data_A1BQ5
# 
_chem_comp.id                                    A1BQ5 
_chem_comp.name                                  "(3S)-1-(4-bromo-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 Br N4 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                    2025-02-07 
_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                        301.140 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQ5 
_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        7HZR 
_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 
A1BQ5 N1  N1  N  0 1 N N N N N N 8.324  15.256 21.555 0.788  -0.094 -0.127 N1  A1BQ5 1  
A1BQ5 N3  N2  N  0 1 Y N N N N N 6.372  13.177 25.079 -2.915 -2.491 0.484  N3  A1BQ5 2  
A1BQ5 C4  C1  C  0 1 N N N N N N 9.302  15.614 22.597 0.501  0.199  1.284  C4  A1BQ5 3  
A1BQ5 C5  C2  C  0 1 N N N N N N 7.343  14.360 21.721 -0.133 -0.697 -0.904 C5  A1BQ5 4  
A1BQ5 C6  C3  C  0 1 Y N N N N N 7.228  13.613 23.024 -1.397 -1.167 -0.317 C6  A1BQ5 5  
A1BQ5 C7  C4  C  0 1 Y N N N N N 7.316  12.274 24.841 -3.430 -1.290 0.549  C7  A1BQ5 6  
A1BQ5 C8  C5  C  0 1 Y N N N N N 7.901  12.471 23.558 -2.487 -0.391 0.041  C8  A1BQ5 7  
A1BQ5 N   N3  N  0 1 N N N N N N 10.925 15.537 17.562 4.959  -0.087 -1.514 N   A1BQ5 8  
A1BQ5 C   C6  C  0 1 N N N N N N 10.167 16.284 18.363 4.543  0.178  -0.260 C   A1BQ5 9  
A1BQ5 O   O1  O  0 1 N N N N N N 9.681  17.362 18.011 5.254  0.808  0.494  O   A1BQ5 10 
A1BQ5 C1  C7  C  0 1 N N S N N N 9.904  15.722 19.750 3.196  -0.310 0.206  C1  A1BQ5 11 
A1BQ5 C2  C8  C  0 1 N N N N N N 10.935 16.214 20.778 2.969  0.123  1.660  C2  A1BQ5 12 
A1BQ5 C3  C9  C  0 1 N N N N N N 10.738 15.483 22.108 1.615  -0.399 2.148  C3  A1BQ5 13 
A1BQ5 C9  C10 C  0 1 N N N N N N 8.519  16.025 20.322 2.096  0.289  -0.677 C9  A1BQ5 14 
A1BQ5 N2  N4  N  0 1 Y N N N N N 6.331  13.982 23.968 -1.732 -2.458 -0.014 N2  A1BQ5 15 
A1BQ5 O1  O2  O  0 1 N N N N N N 6.482  14.164 20.872 0.081  -0.854 -2.091 O1  A1BQ5 16 
A1BQ5 BR  BR1 BR 0 0 N N N N N N 9.222  11.368 22.783 -2.662 1.485  -0.122 BR  A1BQ5 17 
A1BQ5 H9  H1  H  0 1 N N N N N N 9.160  14.947 23.460 0.463  1.278  1.432  H9  A1BQ5 18 
A1BQ5 H8  H2  H  0 1 N N N N N N 9.126  16.655 22.905 -0.456 -0.242 1.561  H8  A1BQ5 19 
A1BQ5 H10 H3  H  0 1 N N N N N N 7.602  11.493 25.530 -4.409 -1.037 0.927  H10 A1BQ5 20 
A1BQ5 H2  H4  H  0 1 N N N N N N 11.122 15.844 16.631 4.391  -0.591 -2.118 H2  A1BQ5 21 
A1BQ5 H3  H5  H  0 1 N N N N N N 11.297 14.669 17.892 5.826  0.227  -1.814 H3  A1BQ5 22 
A1BQ5 H   H6  H  0 1 N N N N N N 10.001 14.628 19.687 3.159  -1.397 0.140  H   A1BQ5 23 
A1BQ5 H5  H7  H  0 1 N N N N N N 11.949 16.016 20.400 3.761  -0.285 2.288  H5  A1BQ5 24 
A1BQ5 H4  H8  H  0 1 N N N N N N 10.806 17.295 20.934 2.981  1.211  1.722  H4  A1BQ5 25 
A1BQ5 H7  H9  H  0 1 N N N N N N 10.975 14.418 21.971 1.466  -0.107 3.187  H7  A1BQ5 26 
