data_A1BSC
# 
_chem_comp.id                                    A1BSC 
_chem_comp.name                                  "(3S)-1-{[2-(hydroxymethyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        276.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSC 
_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        7HYI 
_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 
A1BSC N1  N1  N 0 1 N N N N N N 25.222 13.778 10.511 1.124  0.898  0.079  N1  A1BSC 1  
A1BSC C4  C1  C 0 1 N N N N N N 24.179 14.454 9.720  1.455  1.648  1.299  C4  A1BSC 2  
A1BSC C5  C2  C 0 1 N N N N N N 25.990 12.764 10.057 -0.160 0.645  -0.244 C5  A1BSC 3  
A1BSC C6  C3  C 0 1 N N N N N N 25.715 12.290 8.641  -1.272 1.133  0.648  C6  A1BSC 4  
A1BSC C7  C4  C 0 1 Y N N N N N 26.636 11.174 8.198  -2.600 0.722  0.065  C7  A1BSC 5  
A1BSC C8  C5  C 0 1 Y N N N N N 27.693 11.477 7.343  -3.304 1.600  -0.737 C8  A1BSC 6  
A1BSC C10 C6  C 0 1 Y N N N N N 28.241 9.164  7.128  -5.036 -0.032 -1.003 C10 A1BSC 7  
A1BSC C13 C7  C 0 1 N N N N N N 25.263 9.445  9.456  -2.341 -1.495 1.199  C13 A1BSC 8  
A1BSC O1  O1  O 0 1 N N N N N N 26.850 12.242 10.750 -0.420 0.025  -1.254 O1  A1BSC 9  
A1BSC C3  C8  C 0 1 N N N N N N 22.827 14.403 10.426 2.449  0.828  2.127  C3  A1BSC 10 
A1BSC C2  C9  C 0 1 N N N N N N 22.946 14.882 11.877 3.659  0.473  1.260  C2  A1BSC 11 
A1BSC C14 C10 C 0 1 N N N N N N 25.365 14.265 11.886 2.219  0.434  -0.784 C14 A1BSC 12 
A1BSC C1  C11 C 0 1 N N S N N N 24.035 14.099 12.630 3.205  -0.377 0.071  C1  A1BSC 13 
A1BSC C   C12 C 0 1 N N N N N N 24.189 14.578 14.063 4.401  -0.753 -0.765 C   A1BSC 14 
A1BSC O   O2  O 0 1 N N N N N N 24.628 15.704 14.317 5.509  -0.378 -0.441 O   A1BSC 15 
A1BSC N   N2  N 0 1 N N N N N N 23.870 13.696 15.001 4.241  -1.505 -1.871 N   A1BSC 16 
A1BSC C12 C13 C 0 1 Y N N N N N 26.393 9.831  8.533  -3.111 -0.535 0.329  C12 A1BSC 17 
A1BSC O2  O3  O 0 1 N N N N N N 24.145 8.993  8.737  -3.070 -2.718 1.322  O2  A1BSC 18 
A1BSC C11 C14 C 0 1 Y N N N N N 27.207 8.840  7.992  -4.329 -0.912 -0.205 C11 A1BSC 19 
A1BSC C9  C15 C 0 1 Y N N N N N 28.485 10.476 6.809  -4.522 1.223  -1.271 C9  A1BSC 20 
A1BSC H8  H1  H 0 1 N N N N N N 24.092 13.957 8.743  1.904  2.603  1.029  H8  A1BSC 21 
A1BSC H7  H2  H 0 1 N N N N N N 24.467 15.505 9.572  0.548  1.821  1.878  H7  A1BSC 22 
A1BSC H10 H3  H 0 1 N N N N N N 24.677 11.929 8.588  -1.160 0.696  1.640  H10 A1BSC 23 
A1BSC H9  H4  H 0 1 N N N N N N 25.842 13.141 7.956  -1.228 2.219  0.722  H9  A1BSC 24 
A1BSC H11 H5  H 0 1 N N N N N N 27.897 12.508 7.093  -2.902 2.580  -0.946 H11 A1BSC 25 
A1BSC H13 H6  H 0 1 N N N N N N 28.855 8.383  6.705  -5.988 -0.326 -1.420 H13 A1BSC 26 
A1BSC H15 H7  H 0 1 N N N N N N 25.606 8.642  10.125 -1.369 -1.695 0.747  H15 A1BSC 27 
A1BSC H16 H8  H 0 1 N N N N N N 24.973 10.322 10.053 -2.198 -1.056 2.187  H16 A1BSC 28 
A1BSC H6  H9  H 0 1 N N N N N N 22.456 13.367 10.418 2.776  1.413  2.986  H6  A1BSC 29 
A1BSC H5  H10 H 0 1 N N N N N N 22.117 15.051 9.891  1.967  -0.087 2.473  H5  A1BSC 30 
A1BSC H4  H11 H 0 1 N N N N N N 21.981 14.734 12.384 4.125  1.388  0.895  H4  A1BSC 31 
A1BSC H3  H12 H 0 1 N N N N N N 23.203 15.951 11.883 4.379  -0.089 1.854  H3  A1BSC 32 
A1BSC H19 H13 H 0 1 N N N N N N 26.147 13.687 12.400 1.817  -0.196 -1.577 H19 A1BSC 33 
A1BSC H18 H14 H 0 1 N N N N N N 25.646 15.328 11.871 2.728  1.293  -1.221 H18 A1BSC 34 
