data_A1BSY
# 
_chem_comp.id                                    A1BSY 
_chem_comp.name                                  "(3S)-N~1~-(5-cyano-2-methoxyphenyl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        302.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSY 
_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        7HYR 
_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 
A1BSY N1  N1  N 0 1 N N N N N N 9.493  12.133 24.088 -0.744 0.818  0.182  N1  A1BSY 1  
A1BSY N3  N2  N 0 1 N N N N N N 11.383 13.571 17.858 4.923  -2.223 -0.588 N3  A1BSY 2  
A1BSY C4  C1  C 0 1 Y N N N N N 7.304  10.311 26.450 -3.580 -1.542 0.181  C4  A1BSY 3  
A1BSY C5  C2  C 0 1 N N N N N N 6.562  10.598 27.653 -3.822 -2.943 0.347  C5  A1BSY 4  
A1BSY C6  C3  C 0 1 Y N N N N N 7.958  11.353 25.806 -2.277 -1.042 0.262  C6  A1BSY 5  
A1BSY C7  C4  C 0 1 Y N N N N N 8.800  11.097 24.743 -2.049 0.312  0.101  C7  A1BSY 6  
A1BSY C8  C5  C 0 1 N N N N N N 9.311  12.512 22.799 0.304  0.034  -0.141 C8  A1BSY 7  
A1BSY C10 C6  C 0 1 N N N N N N 12.511 14.105 22.452 2.928  1.922  1.277  C10 A1BSY 8  
A1BSY C13 C7  C 0 1 N N N N N N 11.145 14.427 18.834 5.004  -0.930 -0.215 C13 A1BSY 9  
A1BSY O2  O1  O 0 1 N N N N N N 10.762 15.585 18.635 6.052  -0.331 -0.326 O2  A1BSY 10 
A1BSY C12 C8  C 0 1 N N S N N N 11.306 13.886 20.244 3.791  -0.229 0.341  C12 A1BSY 11 
A1BSY C11 C9  C 0 1 N N N N N N 12.370 14.662 21.032 4.150  1.219  0.682  C11 A1BSY 12 
A1BSY C9  C10 C 0 1 N N N N N N 11.180 14.134 23.167 1.797  1.935  0.243  C9  A1BSY 13 
A1BSY C14 C11 C 0 1 N N N N N N 9.978  14.023 20.986 2.670  -0.241 -0.704 C14 A1BSY 14 
A1BSY N2  N3  N 0 1 N N N N N N 10.113 13.521 22.357 1.545  0.557  -0.199 N2  A1BSY 15 
A1BSY O1  O2  O 0 1 N N N N N N 8.440  12.025 22.091 0.130  -1.146 -0.379 O1  A1BSY 16 
A1BSY C1  C12 C 0 1 Y N N N N N 8.987  9.770  24.309 -3.118 1.176  -0.142 C1  A1BSY 17 
A1BSY O   O3  O 0 1 N N N N N N 9.919  9.625  23.319 -2.893 2.506  -0.295 O   A1BSY 18 
A1BSY C   C13 C 0 1 N N N N N N 10.361 8.302  22.996 -4.033 3.333  -0.536 C   A1BSY 19 
A1BSY N   N4  N 0 1 N N N N N N 6.000  10.869 28.609 -4.015 -4.055 0.479  N   A1BSY 20 
A1BSY C3  C14 C 0 1 Y N N N N N 7.456  9.002  25.998 -4.644 -0.672 -0.067 C3  A1BSY 21 
A1BSY C2  C15 C 0 1 Y N N N N N 8.299  8.725  24.929 -4.411 0.678  -0.222 C2  A1BSY 22 
A1BSY H7  H1  H 0 1 N N N N N N 10.178 12.632 24.619 -0.595 1.733  0.466  H7  A1BSY 23 
A1BSY H15 H2  H 0 1 N N N N N N 11.255 13.850 16.906 5.703  -2.674 -0.946 H15 A1BSY 24 
A1BSY H14 H3  H 0 1 N N N N N N 11.692 12.644 18.070 4.084  -2.702 -0.499 H14 A1BSY 25 
A1BSY H6  H4  H 0 1 N N N N N N 7.807  12.369 26.139 -1.451 -1.712 0.451  H6  A1BSY 26 
A1BSY H10 H5  H 0 1 N N N N N N 13.235 14.716 23.010 2.599  1.389  2.169  H10 A1BSY 27 
A1BSY H11 H6  H 0 1 N N N N N N 12.871 13.067 22.399 3.190  2.947  1.542  H11 A1BSY 28 
A1BSY H   H7  H 0 1 N N N N N N 11.590 12.824 20.199 3.455  -0.743 1.242  H   A1BSY 29 
A1BSY H12 H8  H 0 1 N N N N N N 12.077 15.721 21.088 4.463  1.738  -0.223 H12 A1BSY 30 
A1BSY H13 H9  H 0 1 N N N N N N 13.336 14.576 20.514 4.964  1.230  1.407  H13 A1BSY 31 
A1BSY H9  H10 H 0 1 N N N N N N 10.911 15.180 23.378 0.894  2.346  0.694  H9  A1BSY 32 
A1BSY H8  H11 H 0 1 N N N N N N 11.272 13.581 24.113 2.090  2.546  -0.611 H8  A1BSY 33 
A1BSY H16 H12 H 0 1 N N N N N N 9.684  15.083 21.014 3.035  0.191  -1.636 H16 A1BSY 34 
