data_A1BOL
# 
_chem_comp.id                                    A1BOL 
_chem_comp.name                                  "(3S)-1-{(2R)-2-[(4-fluorophenyl)methyl]oxane-2-carbonyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        348.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOL 
_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        7HYS 
_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 
A1BOL N1  N1  N 0 1 N N N N N N 8.162  16.261 21.112 -1.107 -0.162 0.290  N1  A1BOL 1  
A1BOL C4  C1  C 0 1 N N N N N N 8.983  17.180 21.921 -1.283 0.029  1.736  C4  A1BOL 2  
A1BOL C5  C2  C 0 1 N N N N N N 7.237  15.362 21.531 -0.129 0.484  -0.374 C5  A1BOL 3  
A1BOL C6  C3  C 0 1 N N R N N N 6.851  15.250 23.026 0.716  1.509  0.339  C6  A1BOL 4  
A1BOL C7  C4  C 0 1 N N N N N N 8.024  14.541 23.724 1.490  0.832  1.472  C7  A1BOL 5  
A1BOL C8  C5  C 0 1 Y N N N N N 8.286  13.102 23.336 2.460  -0.166 0.892  C8  A1BOL 6  
A1BOL C10 C6  C 0 1 Y N N N N N 7.840  10.744 23.635 4.597  -0.664 -0.065 C10 A1BOL 7  
A1BOL C13 C7  C 0 1 Y N N N N N 9.122  12.780 22.271 2.098  -1.495 0.782  C13 A1BOL 8  
A1BOL C15 C8  C 0 1 N N N N N N 4.326  15.168 22.695 -0.913 3.313  -0.227 C15 A1BOL 9  
A1BOL C17 C9  C 0 1 N N N N N N 5.400  17.037 24.025 1.015  2.732  -1.702 C17 A1BOL 10 
A1BOL F   F1  F 0 1 N N N N N N 8.870  9.150  22.235 5.109  -2.893 -0.685 F   A1BOL 11 
A1BOL C11 C10 C 0 1 Y N N N N N 8.675  10.476 22.591 4.238  -1.997 -0.171 C11 A1BOL 12 
A1BOL C9  C11 C 0 1 Y N N N N N 7.669  12.062 24.020 3.707  0.250  0.466  C9  A1BOL 13 
A1BOL C12 C12 C 0 1 Y N N N N N 9.337  11.462 21.898 2.986  -2.411 0.251  C12 A1BOL 14 
A1BOL O2  O1  O 0 1 N N N N N N 6.702  16.558 23.640 1.637  2.093  -0.585 O2  A1BOL 15 
A1BOL C16 C13 C 0 1 N N N N N N 4.317  16.653 23.038 0.124  3.874  -1.204 C16 A1BOL 16 
A1BOL C14 C14 C 0 1 N N N N N N 5.563  14.455 23.240 -0.187 2.601  0.918  C14 A1BOL 17 
A1BOL O1  O2  O 0 1 N N N N N N 6.606  14.678 20.747 0.072  0.242  -1.545 O1  A1BOL 18 
A1BOL C3  C15 C 0 1 N N N N N N 10.463 16.993 21.662 -2.735 0.436  2.007  C3  A1BOL 19 
A1BOL C2  C16 C 0 1 N N N N N N 10.783 17.135 20.177 -3.675 -0.603 1.391  C2  A1BOL 20 
A1BOL C18 C17 C 0 1 N N N N N N 8.403  16.472 19.679 -2.014 -1.077 -0.417 C18 A1BOL 21 
A1BOL C1  C18 C 0 1 N N S N N N 9.868  16.244 19.311 -3.461 -0.653 -0.123 C1  A1BOL 22 
A1BOL C   C19 C 0 1 N N N N N N 10.059 16.538 17.833 -4.410 -1.653 -0.733 C   A1BOL 23 
A1BOL O   O3  O 0 1 N N N N N N 9.723  17.630 17.349 -3.976 -2.606 -1.345 O   A1BOL 24 
A1BOL N   N2  N 0 1 N N N N N N 10.574 15.553 17.115 -5.741 -1.489 -0.597 N   A1BOL 25 
A1BOL H7  H1  H 0 1 N N N N N N 8.782  16.992 22.986 -1.061 -0.902 2.258  H7  A1BOL 26 
