data_A1BSG
# 
_chem_comp.id                                    A1BSG 
_chem_comp.name                                  "(3S)-1-[(2,3-dihydro-1-benzofuran-7-yl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 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                        274.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSG 
_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        7HY1 
_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 
A1BSG N1  N1  N 0 1 N N N N N N 11.699 14.786 22.323 -0.633 -1.048 0.678  N1  A1BSG 1  
A1BSG C4  C1  C 0 1 N N N N N N 12.944 14.968 22.833 -1.023 -2.144 0.026  C4  A1BSG 2  
A1BSG C5  C2  C 0 1 N N N N N N 10.601 14.440 23.228 0.596  -1.121 1.472  C5  A1BSG 3  
A1BSG C6  C3  C 0 1 Y N N N N N 10.403 12.957 23.440 1.773  -0.741 0.611  C6  A1BSG 4  
A1BSG C7  C4  C 0 1 Y N N N N N 11.138 11.991 22.749 2.572  -1.724 0.067  C7  A1BSG 5  
A1BSG C8  C5  C 0 1 Y N N N N N 10.955 10.639 23.001 3.655  -1.387 -0.725 C8  A1BSG 6  
A1BSG C10 C6  C 0 1 Y N N N N N 9.295  11.180 24.647 3.133  0.929  -0.438 C10 A1BSG 7  
A1BSG C13 C7  C 0 1 N N N N N N 8.264  11.032 25.737 3.171  2.441  -0.539 C13 A1BSG 8  
A1BSG O1  O1  O 0 1 N N N N N N 13.177 14.894 24.038 -0.320 -3.130 0.091  O1  A1BSG 9  
A1BSG C3  C8  C 0 1 N N N N N N 14.030 15.386 21.875 -2.285 -2.223 -0.783 C3  A1BSG 10 
A1BSG C2  C9  C 0 1 N N N N N N 13.568 15.881 20.498 -2.788 -0.813 -1.102 C2  A1BSG 11 
A1BSG C14 C10 C 0 1 N N N N N N 11.253 15.020 20.942 -1.351 0.220  0.646  C14 A1BSG 12 
A1BSG C1  C11 C 0 1 N N S N N N 12.426 15.012 19.959 -2.798 0.003  0.196  C1  A1BSG 13 
A1BSG C   C12 C 0 1 N N N N N N 11.974 15.448 18.574 -3.455 1.337  -0.050 C   A1BSG 14 
A1BSG O   O2  O 0 1 N N N N N N 11.355 16.510 18.405 -2.834 2.362  0.134  O   A1BSG 15 
A1BSG N   N2  N 0 1 N N N N N N 12.210 14.588 17.594 -4.733 1.390  -0.476 N   A1BSG 16 
A1BSG C11 C13 C 0 1 Y N N N N N 9.460  12.526 24.376 2.046  0.602  0.363  C11 A1BSG 17 
A1BSG O2  O3  O 0 1 N N N N N N 8.634  13.349 25.107 1.405  1.719  0.804  O2  A1BSG 18 
A1BSG C12 C14 C 0 1 N N N N N N 7.783  12.480 25.927 1.762  2.832  -0.034 C12 A1BSG 19 
A1BSG C9  C15 C 0 1 Y N N N N N 10.056 10.235 23.967 3.934  -0.055 -0.974 C9  A1BSG 20 
A1BSG H7  H1  H 0 1 N N N N N N 10.804 14.902 24.205 0.525  -0.434 2.315  H7  A1BSG 21 
A1BSG H8  H2  H 0 1 N N N N N N 9.671  14.854 22.812 0.729  -2.138 1.842  H8  A1BSG 22 
A1BSG H9  H3  H 0 1 N N N N N N 11.859 12.301 22.008 2.352  -2.764 0.260  H9  A1BSG 23 
A1BSG H10 H4  H 0 1 N N N N N N 11.515 9.904  22.442 4.280  -2.160 -1.147 H10 A1BSG 24 
A1BSG H14 H5  H 0 1 N N N N N N 8.713  10.636 26.660 3.945  2.855  0.108  H14 A1BSG 25 
A1BSG H15 H6  H 0 1 N N N N N N 7.440  10.376 25.420 3.317  2.759  -1.571 H15 A1BSG 26 
A1BSG H6  H7  H 0 1 N N N N N N 14.689 14.519 21.716 -2.086 -2.756 -1.713 H6  A1BSG 27 
A1BSG H5  H8  H 0 1 N N N N N N 14.601 16.198 22.349 -3.046 -2.758 -0.216 H5  A1BSG 28 
A1BSG H4  H9  H 0 1 N N N N N N 14.415 15.838 19.797 -2.125 -0.342 -1.827 H4  A1BSG 29 
A1BSG H3  H10 H 0 1 N N N N N N 13.218 16.920 20.588 -3.798 -0.867 -1.510 H3  A1BSG 30 
A1BSG H17 H11 H 0 1 N N N N N N 10.544 14.229 20.657 -1.352 0.660  1.643  H17 A1BSG 31 
A1BSG H16 H12 H 0 1 N N N N N N 10.751 15.998 20.890 -0.852 0.899  -0.047 H16 A1BSG 32 