A1BSC H   H15 H 0 1 N N N N N N 23.763 13.033 12.636 2.716  -1.281 0.435  H   A1BSC 35 
A1BSC H2  H16 H 0 1 N N N N N N 23.981 13.931 15.967 3.355  -1.805 -2.129 H2  A1BSC 36 
A1BSC H1  H17 H 0 1 N N N N N N 23.518 12.796 14.742 5.011  -1.747 -2.409 H1  A1BSC 37 
A1BSC H17 H18 H 0 1 N N N N N N 23.452 8.758  9.343  -2.632 -3.384 1.869  H17 A1BSC 38 
A1BSC H14 H19 H 0 1 N N N N N N 27.031 7.806  8.249  -4.731 -1.892 0.005  H14 A1BSC 39 
A1BSC H12 H20 H 0 1 N N N N N N 29.295 10.727 6.141  -5.072 1.909  -1.898 H12 A1BSC 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 
A1BSC N   C   SING N N 1  
A1BSC O   C   DOUB N N 2  
A1BSC C   C1  SING N N 3  
A1BSC C1  C2  SING N N 4  
A1BSC C2  C3  SING N N 5  
A1BSC C3  C4  SING N N 6  
A1BSC C4  N1  SING N N 7  
A1BSC N1  C5  SING N N 8  
A1BSC C5  O1  DOUB N N 9  
A1BSC C6  C5  SING N N 10 
A1BSC C7  C6  SING N N 11 
A1BSC C7  C8  DOUB Y N 12 
A1BSC C8  C9  SING Y N 13 
A1BSC C9  C10 DOUB Y N 14 
A1BSC C10 C11 SING Y N 15 
A1BSC C11 C12 DOUB Y N 16 
A1BSC C12 C7  SING Y N 17 
A1BSC C13 C12 SING N N 18 
A1BSC O2  C13 SING N N 19 
A1BSC C14 N1  SING N N 20 
A1BSC C1  C14 SING N N 21 
A1BSC C4  H8  SING N N 22 
A1BSC C4  H7  SING N N 23 
A1BSC C6  H10 SING N N 24 
A1BSC C6  H9  SING N N 25 
A1BSC C8  H11 SING N N 26 
A1BSC C10 H13 SING N N 27 
A1BSC C13 H15 SING N N 28 
A1BSC C13 H16 SING N N 29 
A1BSC C3  H6  SING N N 30 
A1BSC C3  H5  SING N N 31 
A1BSC C2  H4  SING N N 32 
A1BSC C2  H3  SING N N 33 
A1BSC C14 H19 SING N N 34 
A1BSC C14 H18 SING N N 35 
A1BSC C1  H   SING N N 36 
A1BSC N   H2  SING N N 37 
A1BSC N   H1  SING N N 38 
A1BSC O2  H17 SING N N 39 
A1BSC C11 H14 SING N N 40 
A1BSC C9  H12 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 
A1BSC SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1CO)N1CCCC(C1)C(N)=O"                                                                                             
A1BSC InChI            InChI                1.06    "InChI=1S/C15H20N2O3/c16-15(20)12-6-3-7-17(9-12)14(19)8-11-4-1-2-5-13(11)10-18/h1-2,4-5,12,18H,3,6-10H2,(H2,16,20)/t12-/m0/s1" 
A1BSC InChIKey         InChI                1.06    ZCVSMWFZKMVPLV-LBPRGKRZSA-N                                                                                                    
A1BSC SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2CO"                                                                                         
A1BSC SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccccc2CO"                                                                                          
A1BSC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC(=O)N2CCC[C@@H](C2)C(=O)N)CO"                                                                                    
A1BSC SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC(=O)N2CCCC(C2)C(=O)N)CO"                                                                                         
# 
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 
A1BSC "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(hydroxymethyl)phenyl]acetyl}piperidine-3-carboxamide"        
A1BSC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2-(hydroxymethyl)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 
A1BSC "Create component" 2025-01-14 RCSB 
A1BSC "Initial release"  2025-02-26 RCSB 
# 
