data_A1BON
# 
_chem_comp.id                                    A1BON 
_chem_comp.name                                  "(3S)-1-{[2-chloro-5-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 Cl F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        348.748 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BON 
_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        7HUT 
_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 
A1BON N1  N1  N  0 1 N N N N N N 9.135  15.848 21.649 2.252  0.485  0.464  N1  A1BON 1  
A1BON C4  C1  C  0 1 N N N N N N 10.164 16.528 22.453 2.638  0.706  1.865  C4  A1BON 2  
A1BON C5  C2  C  0 1 N N N N N N 8.360  14.840 22.103 0.956  0.512  0.097  C5  A1BON 3  
A1BON C6  C3  C  0 1 N N N N N N 8.641  14.356 23.513 -0.115 0.770  1.126  C6  A1BON 4  
A1BON C7  C4  C  0 1 Y N N N N N 7.700  13.251 23.926 -1.467 0.748  0.461  C7  A1BON 5  
A1BON C8  C5  C  0 1 Y N N N N N 6.612  13.522 24.752 -2.260 -0.380 0.544  C8  A1BON 6  
A1BON C10 C6  C  0 1 N N N N N N 4.746  12.853 26.273 -4.365 -1.632 0.025  C10 A1BON 7  
A1BON C13 C7  C  0 1 Y N N N N N 7.926  11.922 23.593 -1.917 1.861  -0.228 C13 A1BON 8  
A1BON CL  CL1 CL 0 0 N N N N N N 9.255  11.512 22.552 -0.924 3.281  -0.327 CL  A1BON 9  
A1BON C12 C8  C  0 1 Y N N N N N 7.112  10.905 24.056 -3.158 1.840  -0.838 C12 A1BON 10 
A1BON C11 C9  C  0 1 Y N N N N N 6.041  11.203 24.880 -3.948 0.708  -0.759 C11 A1BON 11 
A1BON C9  C10 C  0 1 Y N N N N N 5.789  12.519 25.253 -3.500 -0.401 -0.066 C9  A1BON 12 
A1BON F2  F1  F  0 1 N N N N N N 5.212  13.625 27.225 -5.182 -1.545 1.157  F2  A1BON 13 
A1BON F1  F2  F  0 1 N N N N N N 4.321  11.798 26.938 -5.162 -1.727 -1.120 F1  A1BON 14 
A1BON F   F3  F  0 1 N N N N N N 3.678  13.499 25.759 -3.552 -2.766 0.124  F   A1BON 15 
A1BON O1  O1  O  0 1 N N N N N N 7.491  14.331 21.413 0.650  0.328  -1.063 O1  A1BON 16 
A1BON C3  C11 C  0 1 N N N N N N 11.531 16.325 21.817 3.514  -0.463 2.325  C3  A1BON 17 
A1BON C2  C12 C  0 1 N N N N N N 11.510 16.800 20.364 4.696  -0.618 1.365  C2  A1BON 18 
A1BON C14 C13 C  0 1 N N N N N N 9.070  16.276 20.247 3.307  0.241  -0.529 C14 A1BON 19 
A1BON C1  C14 C  0 1 N N S N N N 10.425 16.048 19.568 4.176  -0.928 -0.041 C1  A1BON 20 
A1BON C   C15 C  0 1 N N N N N N 10.408 16.448 18.103 5.341  -1.113 -0.979 C   A1BON 21 
A1BON O   O2  O  0 1 N N N N N N 9.988  17.556 17.750 6.476  -1.007 -0.565 O   A1BON 22 
A1BON N   N2  N  0 1 N N N N N N 10.813 15.518 17.243 5.121  -1.396 -2.278 N   A1BON 23 
A1BON H8  H1  H  0 1 N N N N N N 10.169 16.109 23.470 3.198  1.637  1.947  H8  A1BON 24 
A1BON H7  H2  H  0 1 N N N N N N 9.939  17.604 22.500 1.743  0.761  2.486  H7  A1BON 25 
A1BON H10 H3  H  0 1 N N N N N N 9.674  13.980 23.561 -0.074 -0.003 1.893  H10 A1BON 26 
A1BON H9  H4  H  0 1 N N N N N N 8.525  15.200 24.209 0.050  1.745  1.584  H9  A1BON 27 
A1BON H11 H5  H  0 1 N N N N N N 6.400  14.548 25.013 -1.910 -1.247 1.085  H11 A1BON 28 
A1BON H13 H6  H  0 1 N N N N N N 7.311  9.881  23.776 -3.511 2.708  -1.375 H13 A1BON 29 
A1BON H12 H7  H  0 1 N N N N N N 5.398  10.411 25.235 -4.918 0.692  -1.235 H12 A1BON 30 
A1BON H6  H8  H  0 1 N N N N N N 11.791 15.257 21.847 3.886  -0.266 3.330  H6  A1BON 31 
A1BON H5  H9  H  0 1 N N N N N N 12.282 16.901 22.377 2.925  -1.380 2.329  H5  A1BON 32 
A1BON H4  H10 H  0 1 N N N N N N 12.492 16.610 19.906 5.270  0.308  1.343  H4  A1BON 33 
A1BON H3  H11 H  0 1 N N N N N N 11.296 17.879 20.338 5.334  -1.434 1.703  H3  A1BON 34 