A1BSG H   H13 H 0 1 N N N N N N 12.796 13.979 19.885 -3.346 -0.541 0.966  H   A1BSG 33 
A1BSG H1  H14 H 0 1 N N N N N N 11.884 14.783 16.669 -5.230 0.570  -0.623 H1  A1BSG 34 
A1BSG H2  H15 H 0 1 N N N N N N 12.714 13.744 17.780 -5.156 2.248  -0.634 H2  A1BSG 35 
A1BSG H12 H16 H 0 1 N N N N N N 7.867  12.766 26.986 1.801  3.754  0.545  H12 A1BSG 36 
A1BSG H13 H17 H 0 1 N N N N N N 6.735  12.571 25.605 1.066  2.927  -0.867 H13 A1BSG 37 
A1BSG H11 H18 H 0 1 N N N N N N 9.943  9.185  24.195 4.779  0.213  -1.591 H11 A1BSG 38 
# 
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 
A1BSG N   C   SING N N 1  
A1BSG O   C   DOUB N N 2  
A1BSG C   C1  SING N N 3  
A1BSG C1  C2  SING N N 4  
A1BSG C2  C3  SING N N 5  
A1BSG C3  C4  SING N N 6  
A1BSG C4  O1  DOUB N N 7  
A1BSG N1  C4  SING N N 8  
A1BSG C5  N1  SING N N 9  
A1BSG C6  C5  SING N N 10 
A1BSG C6  C7  DOUB Y N 11 
A1BSG C7  C8  SING Y N 12 
A1BSG C8  C9  DOUB Y N 13 
A1BSG C9  C10 SING Y N 14 
A1BSG C10 C11 DOUB Y N 15 
A1BSG C11 C6  SING Y N 16 
A1BSG O2  C11 SING N N 17 
A1BSG C12 O2  SING N N 18 
A1BSG C13 C12 SING N N 19 
A1BSG C10 C13 SING N N 20 
A1BSG C14 N1  SING N N 21 
A1BSG C1  C14 SING N N 22 
A1BSG C5  H7  SING N N 23 
A1BSG C5  H8  SING N N 24 
A1BSG C7  H9  SING N N 25 
A1BSG C8  H10 SING N N 26 
A1BSG C13 H14 SING N N 27 
A1BSG C13 H15 SING N N 28 
A1BSG C3  H6  SING N N 29 
A1BSG C3  H5  SING N N 30 
A1BSG C2  H4  SING N N 31 
A1BSG C2  H3  SING N N 32 
A1BSG C14 H17 SING N N 33 
A1BSG C14 H16 SING N N 34 
A1BSG C1  H   SING N N 35 
A1BSG N   H1  SING N N 36 
A1BSG N   H2  SING N N 37 
A1BSG C12 H12 SING N N 38 
A1BSG C12 H13 SING N N 39 
A1BSG C9  H11 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 
A1BSG SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)Cc1cccc2CCOc12"                                                                                    
A1BSG InChI            InChI                1.06    "InChI=1S/C15H18N2O3/c16-15(19)12-4-5-13(18)17(9-12)8-11-3-1-2-10-6-7-20-14(10)11/h1-3,12H,4-9H2,(H2,16,19)/t12-/m0/s1" 
A1BSG InChIKey         InChI                1.06    AFDMLMKWXCGILH-LBPRGKRZSA-N                                                                                             
A1BSG SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc3CCOc23"                                                                                
A1BSG SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)Cc2cccc3CCOc23"                                                                                 
A1BSG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)CN3C[C@H](CCC3=O)C(=O)N)OCC2"                                                                              
A1BSG SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)CN3CC(CCC3=O)C(=O)N)OCC2"                                                                                  
# 
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 
A1BSG "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2,3-dihydro-1-benzofuran-7-yl)methyl]-6-oxopiperidine-3-carboxamide"             
A1BSG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(2,3-dihydro-1-benzofuran-7-ylmethyl)-6-oxidanylidene-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 
A1BSG "Create component" 2025-01-14 RCSB 
A1BSG "Initial release"  2025-02-26 RCSB 
# 
