data_A1B5P
# 
_chem_comp.id                                    A1B5P 
_chem_comp.name                                  "(3S)-1-[2-(6-cyano-2-methyl-1H-indol-3-yl)ethyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_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                        324.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5P 
_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        7I7H 
_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 
A1B5P N1  N1  N 0 1 N N N N N N 4.967  10.198 28.914 -6.960 -2.684 -0.389 N1  A1B5P 1  
A1B5P N3  N2  N 0 1 N N N N N N 11.706 13.550 17.732 5.826  -2.496 0.749  N3  A1B5P 2  
A1B5P C4  C1  C 0 1 Y N N N N N 6.606  10.346 26.915 -4.796 -1.338 -0.069 C4  A1B5P 3  
A1B5P C5  C2  C 0 1 N N N N N N 5.693  10.242 28.025 -6.003 -2.088 -0.247 C5  A1B5P 4  
A1B5P C6  C3  C 0 1 Y N N N N N 7.222  11.568 26.642 -3.581 -2.008 0.135  C6  A1B5P 5  
A1B5P C7  C4  C 0 1 Y N N N N N 8.150  11.674 25.620 -2.427 -1.304 0.306  C7  A1B5P 6  
A1B5P C8  C5  C 0 1 Y N N N N N 8.488  10.556 24.857 -2.450 0.094  0.278  C8  A1B5P 7  
A1B5P C10 C6  C 0 1 N N N N N N 10.438 11.279 23.234 0.047  0.902  0.659  C10 A1B5P 8  
A1B5P C13 C7  C 0 1 N N S N N N 11.855 14.062 20.082 4.038  -0.839 0.333  C13 A1B5P 9  
A1B5P C15 C8  C 0 1 N N N N N N 12.577 15.208 20.812 4.972  0.165  -0.354 C15 A1B5P 10 
A1B5P C17 C9  C 0 1 N N N N N N 11.897 14.026 22.998 2.987  1.656  -0.349 C17 A1B5P 11 
A1B5P O1  O1  O 0 1 N N N N N N 11.970 13.928 24.225 2.486  2.751  -0.488 O1  A1B5P 12 
A1B5P C16 C10 C 0 1 N N N N N N 12.968 14.762 22.226 4.459  1.578  -0.065 C16 A1B5P 13 
A1B5P C14 C11 C 0 1 N N N N N N 11.460 14.458 18.669 4.616  -2.226 0.221  C14 A1B5P 14 
A1B5P O   O2  O 0 1 N N N N N N 10.856 15.521 18.445 3.992  -3.099 -0.344 O   A1B5P 15 
A1B5P C12 C12 C 0 1 N N N N N N 10.572 13.753 20.871 2.674  -0.791 -0.357 C12 A1B5P 16 
A1B5P N2  N3  N 0 1 N N N N N N 10.850 13.530 22.296 2.200  0.584  -0.455 N2  A1B5P 17 
A1B5P C11 C13 C 0 1 N N N N N N 9.871  12.672 22.976 0.770  0.803  -0.685 C11 A1B5P 18 
A1B5P C9  C14 C 0 1 Y N N N N N 9.479  10.287 23.839 -1.425 1.127  0.423  C9  A1B5P 19 
A1B5P C1  C15 C 0 1 Y N N N N N 9.429  8.943  23.573 -2.043 2.315  0.305  C1  A1B5P 20 
A1B5P C   C16 C 0 1 N N N N N N 10.332 8.083  22.745 -1.362 3.656  0.390  C   A1B5P 21 
A1B5P C2  C17 C 0 1 Y N N N N N 7.853  9.331  25.143 -3.665 0.778  0.074  C2  A1B5P 22 
A1B5P N   N4  N 0 1 Y N N N N N 8.437  8.365  24.334 -3.380 2.126  0.096  N   A1B5P 23 
A1B5P C3  C18 C 0 1 Y N N N N N 6.901  9.212  26.149 -4.834 0.055  -0.104 C3  A1B5P 24 
A1B5P H15 H1  H 0 1 N N N N N N 11.401 13.706 16.793 6.325  -1.798 1.201  H15 A1B5P 25 
A1B5P H14 H2  H 0 1 N N N N N N 12.197 12.711 17.966 6.197  -3.390 0.681  H14 A1B5P 26 
A1B5P H6  H3  H 0 1 N N N N N N 6.973  12.437 27.232 -3.561 -3.087 0.157  H6  A1B5P 27 
A1B5P H7  H4  H 0 1 N N N N N N 8.614  12.627 25.412 -1.495 -1.826 0.463  H7  A1B5P 28 
A1B5P H8  H5  H 0 1 N N N N N N 11.293 11.383 23.918 0.188  -0.023 1.217  H8  A1B5P 29 
A1B5P H9  H6  H 0 1 N N N N N N 10.785 10.871 22.273 0.454  1.737  1.230  H9  A1B5P 30 
A1B5P H1  H7  H 0 1 N N N N N N 12.500 13.172 20.057 3.925  -0.573 1.384  H1  A1B5P 31 
A1B5P H17 H8  H 0 1 N N N N N N 13.483 15.483 20.253 5.982  0.053  0.038  H17 A1B5P 32 
A1B5P H16 H9  H 0 1 N N N N N N 11.908 16.078 20.876 4.973  -0.012 -1.429 H16 A1B5P 33 
A1B5P H19 H10 H 0 1 N N N N N N 13.841 14.098 22.142 4.640  1.822  0.982  H19 A1B5P 34 
A1B5P H18 H11 H 0 1 N N N N N N 13.243 15.659 22.800 4.988  2.291  -0.698 H18 A1B5P 35 
A1B5P H13 H12 H 0 1 N N N N N N 10.106 12.849 20.453 2.762  -1.214 -1.358 H13 A1B5P 36 
A1B5P H12 H13 H 0 1 N N N N N N 9.879  14.602 20.772 1.957  -1.375 0.219  H12 A1B5P 37 
