data_A1BN7
# 
_chem_comp.id                                    A1BN7 
_chem_comp.name                                  "(3S)-1-[(5-chloro-1,2-thiazol-4-yl)di(fluoro)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 Cl F2 N3 O2 S" 
_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                        323.747 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BN7 
_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        7HZF 
_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 
A1BN7 N1  N1  N  0 1 N N N N N N 25.330 13.879 10.614 -0.938 -0.026 -0.123 N1  A1BN7 1  
A1BN7 C4  C1  C  0 1 N N N N N N 24.383 14.658 9.802  -0.694 1.419  -0.017 C4  A1BN7 2  
A1BN7 C5  C2  C  0 1 N N N N N N 26.060 12.830 10.180 -0.043 -0.831 -0.730 C5  A1BN7 3  
A1BN7 C6  C3  C  0 1 N N N N N N 25.854 12.322 8.735  1.171  -0.239 -1.398 C6  A1BN7 4  
A1BN7 C7  C4  C  0 1 Y N N N N N 26.569 11.039 8.386  2.067  0.379  -0.356 C7  A1BN7 5  
A1BN7 C8  C5  C  0 1 Y N N N N N 27.596 10.943 7.431  2.404  1.715  -0.362 C8  A1BN7 6  
A1BN7 C10 C6  C  0 1 N N N N N N 25.409 14.312 12.013 -2.173 -0.578 0.452  C10 A1BN7 7  
A1BN7 CL  CL1 CL 0 0 N N N N N N 24.984 9.351  9.955  2.387  -2.027 0.985  CL  A1BN7 8  
A1BN7 C9  C7  C  0 1 Y N N N N N 26.206 9.805  8.850  2.600  -0.335 0.663  C9  A1BN7 9  
A1BN7 S   S1  S  0 1 Y N N N N N 27.126 8.601  8.116  3.534  0.789  1.571  S   A1BN7 10 
A1BN7 N2  N2  N  0 1 Y N N N N N 28.000 9.675  7.178  3.185  2.129  0.592  N2  A1BN7 11 
A1BN7 F   F1  F  0 1 N N N N N N 26.246 13.332 7.898  1.867  -1.245 -2.076 F   A1BN7 12 
A1BN7 F1  F2  F  0 1 N N N N N N 24.514 12.171 8.522  0.769  0.744  -2.309 F1  A1BN7 13 
A1BN7 O1  O1  O  0 1 N N N N N N 26.887 12.258 10.873 -0.216 -2.031 -0.739 O1  A1BN7 14 
A1BN7 C3  C8  C  0 1 N N N N N N 22.982 14.590 10.398 -1.904 2.166  -0.587 C3  A1BN7 15 
A1BN7 C2  C9  C  0 1 N N N N N N 23.003 15.029 11.865 -3.174 1.689  0.121  C2  A1BN7 16 
A1BN7 C1  C10 C  0 1 N N S N N N 24.023 14.202 12.661 -3.369 0.187  -0.123 C1  A1BN7 17 
A1BN7 C   C11 C  0 1 N N N N N N 24.101 14.648 14.110 -4.637 -0.271 0.549  C   A1BN7 18 
A1BN7 O   O2  O  0 1 N N N N N N 24.540 15.762 14.406 -5.319 0.522  1.163  O   A1BN7 19 
A1BN7 N   N3  N  0 1 N N N N N N 23.739 13.745 15.015 -5.014 -1.563 0.468  N   A1BN7 20 
A1BN7 H8  H1  H  0 1 N N N N N N 24.362 14.250 8.781  -0.557 1.691  1.030  H8  A1BN7 21 
A1BN7 H7  H2  H  0 1 N N N N N N 24.712 15.707 9.771  0.200  1.681  -0.582 H7  A1BN7 22 
A1BN7 H9  H3  H  0 1 N N N N N N 28.025 11.805 6.942  2.036  2.387  -1.123 H9  A1BN7 23 
A1BN7 H11 H4  H  0 1 N N N N N N 26.119 13.671 12.556 -2.256 -1.634 0.193  H11 A1BN7 24 
A1BN7 H10 H5  H  0 1 N N N N N N 25.752 15.356 12.055 -2.152 -0.468 1.536  H10 A1BN7 25 
A1BN7 H6  H6  H  0 1 N N N N N N 22.611 13.556 10.334 -1.778 3.237  -0.428 H6  A1BN7 26 
A1BN7 H5  H7  H  0 1 N N N N N N 22.314 15.255 9.830  -1.985 1.964  -1.656 H5  A1BN7 27 
A1BN7 H4  H8  H  0 1 N N N N N N 22.003 14.886 12.300 -3.081 1.869  1.192  H4  A1BN7 28 