A1BOL H8  H2  H 0 1 N N N N N N 8.707  18.215 21.673 -0.610 0.812  2.086  H8  A1BOL 27 
A1BOL H10 H3  H 0 1 N N N N N N 8.936  15.115 23.505 2.039  1.586  2.037  H10 A1BOL 28 
A1BOL H9  H4  H 0 1 N N N N N N 7.828  14.562 24.806 0.792  0.319  2.133  H9  A1BOL 29 
A1BOL H12 H5  H 0 1 N N N N N N 7.324  9.946  24.149 5.573  -0.339 -0.394 H12 A1BOL 30 
A1BOL H14 H6  H 0 1 N N N N N N 9.613  13.572 21.725 1.122  -1.819 1.111  H14 A1BOL 31 
A1BOL H18 H7  H 0 1 N N N N N N 4.307  15.057 21.601 -1.515 4.128  0.174  H18 A1BOL 32 
A1BOL H17 H8  H 0 1 N N N N N N 3.429  14.700 23.126 -1.559 2.605  -0.747 H17 A1BOL 33 
A1BOL H21 H9  H 0 1 N N N N N N 5.436  18.134 24.097 1.783  3.132  -2.365 H21 A1BOL 34 
A1BOL H22 H10 H 0 1 N N N N N N 5.146  16.613 25.008 0.409  2.007  -2.244 H22 A1BOL 35 
A1BOL H11 H11 H 0 1 N N N N N N 7.042  12.287 24.870 3.987  1.291  0.549  H11 A1BOL 36 
A1BOL H13 H12 H 0 1 N N N N N N 10.006 11.217 21.086 2.704  -3.450 0.165  H13 A1BOL 37 
A1BOL H20 H13 H 0 1 N N N N N N 4.466  17.228 22.112 -0.385 4.334  -2.051 H20 A1BOL 38 
A1BOL H19 H14 H 0 1 N N N N N N 3.339  16.907 23.474 0.737  4.620  -0.697 H19 A1BOL 39 
A1BOL H16 H15 H 0 1 N N N N N N 5.661  13.484 22.732 -0.918 2.151  1.589  H16 A1BOL 40 
A1BOL H15 H16 H 0 1 N N N N N N 5.427  14.291 24.319 0.419  3.321  1.468  H15 A1BOL 41 
A1BOL H6  H17 H 0 1 N N N N N N 10.763 15.990 22.000 -2.904 0.487  3.082  H6  A1BOL 42 
A1BOL H5  H18 H 0 1 N N N N N N 11.025 17.753 22.225 -2.928 1.411  1.561  H5  A1BOL 43 
A1BOL H4  H19 H 0 1 N N N N N N 11.830 16.843 20.008 -3.464 -1.583 1.820  H4  A1BOL 44 
A1BOL H3  H20 H 0 1 N N N N N N 10.643 18.185 19.881 -4.708 -0.329 1.603  H3  A1BOL 45 
A1BOL H24 H21 H 0 1 N N N N N N 7.779  15.771 19.106 -1.826 -1.021 -1.489 H24 A1BOL 46 
A1BOL H23 H22 H 0 1 N N N N N N 8.127  17.505 19.420 -1.849 -2.096 -0.069 H23 A1BOL 47 
A1BOL H   H23 H 0 1 N N N N N N 10.122 15.191 19.501 -3.648 0.333  -0.550 H   A1BOL 48 
A1BOL H1  H24 H 0 1 N N N N N N 10.709 15.669 16.131 -6.088 -0.727 -0.107 H1  A1BOL 49 
A1BOL H2  H25 H 0 1 N N N N N N 10.828 14.692 17.556 -6.351 -2.133 -0.989 H2  A1BOL 50 
# 
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 
A1BOL N   C   SING N N 1  
A1BOL O   C   DOUB N N 2  
A1BOL C   C1  SING N N 3  
A1BOL C1  C2  SING N N 4  
A1BOL C2  C3  SING N N 5  
A1BOL C3  C4  SING N N 6  
A1BOL C4  N1  SING N N 7  
A1BOL N1  C5  SING N N 8  
A1BOL O1  C5  DOUB N N 9  
A1BOL C5  C6  SING N N 10 
A1BOL C6  C7  SING N N 11 
A1BOL C7  C8  SING N N 12 
A1BOL C8  C9  DOUB Y N 13 
A1BOL C9  C10 SING Y N 14 
A1BOL C10 C11 DOUB Y N 15 
A1BOL C11 F   SING N N 16 
A1BOL C12 C11 SING Y N 17 
A1BOL C13 C12 DOUB Y N 18 
A1BOL C8  C13 SING Y N 19 
A1BOL C6  C14 SING N N 20 
