data_A1BQS
# 
_chem_comp.id                                    A1BQS 
_chem_comp.name                                  "(3S)-1-[(2R)-2-(5-fluoropyridin-3-yl)propanoyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 F N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        279.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQS 
_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        7HZ8 
_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 
A1BQS N1  N1  N 0 1 N N N N N N 10.624 15.921 18.569 -4.848 1.613  -1.093 N1  A1BQS 1  
A1BQS C4  C1  C 0 1 N N N N N N 12.370 14.573 22.320 -1.030 1.634  1.131  C4  A1BQS 2  
A1BQS C5  C2  C 0 1 N N N N N N 12.242 14.954 20.845 -2.525 1.586  0.807  C5  A1BQS 3  
A1BQS C6  C3  C 0 1 N N S N N N 11.124 14.162 20.146 -2.782 0.530  -0.270 C6  A1BQS 4  
A1BQS C7  C4  C 0 1 N N N N N N 10.911 14.636 18.719 -4.250 0.506  -0.611 C7  A1BQS 5  
A1BQS C8  C5  C 0 1 N N N N N N 9.812  14.333 20.915 -2.357 -0.845 0.257  C8  A1BQS 6  
A1BQS C10 C6  C 0 1 Y N N N N N 8.213  10.500 25.189 2.385  -0.754 -1.318 C10 A1BQS 7  
A1BQS C13 C7  C 0 1 Y N N N N N 10.115 10.267 23.794 2.777  0.448  0.708  C13 A1BQS 8  
A1BQS F   F1  F 0 1 N N N N N N 10.707 8.093  23.115 4.121  2.405  0.576  F   A1BQS 9  
A1BQS C12 C8  C 0 1 Y N N N N N 9.874  8.922  23.809 3.537  1.347  -0.028 C12 A1BQS 10 
A1BQS C11 C9  C 0 1 Y N N N N N 8.819  8.396  24.507 3.690  1.144  -1.389 C11 A1BQS 11 
A1BQS N2  N2  N 0 1 Y N N N N N 7.987  9.178  25.207 3.114  0.119  -1.986 N2  A1BQS 12 
A1BQS C9  C10 C 0 1 Y N N N N N 9.249  11.104 24.489 2.193  -0.620 0.044  C9  A1BQS 13 
A1BQS C1  C11 C 0 1 N N S N N N 9.377  12.611 24.313 1.359  -1.623 0.799  C1  A1BQS 14 
A1BQS C   C12 C 0 1 N N N N N N 8.444  13.470 25.178 1.978  -3.014 0.653  C   A1BQS 15 
A1BQS C2  C13 C 0 1 N N N N N N 9.187  12.957 22.846 -0.040 -1.635 0.239  C2  A1BQS 16 
A1BQS O   O1  O 0 1 N N N N N N 8.349  12.371 22.177 -0.338 -2.425 -0.632 O   A1BQS 17 
A1BQS N   N3  N 0 1 N N N N N N 9.988  13.908 22.307 -0.960 -0.768 0.706  N   A1BQS 18 
A1BQS O1  O2  O 0 1 N N N N N N 10.979 13.848 17.771 -4.893 -0.510 -0.452 O1  A1BQS 19 
A1BQS C3  C14 C 0 1 N N N N N N 11.030 14.666 23.024 -0.586 0.273  1.674  C3  A1BQS 20 
A1BQS H12 H1  H 0 1 N N N N N N 10.451 16.291 17.656 -4.333 2.426  -1.220 H12 A1BQS 21 
A1BQS H11 H2  H 0 1 N N N N N N 10.580 16.520 19.368 -5.791 1.597  -1.317 H11 A1BQS 22 
A1BQS H7  H3  H 0 1 N N N N N N 13.081 15.257 22.808 -0.469 1.866  0.226  H7  A1BQS 23 
A1BQS H8  H4  H 0 1 N N N N N N 12.744 13.541 22.394 -0.845 2.403  1.881  H8  A1BQS 24 
A1BQS H9  H5  H 0 1 N N N N N N 12.016 16.028 20.773 -3.084 1.330  1.707  H9  A1BQS 25 
A1BQS H10 H6  H 0 1 N N N N N N 13.196 14.745 20.339 -2.849 2.562  0.444  H10 A1BQS 26 
A1BQS H1  H7  H 0 1 N N N N N N 11.396 13.096 20.135 -2.204 0.772  -1.162 H1  A1BQS 27 
A1BQS H13 H8  H 0 1 N N N N N N 9.512  15.391 20.892 -2.995 -1.128 1.094  H13 A1BQS 28 
A1BQS H14 H9  H 0 1 N N N N N N 9.030  13.720 20.443 -2.445 -1.584 -0.539 H14 A1BQS 29 
A1BQS H15 H10 H 0 1 N N N N N N 7.547  11.135 25.755 1.930  -1.581 -1.842 H15 A1BQS 30 
A1BQS H17 H11 H 0 1 N N N N N N 10.959 10.671 23.255 2.641  0.579  1.771  H17 A1BQS 31 
A1BQS H16 H12 H 0 1 N N N N N N 8.655  7.329  24.492 4.279  1.838  -1.970 H16 A1BQS 32 
