data_A1BRW
# 
_chem_comp.id                                    A1BRW 
_chem_comp.name                                  "(3S)-1-[(1H-indazol-7-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 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                    2025-02-21 
_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                        286.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRW 
_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        7HUU 
_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 
A1BRW N1  N1  N 0 1 N N N N N N 10.016 14.515 22.474 1.390  0.914  -0.041 N1  A1BRW 1  
A1BRW N3  N2  N 0 1 Y N N N N N 10.373 10.496 23.095 -2.526 -1.228 1.309  N3  A1BRW 2  
A1BRW C4  C1  C 0 1 N N N N N N 11.122 15.148 23.206 1.758  1.830  1.048  C4  A1BRW 3  
A1BRW C5  C2  C 0 1 N N N N N N 9.231  13.507 22.916 0.096  0.674  -0.328 C5  A1BRW 4  
A1BRW C6  C3  C 0 1 N N N N N N 9.346  13.125 24.381 -0.991 1.348  0.470  C6  A1BRW 5  
A1BRW C7  C4  C 0 1 Y N N N N N 8.835  11.725 24.649 -2.337 0.913  -0.049 C7  A1BRW 6  
A1BRW C8  C5  C 0 1 Y N N N N N 7.824  11.495 25.587 -2.994 1.676  -0.972 C8  A1BRW 7  
A1BRW C10 C6  C 0 1 Y N N N N N 7.863  9.121  25.164 -4.827 0.139  -1.026 C10 A1BRW 8  
A1BRW C13 C7  C 0 1 Y N N N N N 9.360  10.610 23.987 -2.915 -0.267 0.412  C13 A1BRW 9  
A1BRW O1  O1  O 0 1 N N N N N N 8.435  12.939 22.178 -0.195 -0.084 -1.229 O1  A1BRW 10 
A1BRW C3  C8  C 0 1 N N N N N N 12.433 14.975 22.453 2.714  1.105  2.000  C3  A1BRW 11 
A1BRW C2  C9  C 0 1 N N N N N N 12.296 15.379 20.978 3.904  0.562  1.207  C2  A1BRW 12 
A1BRW C14 C10 C 0 1 N N N N N N 9.845  15.057 21.124 2.461  0.270  -0.814 C14 A1BRW 13 
A1BRW C1  C11 C 0 1 N N S N N N 11.085 14.720 20.294 3.409  -0.442 0.163  C1  A1BRW 14 
A1BRW C   C12 C 0 1 N N N N N N 10.960 15.152 18.842 4.585  -1.000 -0.596 C   A1BRW 15 
A1BRW O   O2  O 0 1 N N N N N N 10.615 16.301 18.543 5.709  -0.632 -0.329 O   A1BRW 16 
A1BRW N   N3  N 0 1 N N N N N N 11.238 14.226 17.938 4.387  -1.909 -1.571 N   A1BRW 17 
A1BRW N2  N4  N 0 1 Y N N N N N 10.594 9.194  22.750 -3.515 -2.215 1.380  N2  A1BRW 18 
A1BRW C12 C13 C 0 1 Y N N N N N 9.711  8.480  23.422 -4.497 -1.922 0.577  C12 A1BRW 19 
A1BRW C11 C14 C 0 1 Y N N N N N 8.891  9.304  24.235 -4.174 -0.660 -0.082 C11 A1BRW 20 
A1BRW C9  C15 C 0 1 Y N N N N N 7.339  10.217 25.838 -4.236 1.290  -1.461 C9  A1BRW 21 
A1BRW H1  H1  H 0 1 N N N N N N 10.894 11.269 22.734 -1.696 -1.226 1.811  H1  A1BRW 22 
A1BRW H9  H2  H 0 1 N N N N N N 11.211 14.683 24.199 2.252  2.709  0.634  H9  A1BRW 23 
A1BRW H8  H3  H 0 1 N N N N N N 10.911 16.221 23.322 0.862  2.134  1.588  H8  A1BRW 24 
A1BRW H11 H4  H 0 1 N N N N N N 10.403 13.179 24.679 -0.898 1.067  1.519  H11 A1BRW 25 
A1BRW H10 H5  H 0 1 N N N N N N 8.759  13.837 24.980 -0.896 2.429  0.373  H10 A1BRW 26 
A1BRW H12 H6  H 0 1 N N N N N N 7.410  12.331 26.130 -2.542 2.591  -1.327 H12 A1BRW 27 
A1BRW H14 H7  H 0 1 N N N N N N 7.477  8.131  25.357 -5.790 -0.157 -1.416 H14 A1BRW 28 
A1BRW H7  H8  H 0 1 N N N N N N 12.739 13.920 22.507 3.070  1.802  2.759  H7  A1BRW 29 
A1BRW H6  H9  H 0 1 N N N N N N 13.202 15.604 22.925 2.190  0.279  2.482  H6  A1BRW 30 
A1BRW H5  H10 H 0 1 N N N N N N 13.209 15.078 20.444 4.413  1.385  0.706  H5  A1BRW 31 
A1BRW H4  H11 H 0 1 N N N N N N 12.181 16.472 20.921 4.598  0.066  1.886  H4  A1BRW 32 
A1BRW H17 H12 H 0 1 N N N N N N 8.955  14.610 20.657 2.029  -0.458 -1.501 H17 A1BRW 33 
