data_A1B3X
# 
_chem_comp.id                                    A1B3X 
_chem_comp.name                                  "(3S)-1-[(2S)-1-acetyl-2,3-dihydro-1H-indole-2-carbonyl]piperidine-3-carboxamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        315.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3X 
_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        7I5G 
_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 
A1B3X N1  N1  N 0 1 N N N N N N 10.258 14.556 22.434 1.406  0.608  0.067  N1  A1B3X 1  
A1B3X C4  C1  C 0 1 Y N N N N N 6.286  11.480 27.023 -5.451 0.198  -0.742 C4  A1B3X 2  
A1B3X C5  C2  C 0 1 Y N N N N N 6.212  12.799 27.423 -5.284 1.571  -0.730 C5  A1B3X 3  
A1B3X C6  C3  C 0 1 Y N N N N N 7.117  13.726 26.943 -4.067 2.112  -0.359 C6  A1B3X 4  
A1B3X C7  C4  C 0 1 Y N N N N N 8.100  13.328 26.046 -3.020 1.286  -0.000 C7  A1B3X 5  
A1B3X C8  C5  C 0 1 N N N N N N 9.208  14.128 25.419 -1.609 1.606  0.439  C8  A1B3X 6  
A1B3X C10 C6  C 0 1 N N N N N N 9.524  13.559 22.967 0.220  0.042  -0.232 C10 A1B3X 7  
A1B3X C13 C7  C 0 1 N N N N N N 12.450 15.570 20.872 3.989  0.822  1.199  C13 A1B3X 8  
A1B3X C15 C8  C 0 1 N N N N N N 10.998 15.395 18.816 4.973  -0.184 -0.844 C15 A1B3X 9  
A1B3X O2  O1  O 0 1 N N N N N N 10.548 16.534 18.639 4.924  0.160  -2.006 O2  A1B3X 10 
A1B3X N2  N2  N 0 1 N N N N N N 11.281 14.560 17.828 6.133  -0.628 -0.320 N2  A1B3X 11 
A1B3X C14 C9  C 0 1 N N S N N N 11.250 14.863 20.216 3.736  -0.114 0.015  C14 A1B3X 12 
A1B3X C12 C10 C 0 1 N N N N N N 12.650 15.101 22.314 2.745  0.868  2.090  C12 A1B3X 13 
A1B3X C11 C11 C 0 1 N N N N N N 11.365 15.251 23.108 1.564  1.417  1.283  C11 A1B3X 14 
A1B3X C16 C12 C 0 1 N N N N N N 9.995  15.044 21.076 2.567  0.424  -0.815 C16 A1B3X 15 
A1B3X O1  O2  O 0 1 N N N N N N 8.617  13.025 22.349 0.102  -0.623 -1.239 O1  A1B3X 16 
A1B3X C9  C13 C 0 1 N N R N N N 9.835  13.147 24.411 -0.959 0.235  0.686  C9  A1B3X 17 
A1B3X N   N3  N 0 1 N N N N N N 9.254  11.836 24.740 -2.005 -0.746 0.383  N   A1B3X 18 
A1B3X C1  C14 C 0 1 N N N N N N 9.799  10.686 24.232 -1.860 -2.083 0.474  C1  A1B3X 19 
A1B3X O   O3  O 0 1 N N N N N N 10.785 10.721 23.488 -2.813 -2.810 0.287  O   A1B3X 20 
A1B3X C   C15 C 0 1 N N N N N N 9.108  9.411  24.536 -0.516 -2.674 0.810  C   A1B3X 21 
A1B3X C2  C16 C 0 1 Y N N N N N 8.168  11.996 25.644 -3.177 -0.091 -0.009 C2  A1B3X 22 
A1B3X C3  C17 C 0 1 Y N N N N N 7.261  11.063 26.127 -4.410 -0.631 -0.380 C3  A1B3X 23 
A1B3X H6  H1  H 0 1 N N N N N N 5.577  10.764 27.412 -6.401 -0.226 -1.031 H6  A1B3X 24 
A1B3X H7  H2  H 0 1 N N N N N N 5.443  13.108 28.115 -6.102 2.218  -1.010 H7  A1B3X 25 
A1B3X H8  H3  H 0 1 N N N N N N 7.060  14.756 27.264 -3.935 3.184  -0.349 H8  A1B3X 26 
A1B3X H10 H4  H 0 1 N N N N N N 8.810  15.017 24.907 -1.078 2.142  -0.349 H10 A1B3X 27 
A1B3X H9  H5  H 0 1 N N N N N N 9.944  14.439 26.175 -1.620 2.193  1.357  H9  A1B3X 28 
A1B3X H15 H6  H 0 1 N N N N N N 12.272 16.655 20.870 4.837  0.454  1.778  H15 A1B3X 29 
A1B3X H16 H7  H 0 1 N N N N N N 13.358 15.346 20.293 4.208  1.824  0.830  H16 A1B3X 30 
A1B3X H18 H8  H 0 1 N N N N N N 11.133 14.839 16.879 6.929  -0.673 -0.873 H18 A1B3X 31 
A1B3X H17 H9  H 0 1 N N N N N N 11.643 13.650 18.031 6.172  -0.902 0.609  H17 A1B3X 32 
A1B3X H1  H10 H 0 1 N N N N N N 11.475 13.788 20.149 3.493  -1.110 0.384  H1  A1B3X 33 
A1B3X H13 H11 H 0 1 N N N N N N 13.439 15.706 22.785 2.511  -0.138 2.439  H13 A1B3X 34 
A1B3X H14 H12 H 0 1 N N N N N N 12.952 14.043 22.311 2.934  1.515  2.946  H14 A1B3X 35 
A1B3X H12 H13 H 0 1 N N N N N N 11.119 16.319 23.200 1.759  2.454  1.010  H12 A1B3X 36 
A1B3X H11 H14 H 0 1 N N N N N N 11.506 14.820 24.110 0.655  1.359  1.881  H11 A1B3X 37 