A1BQ5 H6  H10 H  0 1 N N N N N N 11.415 15.916 22.860 1.594  -1.486 2.068  H6  A1BQ5 27 
A1BQ5 H12 H11 H  0 1 N N N N N N 7.749  15.744 19.588 2.193  -0.094 -1.692 H12 A1BQ5 28 
A1BQ5 H11 H12 H  0 1 N N N N N N 8.440  17.100 20.543 2.184  1.375  -0.683 H11 A1BQ5 29 
A1BQ5 H1  H13 H  0 1 N N N N N N 5.707  14.757 23.867 -1.162 -3.230 -0.155 H1  A1BQ5 30 
# 
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 
A1BQ5 N  C   SING N N 1  
A1BQ5 O  C   DOUB N N 2  
A1BQ5 C  C1  SING N N 3  
A1BQ5 C1 C2  SING N N 4  
A1BQ5 C2 C3  SING N N 5  
A1BQ5 C3 C4  SING N N 6  
A1BQ5 C4 N1  SING N N 7  
A1BQ5 N1 C5  SING N N 8  
A1BQ5 O1 C5  DOUB N N 9  
A1BQ5 C5 C6  SING N N 10 
A1BQ5 C6 N2  SING Y N 11 
A1BQ5 N2 N3  SING Y N 12 
A1BQ5 N3 C7  DOUB Y N 13 
A1BQ5 C7 C8  SING Y N 14 
A1BQ5 C6 C8  DOUB Y N 15 
A1BQ5 C8 BR  SING N N 16 
A1BQ5 C9 N1  SING N N 17 
A1BQ5 C1 C9  SING N N 18 
A1BQ5 C4 H9  SING N N 19 
A1BQ5 C4 H8  SING N N 20 
A1BQ5 C7 H10 SING N N 21 
A1BQ5 N  H2  SING N N 22 
A1BQ5 N  H3  SING N N 23 
A1BQ5 C1 H   SING N N 24 
A1BQ5 C2 H5  SING N N 25 
A1BQ5 C2 H4  SING N N 26 
A1BQ5 C3 H7  SING N N 27 
A1BQ5 C3 H6  SING N N 28 
A1BQ5 C9 H12 SING N N 29 
A1BQ5 C9 H11 SING N N 30 
A1BQ5 N2 H1  SING N N 31 
# 
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 
A1BQ5 SMILES           ACDLabs              14.52   "O=C(N1CCCC(C1)C(N)=O)c1[NH]ncc1Br"                                                                                 
A1BQ5 InChI            InChI                1.06    "InChI=1S/C10H13BrN4O2/c11-7-4-13-14-8(7)10(17)15-3-1-2-6(5-15)9(12)16/h4,6H,1-3,5H2,(H2,12,16)(H,13,14)/t6-/m0/s1" 
A1BQ5 InChIKey         InChI                1.06    UUCCVHLCPSLNLR-LURJTMIESA-N                                                                                         
A1BQ5 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)c2[nH]ncc2Br"                                                                             
A1BQ5 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)c2[nH]ncc2Br"                                                                              
A1BQ5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(c([nH]n1)C(=O)N2CCC[C@@H](C2)C(=O)N)Br"                                                                        
A1BQ5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(c([nH]n1)C(=O)N2CCCC(C2)C(=O)N)Br"                                                                             
# 
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 
A1BQ5 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-(4-bromo-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide"             
A1BQ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(4-bromanyl-1~{H}-pyrazol-5-yl)carbonyl]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 
A1BQ5 "Create component" 2025-01-14 RCSB 
A1BQ5 "Initial release"  2025-02-12 RCSB 
# 