A1BON H15 H12 H  0 1 N N N N N N 8.297  15.694 19.724 2.855  -0.013 -1.487 H15 A1BON 35 
A1BON H14 H13 H  0 1 N N N N N N 8.816  17.345 20.204 3.919  1.136  -0.639 H14 A1BON 36 
A1BON H   H14 H  0 1 N N N N N N 10.653 14.973 19.624 3.580  -1.841 -0.015 H   A1BON 37 
A1BON H1  H15 H  0 1 N N N N N N 10.786 15.700 16.260 4.214  -1.481 -2.610 H1  A1BON 38 
A1BON H2  H16 H  0 1 N N N N N N 11.145 14.637 17.579 5.871  -1.515 -2.882 H2  A1BON 39 
# 
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 
A1BON N   C   SING N N 1  
A1BON O   C   DOUB N N 2  
A1BON C   C1  SING N N 3  
A1BON C1  C2  SING N N 4  
A1BON C2  C3  SING N N 5  
A1BON C3  C4  SING N N 6  
A1BON C4  N1  SING N N 7  
A1BON N1  C5  SING N N 8  
A1BON O1  C5  DOUB N N 9  
A1BON C5  C6  SING N N 10 
A1BON C6  C7  SING N N 11 
A1BON C7  C8  DOUB Y N 12 
A1BON C8  C9  SING Y N 13 
A1BON C10 C9  SING N N 14 
A1BON F   C10 SING N N 15 
A1BON F1  C10 SING N N 16 
A1BON F2  C10 SING N N 17 
A1BON C9  C11 DOUB Y N 18 
A1BON C11 C12 SING Y N 19 
A1BON C12 C13 DOUB Y N 20 
A1BON C7  C13 SING Y N 21 
A1BON C13 CL  SING N N 22 
A1BON C14 N1  SING N N 23 
A1BON C1  C14 SING N N 24 
A1BON C4  H8  SING N N 25 
A1BON C4  H7  SING N N 26 
A1BON C6  H10 SING N N 27 
A1BON C6  H9  SING N N 28 
A1BON C8  H11 SING N N 29 
A1BON C12 H13 SING N N 30 
A1BON C11 H12 SING N N 31 
A1BON C3  H6  SING N N 32 
A1BON C3  H5  SING N N 33 
A1BON C2  H4  SING N N 34 
A1BON C2  H3  SING N N 35 
A1BON C14 H15 SING N N 36 
A1BON C14 H14 SING N N 37 
A1BON C1  H   SING N N 38 
A1BON N   H1  SING N N 39 
A1BON N   H2  SING N N 40 
# 
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 
A1BON SMILES           ACDLabs              14.52   "O=C(Cc1cc(ccc1Cl)C(F)(F)F)N1CCCC(C1)C(N)=O"                                                                                            
A1BON InChI            InChI                1.06    "InChI=1S/C15H16ClF3N2O2/c16-12-4-3-11(15(17,18)19)6-10(12)7-13(22)21-5-1-2-9(8-21)14(20)23/h3-4,6,9H,1-2,5,7-8H2,(H2,20,23)/t9-/m0/s1" 
A1BON InChIKey         InChI                1.06    PQWPTZNVERXTJW-VIFPVBQESA-N                                                                                                             
A1BON SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc(ccc2Cl)C(F)(F)F"                                                                                        
A1BON SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc(ccc2Cl)C(F)(F)F"                                                                                         
A1BON SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1C(F)(F)F)CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl"                                                                                     
A1BON SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1C(F)(F)F)CC(=O)N2CCCC(C2)C(=O)N)Cl"                                                                                          
# 
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 
A1BON "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-chloro-5-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide"           
A1BON "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2-chloranyl-5-(trifluoromethyl)phenyl]ethanoyl]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 
A1BON "Create component" 2025-01-10 RCSB 
A1BON "Initial release"  2025-02-26 RCSB 
# 