A1BSY H17 H13 H 0 1 N N N N N N 9.206  13.442 20.460 2.345  -1.266 -0.879 H17 A1BSY 35 
A1BSY H2  H14 H 0 1 N N N N N N 11.105 8.351  22.187 -3.714 4.371  -0.639 H2  A1BSY 36 
A1BSY H1  H15 H 0 1 N N N N N N 10.816 7.840  23.885 -4.528 3.012  -1.453 H1  A1BSY 37 
A1BSY H3  H16 H 0 1 N N N N N N 9.502  7.698  22.668 -4.727 3.248  0.300  H3  A1BSY 38 
A1BSY H5  H17 H 0 1 N N N N N N 6.917  8.200  26.480 -5.652 -1.056 -0.130 H5  A1BSY 39 
A1BSY H4  H18 H 0 1 N N N N N N 8.421  7.710  24.581 -5.235 1.350  -0.410 H4  A1BSY 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 
A1BSY C   O   SING N N 1  
A1BSY O   C1  SING N N 2  
A1BSY C1  C2  DOUB Y N 3  
A1BSY C2  C3  SING Y N 4  
A1BSY C3  C4  DOUB Y N 5  
A1BSY C5  C4  SING N N 6  
A1BSY N   C5  TRIP N N 7  
A1BSY C4  C6  SING Y N 8  
A1BSY C6  C7  DOUB Y N 9  
A1BSY C1  C7  SING Y N 10 
A1BSY C7  N1  SING N N 11 
A1BSY N1  C8  SING N N 12 
A1BSY O1  C8  DOUB N N 13 
A1BSY C8  N2  SING N N 14 
A1BSY N2  C9  SING N N 15 
A1BSY C9  C10 SING N N 16 
A1BSY C10 C11 SING N N 17 
A1BSY C11 C12 SING N N 18 
A1BSY C12 C13 SING N N 19 
A1BSY N3  C13 SING N N 20 
A1BSY C13 O2  DOUB N N 21 
A1BSY C14 C12 SING N N 22 
A1BSY N2  C14 SING N N 23 
A1BSY N1  H7  SING N N 24 
A1BSY N3  H15 SING N N 25 
A1BSY N3  H14 SING N N 26 
A1BSY C6  H6  SING N N 27 
A1BSY C10 H10 SING N N 28 
A1BSY C10 H11 SING N N 29 
A1BSY C12 H   SING N N 30 
A1BSY C11 H12 SING N N 31 
A1BSY C11 H13 SING N N 32 
A1BSY C9  H9  SING N N 33 
A1BSY C9  H8  SING N N 34 
A1BSY C14 H16 SING N N 35 
A1BSY C14 H17 SING N N 36 
A1BSY C   H2  SING N N 37 
A1BSY C   H1  SING N N 38 
A1BSY C   H3  SING N N 39 
A1BSY C3  H5  SING N N 40 
A1BSY C2  H4  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 
A1BSY SMILES           ACDLabs              14.52   "O=C(Nc1cc(C#N)ccc1OC)N1CCCC(C1)C(N)=O"                                                                                                       
A1BSY InChI            InChI                1.06    "InChI=1S/C15H18N4O3/c1-22-13-5-4-10(8-16)7-12(13)18-15(21)19-6-2-3-11(9-19)14(17)20/h4-5,7,11H,2-3,6,9H2,1H3,(H2,17,20)(H,18,21)/t11-/m0/s1" 
A1BSY InChIKey         InChI                1.06    TYTJRRUJUZJIIU-NSHDSACASA-N                                                                                                                   
A1BSY SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)C#N"                                                                                                  
A1BSY SMILES           CACTVS               3.385   "COc1ccc(cc1NC(=O)N2CCC[CH](C2)C(N)=O)C#N"                                                                                                    
A1BSY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(=O)N)C#N"                                                                                                  
A1BSY SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1NC(=O)N2CCCC(C2)C(=O)N)C#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 
A1BSY "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(5-cyano-2-methoxyphenyl)piperidine-1,3-dicarboxamide"      
A1BSY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(5-cyano-2-methoxy-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 
A1BSY "Create component" 2025-01-15 RCSB 
A1BSY "Initial release"  2025-02-26 RCSB 
# 