A1B3X H19 H15 H 0 1 N N N N N N 9.728  16.110 21.115 2.319  -0.289 -1.602 H19 A1B3X 38 
A1B3X H20 H16 H 0 1 N N N N N N 9.164  14.474 20.636 2.843  1.380  -1.260 H20 A1B3X 39 
A1B3X H   H17 H 0 1 N N N N N N 10.925 13.126 24.556 -0.646 0.147  1.726  H   A1B3X 40 
A1B3X H3  H18 H 0 1 N N N N N N 9.611  8.586  24.010 0.189  -1.872 1.032  H3  A1B3X 41 
A1B3X H2  H19 H 0 1 N N N N N N 9.138  9.227  25.620 -0.611 -3.325 1.679  H2  A1B3X 42 
A1B3X H4  H20 H 0 1 N N N N N N 8.061  9.473  24.204 -0.151 -3.252 -0.039 H4  A1B3X 43 
A1B3X H5  H21 H 0 1 N N N N N N 7.313  10.031 25.812 -4.548 -1.702 -0.387 H5  A1B3X 44 
# 
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 
A1B3X C   C1  SING N N 1  
A1B3X O   C1  DOUB N N 2  
A1B3X C1  N   SING N N 3  
A1B3X N   C2  SING N N 4  
A1B3X C2  C3  DOUB Y N 5  
A1B3X C3  C4  SING Y N 6  
A1B3X C4  C5  DOUB Y N 7  
A1B3X C5  C6  SING Y N 8  
A1B3X C6  C7  DOUB Y N 9  
A1B3X C2  C7  SING Y N 10 
A1B3X C7  C8  SING N N 11 
A1B3X C8  C9  SING N N 12 
A1B3X N   C9  SING N N 13 
A1B3X C9  C10 SING N N 14 
A1B3X O1  C10 DOUB N N 15 
A1B3X C10 N1  SING N N 16 
A1B3X N1  C11 SING N N 17 
A1B3X C11 C12 SING N N 18 
A1B3X C12 C13 SING N N 19 
A1B3X C13 C14 SING N N 20 
A1B3X C14 C15 SING N N 21 
A1B3X N2  C15 SING N N 22 
A1B3X C15 O2  DOUB N N 23 
A1B3X C16 C14 SING N N 24 
A1B3X N1  C16 SING N N 25 
A1B3X C4  H6  SING N N 26 
A1B3X C5  H7  SING N N 27 
A1B3X C6  H8  SING N N 28 
A1B3X C8  H10 SING N N 29 
A1B3X C8  H9  SING N N 30 
A1B3X C13 H15 SING N N 31 
A1B3X C13 H16 SING N N 32 
A1B3X N2  H18 SING N N 33 
A1B3X N2  H17 SING N N 34 
A1B3X C14 H1  SING N N 35 
A1B3X C12 H13 SING N N 36 
A1B3X C12 H14 SING N N 37 
A1B3X C11 H12 SING N N 38 
A1B3X C11 H11 SING N N 39 
A1B3X C16 H19 SING N N 40 
A1B3X C16 H20 SING N N 41 
A1B3X C9  H   SING N N 42 
A1B3X C   H3  SING N N 43 
A1B3X C   H2  SING N N 44 
A1B3X C   H4  SING N N 45 
A1B3X C3  H5  SING N N 46 
# 
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 
A1B3X SMILES           ACDLabs              14.52   "O=C(C1Cc2ccccc2N1C(C)=O)N1CCCC(C1)C(N)=O"                                                                                                           
A1B3X InChI            InChI                1.06    "InChI=1S/C17H21N3O3/c1-11(21)20-14-7-3-2-5-12(14)9-15(20)17(23)19-8-4-6-13(10-19)16(18)22/h2-3,5,7,13,15H,4,6,8-10H2,1H3,(H2,18,22)/t13-,15?/m0/s1" 
A1B3X InChIKey         InChI                1.06    NNSQUXOVPSSSEM-CFMCSPIPSA-N                                                                                                                          
A1B3X SMILES_CANONICAL CACTVS               3.385   "CC(=O)N1[C@H](Cc2ccccc12)C(=O)N3CCC[C@@H](C3)C(N)=O"                                                                                                
A1B3X SMILES           CACTVS               3.385   "CC(=O)N1[CH](Cc2ccccc12)C(=O)N3CCC[CH](C3)C(N)=O"                                                                                                   
A1B3X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1c2ccccc2C[C@@H]1C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                 
A1B3X SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1c2ccccc2CC1C(=O)N3CCCC(C3)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 
A1B3X "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2S)-1-acetyl-2,3-dihydro-1H-indole-2-carbonyl]piperidine-3-carboxamide (non-preferred name)" 
A1B3X "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(2~{R})-1-ethanoyl-2,3-dihydroindol-2-yl]carbonyl]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 
A1B3X "Create component" 2025-03-21 RCSB 
A1B3X "Initial release"  2025-04-02 RCSB 
# 