A1BN7 H3  H9  H  0 1 N N N N N N 23.278 16.093 11.920 -4.033 2.237  -0.266 H3  A1BN7 29 
A1BN7 H   H10 H  0 1 N N N N N N 23.710 13.148 12.635 -3.436 -0.002 -1.195 H   A1BN7 30 
A1BN7 H2  H11 H  0 1 N N N N N N 23.817 13.955 15.990 -4.469 -2.197 -0.023 H2  A1BN7 31 
A1BN7 H1  H12 H  0 1 N N N N N N 23.389 12.856 14.721 -5.830 -1.858 0.901  H1  A1BN7 32 
# 
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 
A1BN7 N   C   SING N N 1  
A1BN7 O   C   DOUB N N 2  
A1BN7 C   C1  SING N N 3  
A1BN7 C1  C2  SING N N 4  
A1BN7 C2  C3  SING N N 5  
A1BN7 C3  C4  SING N N 6  
A1BN7 C4  N1  SING N N 7  
A1BN7 N1  C5  SING N N 8  
A1BN7 O1  C5  DOUB N N 9  
A1BN7 C5  C6  SING N N 10 
A1BN7 F   C6  SING N N 11 
A1BN7 F1  C6  SING N N 12 
A1BN7 C6  C7  SING N N 13 
A1BN7 C7  C8  SING Y N 14 
A1BN7 C8  N2  DOUB Y N 15 
A1BN7 N2  S   SING Y N 16 
A1BN7 S   C9  SING Y N 17 
A1BN7 C7  C9  DOUB Y N 18 
A1BN7 C9  CL  SING N N 19 
A1BN7 C10 N1  SING N N 20 
A1BN7 C1  C10 SING N N 21 
A1BN7 C4  H8  SING N N 22 
A1BN7 C4  H7  SING N N 23 
A1BN7 C8  H9  SING N N 24 
A1BN7 C10 H11 SING N N 25 
A1BN7 C10 H10 SING N N 26 
A1BN7 C3  H6  SING N N 27 
A1BN7 C3  H5  SING N N 28 
A1BN7 C2  H4  SING N N 29 
A1BN7 C2  H3  SING N N 30 
A1BN7 C1  H   SING N N 31 
A1BN7 N   H2  SING N N 32 
A1BN7 N   H1  SING N N 33 
# 
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 
A1BN7 SMILES           ACDLabs              14.52   "FC(F)(c1cnsc1Cl)C(=O)N1CCCC(C1)C(N)=O"                                                                                
A1BN7 InChI            InChI                1.06    "InChI=1S/C11H12ClF2N3O2S/c12-8-7(4-16-20-8)11(13,14)10(19)17-3-1-2-6(5-17)9(15)18/h4,6H,1-3,5H2,(H2,15,18)/t6-/m0/s1" 
A1BN7 InChIKey         InChI                1.06    GAJBKOBGGSAGFE-LURJTMIESA-N                                                                                            
A1BN7 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)C(F)(F)c2cnsc2Cl"                                                                            
A1BN7 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)C(F)(F)c2cnsc2Cl"                                                                             
A1BN7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(c(sn1)Cl)C(C(=O)N2CCC[C@@H](C2)C(=O)N)(F)F"                                                                       
A1BN7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(c(sn1)Cl)C(C(=O)N2CCCC(C2)C(=O)N)(F)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 
A1BN7 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(5-chloro-1,2-thiazol-4-yl)di(fluoro)acetyl]piperidine-3-carboxamide"                    
A1BN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(5-chloranyl-1,2-thiazol-4-yl)-2,2-bis(fluoranyl)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 
A1BN7 "Create component" 2025-01-10 RCSB 
A1BN7 "Initial release"  2025-02-26 RCSB 
# 
