data_A1B15
# 
_chem_comp.id                                    A1B15 
_chem_comp.name                                  "(3S)-1-[(5-methyl-1H-indol-1-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N3 O2" 
_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                        299.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B15 
_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        7I3Q 
_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 
A1B15 N1  N1  N 0 1 N N N N N N 25.193 13.891 10.530 1.805  0.946  -0.007 N1  A1B15 1  
A1B15 C4  C1  C 0 1 Y N N N N N 27.352 10.967 7.671  -2.663 0.320  0.202  C4  A1B15 2  
A1B15 C5  C2  C 0 1 Y N N N N N 27.621 9.607  7.459  -3.847 0.465  -0.544 C5  A1B15 3  
A1B15 C6  C3  C 0 1 Y N N N N N 26.599 8.868  8.145  -3.691 1.702  -1.314 C6  A1B15 4  
A1B15 C7  C4  C 0 1 Y N N N N N 25.778 9.770  8.721  -2.486 2.206  -1.006 C7  A1B15 5  
A1B15 C8  C5  C 0 1 N N N N N N 25.444 12.269 8.718  -0.525 1.633  0.460  C8  A1B15 6  
A1B15 C10 C6  C 0 1 N N N N N N 24.168 14.620 9.765  2.240  1.756  1.139  C10 A1B15 7  
A1B15 C13 C7  C 0 1 N N S N N N 24.009 14.171 12.642 3.635  -0.655 0.188  C13 A1B15 8  
A1B15 C15 C8  C 0 1 N N N N N N 25.350 14.328 11.919 2.816  0.209  -0.776 C15 A1B15 9  
A1B15 O1  O1  O 0 1 N N N N N N 24.624 15.713 14.374 5.912  -1.103 -0.242 O1  A1B15 10 
A1B15 C14 C9  C 0 1 N N N N N N 24.163 14.606 14.089 4.762  -1.316 -0.563 C14 A1B15 11 
A1B15 N2  N2  N 0 1 N N N N N N 23.833 13.702 15.003 4.493  -2.144 -1.592 N2  A1B15 12 
A1B15 C12 C10 C 0 1 N N N N N N 22.918 14.979 11.920 4.210  0.228  1.297  C12 A1B15 13 
A1B15 C11 C11 C 0 1 N N N N N N 22.805 14.546 10.456 3.065  0.874  2.081  C11 A1B15 14 
A1B15 C9  C12 C 0 1 N N N N N N 25.856 12.804 10.083 0.501  0.876  -0.343 C9  A1B15 15 
A1B15 O   O2  O 0 1 N N N N N N 26.744 12.264 10.727 0.154  0.204  -1.291 O   A1B15 16 
A1B15 N   N3  N 0 1 Y N N N N N 26.198 11.053 8.429  -1.857 1.394  -0.101 N   A1B15 17 
A1B15 C3  C13 C 0 1 Y N N N N N 28.189 11.955 7.172  -2.515 -0.782 1.038  C3  A1B15 18 
A1B15 C2  C14 C 0 1 Y N N N N N 29.306 11.570 6.447  -3.525 -1.715 1.125  C2  A1B15 19 
A1B15 C16 C15 C 0 1 Y N N N N N 28.750 9.260  6.725  -4.860 -0.490 -0.436 C16 A1B15 20 
A1B15 C1  C16 C 0 1 Y N N N N N 29.612 10.228 6.227  -4.692 -1.567 0.387  C1  A1B15 21 
A1B15 C   C17 C 0 1 N N N N N N 30.892 9.831  5.531  -5.783 -2.600 0.499  C   A1B15 22 
A1B15 H6  H1  H 0 1 N N N N N N 26.505 7.793  8.191  -4.409 2.126  -1.999 H6  A1B15 23 
A1B15 H7  H2  H 0 1 N N N N N N 24.916 9.524  9.324  -2.073 3.118  -1.412 H7  A1B15 24 
A1B15 H8  H3  H 0 1 N N N N N N 25.656 13.025 7.948  -0.501 1.291  1.495  H8  A1B15 25 
A1B15 H9  H4  H 0 1 N N N N N N 24.368 12.042 8.722  -0.301 2.699  0.424  H9  A1B15 26 
A1B15 H10 H5  H 0 1 N N N N N N 24.469 15.674 9.677  2.851  2.588  0.787  H10 A1B15 27 
A1B15 H11 H6  H 0 1 N N N N N N 24.086 14.177 8.762  1.367  2.140  1.668  H11 A1B15 28 
A1B15 H   H7  H 0 1 N N N N N N 23.725 13.109 12.623 2.993  -1.419 0.626  H   A1B15 29 
A1B15 H18 H8  H 0 1 N N N N N N 25.661 15.383 11.941 2.324  -0.428 -1.511 H18 A1B15 30 
A1B15 H19 H9  H 0 1 N N N N N N 26.112 13.711 12.417 3.475  0.914  -1.284 H19 A1B15 31 
A1B15 H16 H10 H 0 1 N N N N N N 23.955 13.906 15.974 3.573  -2.315 -1.849 H16 A1B15 32 
A1B15 H17 H11 H 0 1 N N N N N N 23.462 12.817 14.720 5.218  -2.570 -2.076 H17 A1B15 33 
A1B15 H14 H12 H 0 1 N N N N N N 23.173 16.048 11.962 4.813  -0.380 1.970  H14 A1B15 34 
A1B15 H15 H13 H 0 1 N N N N N N 21.953 14.812 12.422 4.832  1.007  0.855  H15 A1B15 35 