A1BOL C14 C15 SING N N 21 
A1BOL C15 C16 SING N N 22 
A1BOL C16 C17 SING N N 23 
A1BOL C17 O2  SING N N 24 
A1BOL O2  C6  SING N N 25 
A1BOL C18 N1  SING N N 26 
A1BOL C1  C18 SING N N 27 
A1BOL C4  H7  SING N N 28 
A1BOL C4  H8  SING N N 29 
A1BOL C7  H10 SING N N 30 
A1BOL C7  H9  SING N N 31 
A1BOL C10 H12 SING N N 32 
A1BOL C13 H14 SING N N 33 
A1BOL C15 H18 SING N N 34 
A1BOL C15 H17 SING N N 35 
A1BOL C17 H21 SING N N 36 
A1BOL C17 H22 SING N N 37 
A1BOL C9  H11 SING N N 38 
A1BOL C12 H13 SING N N 39 
A1BOL C16 H20 SING N N 40 
A1BOL C16 H19 SING N N 41 
A1BOL C14 H16 SING N N 42 
A1BOL C14 H15 SING N N 43 
A1BOL C3  H6  SING N N 44 
A1BOL C3  H5  SING N N 45 
A1BOL C2  H4  SING N N 46 
A1BOL C2  H3  SING N N 47 
A1BOL C18 H24 SING N N 48 
A1BOL C18 H23 SING N N 49 
A1BOL C1  H   SING N N 50 
A1BOL N   H1  SING N N 51 
A1BOL N   H2  SING N N 52 
# 
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 
A1BOL SMILES           ACDLabs              14.52   "O=C(N1CCCC(C1)C(N)=O)C1(Cc2ccc(F)cc2)CCCCO1"                                                                                                    
A1BOL InChI            InChI                1.06    "InChI=1S/C19H25FN2O3/c20-16-7-5-14(6-8-16)12-19(9-1-2-11-25-19)18(24)22-10-3-4-15(13-22)17(21)23/h5-8,15H,1-4,9-13H2,(H2,21,23)/t15-,19+/m0/s1" 
A1BOL InChIKey         InChI                1.06    FMJRSBGLYJMTSG-HNAYVOBHSA-N                                                                                                                      
A1BOL SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@@]2(CCCCO2)Cc3ccc(F)cc3"                                                                                            
A1BOL SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[C]2(CCCCO2)Cc3ccc(F)cc3"                                                                                               
A1BOL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C[C@]2(CCCCO2)C(=O)N3CCC[C@@H](C3)C(=O)N)F"                                                                                            
A1BOL SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CC2(CCCCO2)C(=O)N3CCCC(C3)C(=O)N)F"                                                                                                    
# 
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 
A1BOL "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{(2R)-2-[(4-fluorophenyl)methyl]oxane-2-carbonyl}piperidine-3-carboxamide"        
A1BOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{R})-2-[(4-fluorophenyl)methyl]oxan-2-yl]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 
A1BOL "Create component" 2025-01-10 RCSB 
A1BOL "Initial release"  2025-02-26 RCSB 
# 
