data_A1BRP
# 
_chem_comp.id                                    A1BRP 
_chem_comp.name                                  "(3S)-1-[(2-chloro-5-fluorophenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 Cl F N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        298.740 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRP 
_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        7HYJ 
_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 
A1BRP N1  N1  N  0 1 N N N N N N 10.011 13.775 22.485 1.413  0.433  0.449  N1  A1BRP 1  
A1BRP C4  C1  C  0 1 N N N N N N 11.068 14.446 23.262 1.754  0.790  1.833  C4  A1BRP 2  
A1BRP C5  C2  C  0 1 N N N N N N 9.245  12.767 22.957 0.134  0.191  0.098  C5  A1BRP 3  
A1BRP C6  C3  C  0 1 N N N N N N 9.549  12.294 24.368 -0.961 0.287  1.128  C6  A1BRP 4  
A1BRP C7  C4  C  0 1 Y N N N N N 8.747  11.078 24.771 -2.286 -0.028 0.484  C7  A1BRP 5  
A1BRP C8  C5  C  0 1 Y N N N N N 7.724  11.202 25.709 -2.845 -1.283 0.629  C8  A1BRP 6  
A1BRP C10 C6  C  0 1 Y N N N N N 7.309  8.830  25.646 -4.720 -0.602 -0.702 C10 A1BRP 7  
A1BRP C13 C7  C  0 1 N N N N N N 9.823  14.314 21.133 2.491  0.350  -0.545 C13 A1BRP 8  
A1BRP CL  CL1 CL 0 0 N N N N N N 10.254 9.587  23.088 -2.247 2.522  -0.426 CL  A1BRP 9  
A1BRP C12 C8  C  0 1 Y N N N N N 9.019  9.803  24.284 -2.946 0.943  -0.250 C12 A1BRP 10 
A1BRP C11 C9  C  0 1 Y N N N N N 8.323  8.689  24.717 -4.163 0.655  -0.842 C11 A1BRP 11 
A1BRP C9  C10 C  0 1 Y N N N N N 7.025  10.088 26.098 -4.063 -1.571 0.036  C9  A1BRP 12 
A1BRP F   F1  F  0 1 N N N N N N 5.928  10.267 26.882 -4.609 -2.799 0.178  F   A1BRP 13 
A1BRP O1  O1  O  0 1 N N N N N N 8.344  12.277 22.298 -0.134 -0.103 -1.048 O1  A1BRP 14 
A1BRP C3  C11 C  0 1 N N N N N N 12.391 14.423 22.513 2.842  -0.164 2.335  C3  A1BRP 15 
A1BRP C2  C12 C  0 1 N N N N N N 12.215 14.957 21.088 4.028  -0.134 1.367  C2  A1BRP 16 
A1BRP C1  C13 C  0 1 N N S N N N 11.125 14.182 20.334 3.572  -0.601 -0.022 C1  A1BRP 17 
A1BRP C   C14 C  0 1 N N N N N N 11.023 14.633 18.886 4.749  -0.600 -0.964 C   A1BRP 18 
A1BRP O   O2  O  0 1 N N N N N N 10.816 15.811 18.597 5.844  -0.262 -0.566 O   A1BRP 19 
A1BRP N   N2  N  0 1 N N N N N N 11.185 13.694 17.973 4.586  -0.977 -2.247 N   A1BRP 20 
A1BRP H8  H1  H  0 1 N N N N N N 11.190 13.929 24.225 2.124  1.815  1.865  H8  A1BRP 21 
A1BRP H7  H2  H  0 1 N N N N N N 10.774 15.491 23.442 0.869  0.702  2.462  H7  A1BRP 22 
A1BRP H10 H3  H  0 1 N N N N N N 10.619 12.045 24.431 -0.769 -0.427 1.930  H10 A1BRP 23 
A1BRP H9  H4  H  0 1 N N N N N N 9.321  13.111 25.068 -0.987 1.296  1.539  H9  A1BRP 24 
A1BRP H11 H5  H  0 1 N N N N N N 7.483  12.168 26.127 -2.331 -2.039 1.204  H11 A1BRP 25 
A1BRP H12 H6  H  0 1 N N N N N N 6.758  7.972  26.003 -5.669 -0.826 -1.164 H12 A1BRP 26 
A1BRP H15 H7  H  0 1 N N N N N N 9.024  13.754 20.625 2.092  -0.032 -1.485 H15 A1BRP 27 
A1BRP H14 H8  H  0 1 N N N N N N 9.541  15.375 21.199 2.918  1.340  -0.705 H14 A1BRP 28 
A1BRP H13 H9  H  0 1 N N N N N N 8.571  7.712  24.330 -4.675 1.411  -1.418 H13 A1BRP 29 
A1BRP H6  H10 H  0 1 N N N N N N 12.763 13.389 22.468 3.173  0.149  3.325  H6  A1BRP 30 
