data_A1B1Y
# 
_chem_comp.id                                    A1B1Y 
_chem_comp.name                                  "(3S)-1-[1-(1H-pyrazol-1-yl)cyclopentane-1-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H22 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                        290.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1Y 
_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        7I3I 
_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 
A1B1Y N1  N1  N 0 1 N N N N N N 8.670  15.596 21.732 0.638  0.074  -0.335 N1  A1B1Y 1  
A1B1Y N3  N2  N 0 1 Y N N N N N 9.505  13.001 24.101 -2.927 1.354  0.735  N3  A1B1Y 2  
A1B1Y C4  C1  C 0 1 N N N N N N 9.777  16.141 22.535 0.352  1.090  0.687  C4  A1B1Y 3  
A1B1Y C5  C2  C 0 1 N N N N N N 7.742  14.744 22.209 -0.333 -0.750 -0.775 C5  A1B1Y 4  
A1B1Y C6  C3  C 0 1 N N N N N N 7.514  14.606 23.749 -1.701 -0.707 -0.144 C6  A1B1Y 5  
A1B1Y C7  C4  C 0 1 Y N N N N N 7.433  12.157 23.972 -2.257 1.400  -1.386 C7  A1B1Y 6  
A1B1Y C8  C5  C 0 1 Y N N N N N 8.274  11.128 24.180 -2.883 2.564  -1.094 C8  A1B1Y 7  
A1B1Y C10 C6  C 0 1 N N N N N N 5.987  14.600 23.969 -1.609 -1.101 1.345  C10 A1B1Y 8  
A1B1Y C13 C7  C 0 1 N N N N N N 8.109  15.445 24.886 -2.624 -1.739 -0.815 C13 A1B1Y 9  
A1B1Y O1  O1  O 0 1 N N N N N N 7.037  14.094 21.474 -0.106 -1.527 -1.678 O1  A1B1Y 10 
A1B1Y C3  C8  C 0 1 N N N N N N 11.145 15.884 21.959 1.346  0.925  1.840  C3  A1B1Y 11 
A1B1Y C2  C9  C 0 1 N N N N N N 11.202 16.272 20.513 2.773  0.972  1.289  C2  A1B1Y 12 
A1B1Y C14 C10 C 0 1 N N N N N N 8.668  16.179 20.398 2.003  -0.023 -0.872 C14 A1B1Y 13 
A1B1Y C1  C11 C 0 1 N N S N N N 9.976  15.785 19.726 2.980  -0.180 0.303  C1  A1B1Y 14 
A1B1Y C   C12 C 0 1 N N N N N N 9.999  16.247 18.279 4.395  -0.152 -0.214 C   A1B1Y 15 
A1B1Y O   O2  O 0 1 N N N N N N 9.626  17.347 17.938 4.603  -0.025 -1.402 O   A1B1Y 16 
A1B1Y N   N3  N 0 1 N N N N N N 10.209 15.308 17.418 5.428  -0.268 0.643  N   A1B1Y 17 
A1B1Y C12 C13 C 0 1 N N N N N N 7.008  15.641 25.942 -3.060 -2.724 0.289  C12 A1B1Y 18 
A1B1Y C11 C14 C 0 1 N N N N N N 5.774  14.871 25.498 -2.899 -1.918 1.602  C11 A1B1Y 19 
A1B1Y N2  N4  N 0 1 Y N N N N N 8.183  13.276 23.962 -2.271 0.636  -0.273 N2  A1B1Y 20 
A1B1Y C9  C15 C 0 1 Y N N N N N 9.542  11.689 24.213 -3.293 2.510  0.242  C9  A1B1Y 21 
A1B1Y H8  H1  H 0 1 N N N N N N 9.733  15.686 23.536 0.458  2.085  0.252  H8  A1B1Y 22 
A1B1Y H7  H2  H 0 1 N N N N N N 9.638  17.229 22.620 -0.665 0.960  1.057  H7  A1B1Y 23 
A1B1Y H9  H3  H 0 1 N N N N N N 6.363  12.098 23.839 -1.824 1.131  -2.338 H9  A1B1Y 24 
A1B1Y H10 H4  H 0 1 N N N N N N 8.016  10.086 24.297 -3.038 3.390  -1.773 H10 A1B1Y 25 
A1B1Y H12 H5  H 0 1 N N N N N N 5.511  15.390 23.370 -0.726 -1.715 1.523  H12 A1B1Y 26 
A1B1Y H13 H6  H 0 1 N N N N N N 5.564  13.624 23.691 -1.589 -0.211 1.974  H13 A1B1Y 27 
A1B1Y H19 H7  H 0 1 N N N N N N 8.437  16.421 24.500 -3.497 -1.241 -1.237 H19 A1B1Y 28 
A1B1Y H18 H8  H 0 1 N N N N N N 8.967  14.920 25.331 -2.083 -2.271 -1.598 H18 A1B1Y 29 
A1B1Y H6  H9  H 0 1 N N N N N N 11.379 14.813 22.053 1.207  1.732  2.559  H6  A1B1Y 30 
A1B1Y H5  H10 H 0 1 N N N N N N 11.887 16.473 22.519 1.177  -0.034 2.331  H5  A1B1Y 31 
A1B1Y H4  H11 H 0 1 N N N N N N 12.106 15.833 20.065 2.933  1.921  0.776  H4  A1B1Y 32 
A1B1Y H3  H12 H 0 1 N N N N N N 11.253 17.369 20.443 3.483  0.879  2.110  H3  A1B1Y 33 
A1B1Y H21 H13 H 0 1 N N N N N N 7.817  15.791 19.820 2.076  -0.891 -1.528 H21 A1B1Y 34 
A1B1Y H20 H14 H 0 1 N N N N N N 8.596  17.274 20.467 2.240  0.881  -1.432 H20 A1B1Y 35 
