 10.875 15.687 16.446 -6.194 -2.303 0.184  H14 A1BR1 23 
A1BR1 H13 H3  H 0 1 N N N N N N 11.227 14.587 17.737 -4.581 -2.426 -0.271 H13 A1BR1 24 
A1BR1 H4  H4  H 0 1 N N N N N N 6.704  10.578 25.508 3.234  -3.161 -1.074 H4  A1BR1 25 
A1BR1 H5  H5  H 0 1 N N N N N N 8.035  11.888 23.903 1.087  -1.963 -0.977 H5  A1BR1 26 
A1BR1 H7  H6  H 0 1 N N N N N N 9.710  17.072 22.863 -0.709 2.268  -0.028 H7  A1BR1 27 
A1BR1 H8  H7  H 0 1 N N N N N N 10.010 15.459 23.594 -1.902 2.256  1.294  H8  A1BR1 28 
A1BR1 H11 H8  H 0 1 N N N N N N 11.044 17.690 20.716 -4.870 1.965  -0.980 H11 A1BR1 29 
A1BR1 H12 H9  H 0 1 N N N N N N 12.358 16.587 20.185 -4.351 1.922  0.722  H12 A1BR1 30 
A1BR1 H15 H10 H 0 1 N N N N N N 8.694  17.060 20.442 -3.184 -0.140 1.624  H15 A1BR1 31 
A1BR1 H16 H11 H 0 1 N N N N N N 8.236  15.454 19.781 -2.675 -1.407 0.480  H16 A1BR1 32 
A1BR1 H   H12 H 0 1 N N N N N N 10.635 14.809 19.762 -3.645 -0.162 -1.394 H   A1BR1 33 
A1BR1 H9  H13 H 0 1 N N N N N N 12.082 16.566 22.664 -2.879 3.391  -0.645 H9  A1BR1 34 
A1BR1 H10 H14 H 0 1 N N N N N N 11.725 14.961 21.941 -2.486 2.006  -1.693 H10 A1BR1 35 
A1BR1 H3  H15 H 0 1 N N N N N N 4.928  11.651 26.817 5.270  -2.119 -0.164 H3  A1BR1 36 
A1BR1 H17 H16 H 0 1 N N N N N N 5.665  15.329 24.792 3.023  1.333  0.939  H17 A1BR1 37 
A1BR1 H2  H17 H 0 1 N N N N N N 4.310  15.329 26.757 5.251  0.960  1.834  H2  A1BR1 38 
A1BR1 H1  H18 H 0 1 N N N N N N 4.120  13.841 27.746 6.189  -0.479 1.368  H1  A1BR1 39 
# 
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 
A1BR1 N   C   TRIP N N 1  
A1BR1 C   C1  SING N N 2  
A1BR1 C1  C2  SING N N 3  
A1BR1 C2  C3  DOUB Y N 4  
A1BR1 C3  C4  SING Y N 5  
A1BR1 C4  C5  DOUB Y N 6  
A1BR1 C5  C6  SING Y N 7  
A1BR1 C6  N1  SING N N 8  
A1BR1 N1  C7  SING N N 9  
A1BR1 O   C7  DOUB N N 10 
A1BR1 C7  N2  SING N N 11 
A1BR1 N2  C8  SING N N 12 
A1BR1 C8  C9  SING N N 13 
A1BR1 C9  C10 SING N N 14 
A1BR1 C10 C11 SING N N 15 
A1BR1 C11 C12 SING N N 16 
A1BR1 N3  C12 SING N N 17 
A1BR1 C12 O1  DOUB N N 18 
A1BR1 C13 C11 SING N N 19 
A1BR1 N2  C13 SING N N 20 
A1BR1 C14 C6  DOUB Y N 21 
A1BR1 C2  C14 SING Y N 22 
A1BR1 N1  H6  SING N N 23 
A1BR1 N3  H14 SING N N 24 
A1BR1 N3  H13 SING N N 25 
A1BR1 C4  H4  SING N N 26 
A1BR1 C5  H5  SING N N 27 
A1BR1 C8  H7  SING N N 28 
A1BR1 C8  H8  SING N N 29 
A1BR1 C10 H11 SING N N 30 
A1BR1 C10 H12 SING N N 31 
A1BR1 C13 H15 SING N N 32 
A1BR1 C13 H16 SING N N 33 
A1BR1 C11 H   SING N N 34 
A1BR1 C9  H9  SING N N 35 
A1BR1 C9  H10 SING N N 36 
A1BR1 C3  H3  SING N N 37 
A1BR1 C14 H17 SING N N 38 
A1BR1 C1  H2  SING N N 39 
A1BR1 C1  H1  SING N N 40 
# 
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 
A1BR1 SMILES           ACDLabs              14.52   "O=C(Nc1cc(CC#N)ccc1)N1CCCC(C1)C(N)=O"                                                                                                      
A1BR1 InChI            InChI                1.06    "InChI=1S/C15H18N4O2/c16-7-6-11-3-1-5-13(9-11)18-15(21)19-8-2-4-12(10-19)14(17)20/h1,3,5,9,12H,2,4,6,8,10H2,(H2,17,20)(H,18,21)/t12-/m0/s1" 
A1BR1 InChIKey         InChI                1.06    UDNDCMKCZBQOCR-LBPRGKRZSA-N                                                                                                                 
A1BR1 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc(CC#N)c2"                                                                                                  
A1BR1 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Nc2cccc(CC#N)c2"                                                                                                   
A1BR1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)CC#N"                                                                                               
A1BR1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)NC(=O)N2CCCC(C2)C(=O)N)CC#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 
A1BR1 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[3-(cyanomethyl)phenyl]piperidine-1,3-dicarboxamide"     
A1BR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-[3-(cyanomethyl)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 
A1BR1 "Create component" 2025-01-14 RCSB 
A1BR1 "Initial release"  2025-02-26 RCSB 
# 