A1B5P H11 H14 H 0 1 N N N N N N 8.974  12.582 22.345 0.362  -0.032 -1.256 H11 A1B5P 38 
A1B5P H10 H15 H 0 1 N N N N N N 9.599  13.132 23.938 0.629  1.728  -1.243 H10 A1B5P 39 
A1B5P H3  H16 H 0 1 N N N N N N 9.923  7.994  21.728 -1.358 3.997  1.425  H3  A1B5P 40 
A1B5P H4  H17 H 0 1 N N N N N N 11.332 8.539  22.700 -0.336 3.566  0.033  H4  A1B5P 41 
A1B5P H2  H18 H 0 1 N N N N N N 10.405 7.084  23.199 -1.899 4.376  -0.228 H2  A1B5P 42 
A1B5P H   H19 H 0 1 N N N N N N 8.178  7.400  24.308 -4.032 2.836  -0.019 H   A1B5P 43 
A1B5P H5  H20 H 0 1 N N N N N N 6.403  8.272  26.334 -5.772 0.568  -0.261 H5  A1B5P 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 
A1B5P C   C1  SING N N 1  
A1B5P C1  N   SING Y N 2  
A1B5P N   C2  SING Y N 3  
A1B5P C2  C3  DOUB Y N 4  
A1B5P C3  C4  SING Y N 5  
A1B5P C5  C4  SING N N 6  
A1B5P N1  C5  TRIP N N 7  
A1B5P C4  C6  DOUB Y N 8  
A1B5P C6  C7  SING Y N 9  
A1B5P C7  C8  DOUB Y N 10 
A1B5P C2  C8  SING Y N 11 
A1B5P C8  C9  SING Y N 12 
A1B5P C1  C9  DOUB Y N 13 
A1B5P C9  C10 SING N N 14 
A1B5P C10 C11 SING N N 15 
A1B5P C11 N2  SING N N 16 
A1B5P N2  C12 SING N N 17 
A1B5P C12 C13 SING N N 18 
A1B5P C14 C13 SING N N 19 
A1B5P N3  C14 SING N N 20 
A1B5P O   C14 DOUB N N 21 
A1B5P C13 C15 SING N N 22 
A1B5P C15 C16 SING N N 23 
A1B5P C16 C17 SING N N 24 
A1B5P N2  C17 SING N N 25 
A1B5P C17 O1  DOUB N N 26 
A1B5P N3  H15 SING N N 27 
A1B5P N3  H14 SING N N 28 
A1B5P C6  H6  SING N N 29 
A1B5P C7  H7  SING N N 30 
A1B5P C10 H8  SING N N 31 
A1B5P C10 H9  SING N N 32 
A1B5P C13 H1  SING N N 33 
A1B5P C15 H17 SING N N 34 
A1B5P C15 H16 SING N N 35 
A1B5P C16 H19 SING N N 36 
A1B5P C16 H18 SING N N 37 
A1B5P C12 H13 SING N N 38 
A1B5P C12 H12 SING N N 39 
A1B5P C11 H11 SING N N 40 
A1B5P C11 H10 SING N N 41 
A1B5P C   H3  SING N N 42 
A1B5P C   H4  SING N N 43 
A1B5P C   H2  SING N N 44 
A1B5P N   H   SING N N 45 
A1B5P 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 
A1B5P SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(CCc2c3ccc(C#N)cc3[NH]c2C)C1"                                                                                                    
A1B5P InChI            InChI                1.06    "InChI=1S/C18H20N4O2/c1-11-14(15-4-2-12(9-19)8-16(15)21-11)6-7-22-10-13(18(20)24)3-5-17(22)23/h2,4,8,13,21H,3,5-7,10H2,1H3,(H2,20,24)/t13-/m0/s1" 
A1B5P InChIKey         InChI                1.06    JJVAWSBGUDDHFE-ZDUSSCGKSA-N                                                                                                                       
A1B5P SMILES_CANONICAL CACTVS               3.385   "Cc1[nH]c2cc(ccc2c1CCN3C[C@H](CCC3=O)C(N)=O)C#N"                                                                                                  
A1B5P SMILES           CACTVS               3.385   "Cc1[nH]c2cc(ccc2c1CCN3C[CH](CCC3=O)C(N)=O)C#N"                                                                                                   
A1B5P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c2ccc(cc2[nH]1)C#N)CCN3C[C@H](CCC3=O)C(=O)N"                                                                                                
A1B5P SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c2ccc(cc2[nH]1)C#N)CCN3CC(CCC3=O)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 
A1B5P "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[2-(6-cyano-2-methyl-1H-indol-3-yl)ethyl]-6-oxopiperidine-3-carboxamide"                  
A1B5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(6-cyano-2-methyl-1~{H}-indol-3-yl)ethyl]-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 
A1B5P "Create component" 2025-03-24 RCSB 
A1B5P "Initial release"  2025-04-02 RCSB 
# 
