data_A1B38
# 
_chem_comp.id                                    A1B38 
_chem_comp.name                                  "(3S)-1-[(2S)-2-(1H-pyrazol-5-yl)propanoyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_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                        250.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B38 
_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        7I5S 
_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 
A1B38 N1  N1  N 0 1 N N N N N N 23.824 13.647 14.923 4.942  -1.009 1.097  N1  A1B38 1  
A1B38 N3  N2  N 0 1 Y N N N N N 26.417 9.902  8.337  -3.291 -1.181 -0.271 N3  A1B38 2  
A1B38 C4  C1  C 0 1 N N N N N N 23.116 14.437 10.309 1.766  2.059  0.962  C4  A1B38 3  
A1B38 C5  C2  C 0 1 N N N N N N 23.077 14.921 11.756 3.044  1.273  0.658  C5  A1B38 4  
A1B38 C6  C3  C 0 1 N N S N N N 24.125 14.162 12.588 2.698  -0.201 0.440  C6  A1B38 5  
A1B38 C7  C4  C 0 1 N N N N N N 24.142 14.592 14.042 3.960  -0.980 0.174  C7  A1B38 6  
A1B38 C8  C5  C 0 1 N N N N N N 25.529 14.310 11.989 1.755  -0.329 -0.761 C8  A1B38 7  
A1B38 C10 C6  C 0 1 Y N N N N N 24.724 10.406 9.627  -3.889 0.373  1.141  C10 A1B38 8  
A1B38 O1  O1  O 0 1 N N N N N N 24.547 15.714 14.370 4.093  -1.580 -0.872 O1  A1B38 9  
A1B38 C3  C7  C 0 1 N N N N N N 24.527 14.564 9.749  0.813  1.958  -0.234 C3  A1B38 10 
A1B38 N   N3  N 0 1 N N N N N N 25.502 13.850 10.597 0.590  0.539  -0.541 N   A1B38 11 
A1B38 C2  C8  C 0 1 N N N N N N 26.315 12.850 10.190 -0.660 0.042  -0.621 C2  A1B38 12 
A1B38 O   O2  O 0 1 N N N N N N 27.113 12.328 10.953 -0.835 -1.108 -0.966 O   A1B38 13 
A1B38 C1  C9  C 0 1 N N S N N N 26.186 12.372 8.758  -1.841 0.914  -0.281 C1  A1B38 14 
A1B38 C   C10 C 0 1 N N N N N N 27.528 12.525 8.034  -2.269 1.700  -1.522 C   A1B38 15 
A1B38 C9  C11 C 0 1 Y N N N N N 25.781 10.931 8.921  -2.985 0.051  0.187  C9  A1B38 16 
A1B38 N2  N4  N 0 1 Y N N N N N 25.826 8.716  8.655  -4.424 -1.629 0.421  N2  A1B38 17 
A1B38 C11 C12 C 0 1 Y N N N N N 24.802 9.027  9.438  -4.783 -0.696 1.265  C11 A1B38 18 
A1B38 H12 H1  H 0 1 N N N N N N 23.908 13.828 15.903 4.835  -0.529 1.933  H12 A1B38 19 
A1B38 H13 H2  H 0 1 N N N N N N 23.501 12.755 14.605 5.753  -1.513 0.927  H13 A1B38 20 
A1B38 H2  H3  H 0 1 N N N N N N 27.219 9.994  7.747  -2.814 -1.668 -0.960 H2  A1B38 21 
A1B38 H8  H4  H 0 1 N N N N N N 22.429 15.046 9.704  1.285  1.644  1.847  H8  A1B38 22 
A1B38 H9  H5  H 0 1 N N N N N N 22.803 13.383 10.270 2.016  3.105  1.140  H9  A1B38 23 
A1B38 H10 H6  H 0 1 N N N N N N 23.297 15.998 11.787 3.511  1.674  -0.241 H10 A1B38 24 
A1B38 H11 H7  H 0 1 N N N N N N 22.076 14.739 12.175 3.734  1.365  1.497  H11 A1B38 25 
A1B38 H1  H8  H 0 1 N N N N N N 23.862 13.094 12.557 2.208  -0.596 1.331  H1  A1B38 26 
A1B38 H14 H9  H 0 1 N N N N N N 25.836 15.366 12.023 2.275  -0.019 -1.668 H14 A1B38 27 
A1B38 H15 H10 H 0 1 N N N N N N 26.242 13.702 12.565 1.430  -1.364 -0.862 H15 A1B38 28 
A1B38 H16 H11 H 0 1 N N N N N N 23.990 10.947 10.205 -3.919 1.295  1.703  H16 A1B38 29 
A1B38 H6  H12 H 0 1 N N N N N N 24.801 15.628 9.704  -0.137 2.432  0.015  H6  A1B38 30 
A1B38 H7  H13 H 0 1 N N N N N N 24.551 14.136 8.736  1.255  2.456  -1.097 H7  A1B38 31 