A1BRP H5  H11 H  0 1 N N N N N N 13.119 15.051 23.047 2.441  -1.177 2.388  H5  A1BRP 31 
A1BRP H4  H12 H  0 1 N N N N N N 13.167 14.855 20.547 4.412  0.883  1.295  H4  A1BRP 32 
A1BRP H3  H13 H  0 1 N N N N N N 11.932 16.019 21.135 4.813  -0.794 1.735  H3  A1BRP 33 
A1BRP H   H14 H  0 1 N N N N N N 11.411 13.120 20.336 3.163  -1.608 0.048  H   A1BRP 34 
A1BRP H1  H15 H  0 1 N N N N N N 11.141 13.928 17.002 3.710  -1.248 -2.566 H1  A1BRP 35 
A1BRP H2  H16 H  0 1 N N N N N N 11.351 12.748 18.252 5.343  -0.976 -2.853 H2  A1BRP 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 
A1BRP N   C   SING N N 1  
A1BRP O   C   DOUB N N 2  
A1BRP C   C1  SING N N 3  
A1BRP C1  C2  SING N N 4  
A1BRP C2  C3  SING N N 5  
A1BRP C3  C4  SING N N 6  
A1BRP C4  N1  SING N N 7  
A1BRP N1  C5  SING N N 8  
A1BRP O1  C5  DOUB N N 9  
A1BRP C5  C6  SING N N 10 
A1BRP C6  C7  SING N N 11 
A1BRP C7  C8  DOUB Y N 12 
A1BRP C8  C9  SING Y N 13 
A1BRP F   C9  SING N N 14 
A1BRP C9  C10 DOUB Y N 15 
A1BRP C10 C11 SING Y N 16 
A1BRP C11 C12 DOUB Y N 17 
A1BRP C7  C12 SING Y N 18 
A1BRP C12 CL  SING N N 19 
A1BRP C13 N1  SING N N 20 
A1BRP C1  C13 SING N N 21 
A1BRP C4  H8  SING N N 22 
A1BRP C4  H7  SING N N 23 
A1BRP C6  H10 SING N N 24 
A1BRP C6  H9  SING N N 25 
A1BRP C8  H11 SING N N 26 
A1BRP C10 H12 SING N N 27 
A1BRP C13 H15 SING N N 28 
A1BRP C13 H14 SING N N 29 
A1BRP C11 H13 SING N N 30 
A1BRP C3  H6  SING N N 31 
A1BRP C3  H5  SING N N 32 
A1BRP C2  H4  SING N N 33 
A1BRP C2  H3  SING N N 34 
A1BRP C1  H   SING N N 35 
A1BRP N   H1  SING N N 36 
A1BRP N   H2  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 
A1BRP SMILES           ACDLabs              14.52   "O=C(Cc1cc(F)ccc1Cl)N1CCCC(C1)C(N)=O"                                                                                         
A1BRP InChI            InChI                1.06    "InChI=1S/C14H16ClFN2O2/c15-12-4-3-11(16)6-10(12)7-13(19)18-5-1-2-9(8-18)14(17)20/h3-4,6,9H,1-2,5,7-8H2,(H2,17,20)/t9-/m0/s1" 
A1BRP InChIKey         InChI                1.06    YWIKMGDPLBZNIQ-VIFPVBQESA-N                                                                                                   
A1BRP SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc(F)ccc2Cl"                                                                                     
A1BRP SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc(F)ccc2Cl"                                                                                      
A1BRP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1F)CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl"                                                                                  
A1BRP SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1F)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 
A1BRP "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-chloro-5-fluorophenyl)acetyl]piperidine-3-carboxamide"               
A1BRP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-chloranyl-5-fluoranyl-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 
A1BRP "Create component" 2025-01-14 RCSB 
A1BRP "Initial release"  2025-02-26 RCSB 
# 