A1BRW H16 H13 H 0 1 N N N N N N 9.722  16.149 21.177 3.009  1.024  -1.378 H16 A1BRW 34 
A1BRW H   H14 H 0 1 N N N N N N 11.230 13.630 20.319 2.879  -1.253 0.662  H   A1BRW 35 
A1BRW H2  H15 H 0 1 N N N N N N 11.173 14.443 16.964 3.488  -2.204 -1.785 H2  A1BRW 36 
A1BRW H3  H16 H 0 1 N N N N N N 11.513 13.310 18.229 5.144  -2.269 -2.060 H3  A1BRW 37 
A1BRW H15 H17 H 0 1 N N N N N N 9.624  7.405  23.361 -5.393 -2.506 0.428  H15 A1BRW 38 
A1BRW H13 H18 H 0 1 N N N N N N 6.550  10.075 26.562 -4.740 1.907  -2.190 H13 A1BRW 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 
A1BRW N   C   SING N N 1  
A1BRW O   C   DOUB N N 2  
A1BRW C   C1  SING N N 3  
A1BRW C1  C2  SING N N 4  
A1BRW C2  C3  SING N N 5  
A1BRW C3  C4  SING N N 6  
A1BRW C4  N1  SING N N 7  
A1BRW N1  C5  SING N N 8  
A1BRW C5  O1  DOUB N N 9  
A1BRW C6  C5  SING N N 10 
A1BRW C7  C6  SING N N 11 
A1BRW C7  C8  DOUB Y N 12 
A1BRW C8  C9  SING Y N 13 
A1BRW C9  C10 DOUB Y N 14 
A1BRW C10 C11 SING Y N 15 
A1BRW C11 C12 SING Y N 16 
A1BRW C12 N2  DOUB Y N 17 
A1BRW N2  N3  SING Y N 18 
A1BRW N3  C13 SING Y N 19 
A1BRW C13 C7  SING Y N 20 
A1BRW C11 C13 DOUB Y N 21 
A1BRW C14 N1  SING N N 22 
A1BRW C1  C14 SING N N 23 
A1BRW N3  H1  SING N N 24 
A1BRW C4  H9  SING N N 25 
A1BRW C4  H8  SING N N 26 
A1BRW C6  H11 SING N N 27 
A1BRW C6  H10 SING N N 28 
A1BRW C8  H12 SING N N 29 
A1BRW C10 H14 SING N N 30 
A1BRW C3  H7  SING N N 31 
A1BRW C3  H6  SING N N 32 
A1BRW C2  H5  SING N N 33 
A1BRW C2  H4  SING N N 34 
A1BRW C14 H17 SING N N 35 
A1BRW C14 H16 SING N N 36 
A1BRW C1  H   SING N N 37 
A1BRW N   H2  SING N N 38 
A1BRW N   H3  SING N N 39 
A1BRW C12 H15 SING N N 40 
A1BRW C9  H13 SING N N 41 
# 
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 
A1BRW SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Cc1cccc2cn[NH]c12"                                                                                                    
A1BRW InChI            InChI                1.06    "InChI=1S/C15H18N4O2/c16-15(21)12-5-2-6-19(9-12)13(20)7-10-3-1-4-11-8-17-18-14(10)11/h1,3-4,8,12H,2,5-7,9H2,(H2,16,21)(H,17,18)/t12-/m0/s1" 
A1BRW InChIKey         InChI                1.06    LGXQTWXKSGIVMI-LBPRGKRZSA-N                                                                                                                 
A1BRW SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3cn[nH]c23"                                                                                                
A1BRW SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3cn[nH]c23"                                                                                                 
A1BRW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2cn[nH]c2c(c1)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                             
A1BRW SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2cn[nH]c2c(c1)CC(=O)N3CCCC(C3)C(=O)N"                                                                                                  
# 
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 
A1BRW "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1H-indazol-7-yl)acetyl]piperidine-3-carboxamide"           
A1BRW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(1~{H}-indazol-7-yl)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 
A1BRW "Create component" 2025-01-14 RCSB 
A1BRW "Initial release"  2025-02-26 RCSB 
# 