A1B1Y H   H15 H 0 1 N N N N N N 10.017 14.686 19.716 2.796  -1.128 0.809  H   A1B1Y 36 
A1B1Y H1  H16 H 0 1 N N N N N N 10.064 15.481 16.444 5.262  -0.369 1.593  H1  A1B1Y 37 
A1B1Y H2  H17 H 0 1 N N N N N N 10.517 14.408 17.725 6.339  -0.249 0.310  H2  A1B1Y 38 
A1B1Y H17 H18 H 0 1 N N N N N N 6.766  16.710 26.032 -4.100 -3.019 0.148  H17 A1B1Y 39 
A1B1Y H16 H19 H 0 1 N N N N N N 7.354  15.260 26.914 -2.414 -3.601 0.296  H16 A1B1Y 40 
A1B1Y H14 H20 H 0 1 N N N N N N 4.866  15.470 25.661 -2.769 -2.588 2.453  H14 A1B1Y 41 
A1B1Y H15 H21 H 0 1 N N N N N N 5.691  13.923 26.050 -3.751 -1.257 1.757  H15 A1B1Y 42 
A1B1Y H11 H22 H 0 1 N N N N N N 10.452 11.118 24.318 -3.821 3.286  0.775  H11 A1B1Y 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 
A1B1Y N   C   SING N N 1  
A1B1Y O   C   DOUB N N 2  
A1B1Y C   C1  SING N N 3  
A1B1Y C1  C2  SING N N 4  
A1B1Y C2  C3  SING N N 5  
A1B1Y C3  C4  SING N N 6  
A1B1Y C4  N1  SING N N 7  
A1B1Y N1  C5  SING N N 8  
A1B1Y C5  O1  DOUB N N 9  
A1B1Y C6  C5  SING N N 10 
A1B1Y N2  C6  SING N N 11 
A1B1Y N2  C7  SING Y N 12 
A1B1Y C7  C8  DOUB Y N 13 
A1B1Y C8  C9  SING Y N 14 
A1B1Y C9  N3  DOUB Y N 15 
A1B1Y N3  N2  SING Y N 16 
A1B1Y C6  C10 SING N N 17 
A1B1Y C10 C11 SING N N 18 
A1B1Y C11 C12 SING N N 19 
A1B1Y C12 C13 SING N N 20 
A1B1Y C13 C6  SING N N 21 
A1B1Y C14 N1  SING N N 22 
A1B1Y C1  C14 SING N N 23 
A1B1Y C4  H8  SING N N 24 
A1B1Y C4  H7  SING N N 25 
A1B1Y C7  H9  SING N N 26 
A1B1Y C8  H10 SING N N 27 
A1B1Y C10 H12 SING N N 28 
A1B1Y C10 H13 SING N N 29 
A1B1Y C13 H19 SING N N 30 
A1B1Y C13 H18 SING N N 31 
A1B1Y C3  H6  SING N N 32 
A1B1Y C3  H5  SING N N 33 
A1B1Y C2  H4  SING N N 34 
A1B1Y C2  H3  SING N N 35 
A1B1Y C14 H21 SING N N 36 
A1B1Y C14 H20 SING N N 37 
A1B1Y C1  H   SING N N 38 
A1B1Y N   H1  SING N N 39 
A1B1Y N   H2  SING N N 40 
A1B1Y C12 H17 SING N N 41 
A1B1Y C12 H16 SING N N 42 
A1B1Y C11 H14 SING N N 43 
A1B1Y C11 H15 SING N N 44 
A1B1Y C9  H11 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 
A1B1Y SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)C1(CCCC1)n1cccn1"                                                                                                
A1B1Y InChI            InChI                1.06    "InChI=1S/C15H22N4O2/c16-13(20)12-5-3-9-18(11-12)14(21)15(6-1-2-7-15)19-10-4-8-17-19/h4,8,10,12H,1-3,5-7,9,11H2,(H2,16,20)/t12-/m0/s1" 
A1B1Y InChIKey         InChI                1.06    YQFLIUDOUNFRNX-LBPRGKRZSA-N                                                                                                            
A1B1Y SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)C2(CCCC2)n3cccn3"                                                                                            
A1B1Y SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)C2(CCCC2)n3cccn3"                                                                                             
A1B1Y SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnn(c1)C2(CCCC2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                         
A1B1Y SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnn(c1)C2(CCCC2)C(=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 
A1B1Y "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[1-(1H-pyrazol-1-yl)cyclopentane-1-carbonyl]piperidine-3-carboxamide" 
A1B1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(1-pyrazol-1-ylcyclopentyl)carbonylpiperidine-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 
A1B1Y "Create component" 2025-03-21 RCSB 
A1B1Y "Initial release"  2025-04-02 RCSB 
# 