A1B38 H   H14 H 0 1 N N N N N N 25.403 12.938 8.232  -1.563 1.609  0.512  H   A1B38 32 
A1B38 H4  H15 H 0 1 N N N N N N 27.427 12.176 6.996  -1.426 2.283  -1.891 H4  A1B38 33 
A1B38 H5  H16 H 0 1 N N N N N N 27.828 13.583 8.038  -2.598 1.006  -2.295 H5  A1B38 34 
A1B38 H3  H17 H 0 1 N N N N N N 28.293 11.925 8.549  -3.089 2.370  -1.262 H3  A1B38 35 
A1B38 H17 H18 H 0 1 N N N N N N 24.121 8.309  9.871  -5.621 -0.745 1.944  H17 A1B38 36 
# 
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 
A1B38 C   C1  SING N N 1  
A1B38 C1  C2  SING N N 2  
A1B38 O   C2  DOUB N N 3  
A1B38 C2  N   SING N N 4  
A1B38 N   C3  SING N N 5  
A1B38 C3  C4  SING N N 6  
A1B38 C4  C5  SING N N 7  
A1B38 C5  C6  SING N N 8  
A1B38 C6  C7  SING N N 9  
A1B38 N1  C7  SING N N 10 
A1B38 C7  O1  DOUB N N 11 
A1B38 C8  C6  SING N N 12 
A1B38 N   C8  SING N N 13 
A1B38 C9  C1  SING N N 14 
A1B38 C9  C10 DOUB Y N 15 
A1B38 C10 C11 SING Y N 16 
A1B38 C11 N2  DOUB Y N 17 
A1B38 N2  N3  SING Y N 18 
A1B38 N3  C9  SING Y N 19 
A1B38 N1  H12 SING N N 20 
A1B38 N1  H13 SING N N 21 
A1B38 N3  H2  SING N N 22 
A1B38 C4  H8  SING N N 23 
A1B38 C4  H9  SING N N 24 
A1B38 C5  H10 SING N N 25 
A1B38 C5  H11 SING N N 26 
A1B38 C6  H1  SING N N 27 
A1B38 C8  H14 SING N N 28 
A1B38 C8  H15 SING N N 29 
A1B38 C10 H16 SING N N 30 
A1B38 C3  H6  SING N N 31 
A1B38 C3  H7  SING N N 32 
A1B38 C1  H   SING N N 33 
A1B38 C   H4  SING N N 34 
A1B38 C   H5  SING N N 35 
A1B38 C   H3  SING N N 36 
A1B38 C11 H17 SING N N 37 
# 
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 
A1B38 SMILES           ACDLabs              14.52   "O=C(C(C)c1ccn[NH]1)N1CCCC(C1)C(N)=O"                                                                                              
A1B38 InChI            InChI                1.06    "InChI=1S/C12H18N4O2/c1-8(10-4-5-14-15-10)12(18)16-6-2-3-9(7-16)11(13)17/h4-5,8-9H,2-3,6-7H2,1H3,(H2,13,17)(H,14,15)/t8-,9-/m0/s1" 
A1B38 InChIKey         InChI                1.06    RXLSVIOBXFEABB-IUCAKERBSA-N                                                                                                        
A1B38 SMILES_CANONICAL CACTVS               3.385   "C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2[nH]ncc2"                                                                                     
A1B38 SMILES           CACTVS               3.385   "C[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2[nH]ncc2"                                                                                        
A1B38 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](c1ccn[nH]1)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                    
A1B38 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1ccn[nH]1)C(=O)N2CCCC(C2)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 
A1B38 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2S)-2-(1H-pyrazol-5-yl)propanoyl]piperidine-3-carboxamide"          
A1B38 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-(1~{H}-pyrazol-5-yl)propanoyl]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 
A1B38 "Create component" 2025-03-21 RCSB 
A1B38 "Initial release"  2025-04-02 RCSB 
# 