A1B15 H12 H14 H 0 1 N N N N N N 22.100 15.211 9.936  3.475  1.485  2.886  H12 A1B15 36 
A1B15 H13 H15 H 0 1 N N N N N N 22.434 13.511 10.413 2.428  0.096  2.502  H13 A1B15 37 
A1B15 H5  H16 H 0 1 N N N N N N 27.975 12.999 7.344  -1.611 -0.907 1.616  H5  A1B15 38 
A1B15 H4  H17 H 0 1 N N N N N N 29.957 12.331 6.042  -3.409 -2.570 1.774  H4  A1B15 39 
A1B15 H20 H18 H 0 1 N N N N N N 28.960 8.217  6.539  -5.770 -0.381 -1.007 H20 A1B15 40 
A1B15 H3  H19 H 0 1 N N N N N N 31.696 9.726  6.274  -6.468 -2.320 1.299  H3  A1B15 41 
A1B15 H1  H20 H 0 1 N N N N N N 30.745 8.873  5.012  -6.328 -2.656 -0.443 H1  A1B15 42 
A1B15 H2  H21 H 0 1 N N N N N N 31.167 10.606 4.800  -5.342 -3.572 0.722  H2  A1B15 43 
# 
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 
A1B15 C   C1  SING N N 1  
A1B15 C1  C2  DOUB Y N 2  
A1B15 C2  C3  SING Y N 3  
A1B15 C3  C4  DOUB Y N 4  
A1B15 C4  C5  SING Y N 5  
A1B15 C5  C6  SING Y N 6  
A1B15 C6  C7  DOUB Y N 7  
A1B15 C7  N   SING Y N 8  
A1B15 C4  N   SING Y N 9  
A1B15 N   C8  SING N N 10 
A1B15 C8  C9  SING N N 11 
A1B15 O   C9  DOUB N N 12 
A1B15 C9  N1  SING N N 13 
A1B15 N1  C10 SING N N 14 
A1B15 C10 C11 SING N N 15 
A1B15 C11 C12 SING N N 16 
A1B15 C12 C13 SING N N 17 
A1B15 C13 C14 SING N N 18 
A1B15 N2  C14 SING N N 19 
A1B15 C14 O1  DOUB N N 20 
A1B15 C15 C13 SING N N 21 
A1B15 N1  C15 SING N N 22 
A1B15 C16 C5  DOUB Y N 23 
A1B15 C1  C16 SING Y N 24 
A1B15 C6  H6  SING N N 25 
A1B15 C7  H7  SING N N 26 
A1B15 C8  H8  SING N N 27 
A1B15 C8  H9  SING N N 28 
A1B15 C10 H10 SING N N 29 
A1B15 C10 H11 SING N N 30 
A1B15 C13 H   SING N N 31 
A1B15 C15 H18 SING N N 32 
A1B15 C15 H19 SING N N 33 
A1B15 N2  H16 SING N N 34 
A1B15 N2  H17 SING N N 35 
A1B15 C12 H14 SING N N 36 
A1B15 C12 H15 SING N N 37 
A1B15 C11 H12 SING N N 38 
A1B15 C11 H13 SING N N 39 
A1B15 C3  H5  SING N N 40 
A1B15 C2  H4  SING N N 41 
A1B15 C16 H20 SING N N 42 
A1B15 C   H3  SING N N 43 
A1B15 C   H1  SING N N 44 
A1B15 C   H2  SING N N 45 
# 
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 
A1B15 SMILES           ACDLabs              14.52   "O=C(Cn1ccc2cc(C)ccc21)N1CCCC(C1)C(N)=O"                                                                                                      
A1B15 InChI            InChI                1.06    "InChI=1S/C17H21N3O2/c1-12-4-5-15-13(9-12)6-8-19(15)11-16(21)20-7-2-3-14(10-20)17(18)22/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H2,18,22)/t14-/m0/s1" 
A1B15 InChIKey         InChI                1.06    YRQRTFXUBOFTEB-AWEZNQCLSA-N                                                                                                                   
A1B15 SMILES_CANONICAL CACTVS               3.385   "Cc1ccc2n(CC(=O)N3CCC[C@@H](C3)C(N)=O)ccc2c1"                                                                                                 
A1B15 SMILES           CACTVS               3.385   "Cc1ccc2n(CC(=O)N3CCC[CH](C3)C(N)=O)ccc2c1"                                                                                                   
A1B15 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1)ccn2CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                 
A1B15 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1)ccn2CC(=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 
A1B15 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(5-methyl-1H-indol-1-yl)acetyl]piperidine-3-carboxamide"    
A1B15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(5-methylindol-1-yl)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 
A1B15 "Create component" 2025-03-21 RCSB 
A1B15 "Initial release"  2025-04-02 RCSB 
# 