A1BQS H   H13 H 0 1 N N N N N N 10.408 12.884 24.582 1.326  -1.348 1.853  H   A1BQS 33 
A1BQS H2  H14 H 0 1 N N N N N N 8.587  13.214 26.238 1.424  -3.724 1.268  H2  A1BQS 34 
A1BQS H3  H15 H 0 1 N N N N N N 8.677  14.534 25.023 1.934  -3.325 -0.391 H3  A1BQS 35 
A1BQS H4  H16 H 0 1 N N N N N N 7.399  13.278 24.892 3.018  -2.985 0.980  H4  A1BQS 36 
A1BQS H6  H17 H 0 1 N N N N N N 10.728 15.722 23.080 0.496  0.270  1.812  H6  A1BQS 37 
A1BQS H5  H18 H 0 1 N N N N N N 11.132 14.259 24.041 -1.079 0.080  2.626  H5  A1BQS 38 
# 
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 
A1BQS C   C1  SING N N 1  
A1BQS C2  C1  SING N N 2  
A1BQS O   C2  DOUB N N 3  
A1BQS N   C2  SING N N 4  
A1BQS N   C3  SING N N 5  
A1BQS C3  C4  SING N N 6  
A1BQS C4  C5  SING N N 7  
A1BQS C5  C6  SING N N 8  
A1BQS C7  C6  SING N N 9  
A1BQS N1  C7  SING N N 10 
A1BQS O1  C7  DOUB N N 11 
A1BQS C6  C8  SING N N 12 
A1BQS C8  N   SING N N 13 
A1BQS C1  C9  SING N N 14 
A1BQS C9  C10 DOUB Y N 15 
A1BQS C10 N2  SING Y N 16 
A1BQS N2  C11 DOUB Y N 17 
A1BQS C11 C12 SING Y N 18 
A1BQS C12 F   SING N N 19 
A1BQS C13 C12 DOUB Y N 20 
A1BQS C9  C13 SING Y N 21 
A1BQS N1  H12 SING N N 22 
A1BQS N1  H11 SING N N 23 
A1BQS C4  H7  SING N N 24 
A1BQS C4  H8  SING N N 25 
A1BQS C5  H9  SING N N 26 
A1BQS C5  H10 SING N N 27 
A1BQS C6  H1  SING N N 28 
A1BQS C8  H13 SING N N 29 
A1BQS C8  H14 SING N N 30 
A1BQS C10 H15 SING N N 31 
A1BQS C13 H17 SING N N 32 
A1BQS C11 H16 SING N N 33 
A1BQS C1  H   SING N N 34 
A1BQS C   H2  SING N N 35 
A1BQS C   H3  SING N N 36 
A1BQS C   H4  SING N N 37 
A1BQS C3  H6  SING N N 38 
A1BQS C3  H5  SING N N 39 
# 
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 
A1BQS SMILES           ACDLabs              14.52   "O=C(C(C)c1cc(F)cnc1)N1CCCC(C1)C(N)=O"                                                                                           
A1BQS InChI            InChI                1.06    "InChI=1S/C14H18FN3O2/c1-9(11-5-12(15)7-17-6-11)14(20)18-4-2-3-10(8-18)13(16)19/h5-7,9-10H,2-4,8H2,1H3,(H2,16,19)/t9-,10+/m1/s1" 
A1BQS InChIKey         InChI                1.06    RPBBANSDGLBREC-ZJUUUORDSA-N                                                                                                      
A1BQS SMILES_CANONICAL CACTVS               3.385   "C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2cncc(F)c2"                                                                                  
A1BQS SMILES           CACTVS               3.385   "C[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2cncc(F)c2"                                                                                     
A1BQS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](c1cc(cnc1)F)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                 
A1BQS SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1cc(cnc1)F)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 
A1BQS "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2-(5-fluoropyridin-3-yl)propanoyl]piperidine-3-carboxamide"          
A1BQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-(5-fluoranylpyridin-3-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 
A1BQS "Create component" 2025-01-13 RCSB 
A1BQS "Initial release"  2025-02-26 RCSB 
# 
