data_A1BSX
# 
_chem_comp.id                                    A1BSX 
_chem_comp.name                                  "(3S)-1-[(4-chloro-2H-indazol-6-yl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        306.748 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSX 
_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        7HYT 
_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 
A1BSX N1  N1  N  0 1 N N N N N N 11.320 15.131 22.586 1.504  0.855  0.852  N1  A1BSX 1  
A1BSX N3  N2  N  0 1 Y N N N N N 7.316  11.715 25.903 -3.750 1.906  -0.780 N3  A1BSX 2  
A1BSX C4  C1  C  0 1 N N N N N N 12.605 15.114 23.038 1.796  2.002  0.238  C4  A1BSX 3  
A1BSX C5  C2  C  0 1 N N N N N N 10.224 15.025 23.552 0.383  0.847  1.795  C5  A1BSX 4  
A1BSX C6  C3  C  0 1 Y N N N N N 9.724  13.620 23.799 -0.888 0.503  1.061  C6  A1BSX 5  
A1BSX C7  C4  C  0 1 Y N N N N N 10.324 12.521 23.186 -1.267 -0.836 0.950  C7  A1BSX 6  
A1BSX C8  C5  C  0 1 Y N N N N N 9.929  11.234 23.512 -2.401 -1.206 0.301  C8  A1BSX 7  
A1BSX C10 C6  C  0 1 Y N N N N N 8.292  9.857  25.049 -4.410 -0.229 -0.990 C10 A1BSX 8  
A1BSX C13 C7  C  0 1 N N N N N N 10.860 15.365 21.212 2.227  -0.392 0.640  C13 A1BSX 9  
A1BSX CL  CL1 CL 0 0 N N N N N N 10.680 9.901  22.684 -2.836 -2.882 0.187  CL  A1BSX 10 
A1BSX C9  C8  C  0 1 Y N N N N N 8.927  10.984 24.456 -3.224 -0.216 -0.279 C9  A1BSX 11 
A1BSX C11 C9  C  0 1 Y N N N N N 8.288  12.100 25.039 -2.825 1.195  -0.162 C11 A1BSX 12 
A1BSX N2  N3  N  0 1 Y N N N N N 7.376  10.362 25.864 -4.724 1.039  -1.289 N2  A1BSX 13 
A1BSX C12 C10 C  0 1 Y N N N N N 8.692  13.410 24.709 -1.632 1.504  0.527  C12 A1BSX 14 
A1BSX O1  O1  O  0 1 N N N N N N 12.886 15.057 24.231 1.094  2.967  0.460  O1  A1BSX 15 
A1BSX C3  C11 C  0 1 N N N N N N 13.704 15.219 22.012 2.947  2.164  -0.713 C3  A1BSX 16 
A1BSX C2  C12 C  0 1 N N N N N N 13.260 15.746 20.648 3.424  0.791  -1.192 C2  A1BSX 17 
A1BSX C1  C13 C  0 1 N N S N N N 11.960 15.077 20.180 3.602  -0.117 0.029  C1  A1BSX 18 
A1BSX C   C14 C  0 1 N N N N N N 11.596 15.514 18.770 4.240  -1.415 -0.394 C   A1BSX 19 
A1BSX O   O2  O  0 1 N N N N N N 11.006 16.577 18.565 3.658  -2.464 -0.213 O   A1BSX 20 
A1BSX N   N4  N  0 1 N N N N N N 11.975 14.701 17.791 5.456  -1.410 -0.975 N   A1BSX 21 
A1BSX H8  H1  H  0 1 N N N N N N 10.573 15.436 24.511 0.566  0.104  2.571  H8  A1BSX 22 
A1BSX H9  H2  H  0 1 N N N N N N 9.382  15.626 23.180 0.284  1.832  2.251  H9  A1BSX 23 
A1BSX H10 H3  H  0 1 N N N N N N 11.102 12.674 22.452 -0.642 -1.598 1.392  H10 A1BSX 24 
A1BSX H11 H4  H  0 1 N N N N N N 8.510  8.814  24.873 -4.981 -1.105 -1.257 H11 A1BSX 25 
A1BSX H14 H5  H  0 1 N N N N N N 10.001 14.708 21.008 2.353  -0.903 1.595  H14 A1BSX 26 
A1BSX H13 H6  H  0 1 N N N N N N 10.549 16.416 21.116 1.657  -1.029 -0.036 H13 A1BSX 27 
A1BSX H1  H7  H  0 1 N N N N N N 6.771  9.784  26.412 -5.510 1.315  -1.786 H1  A1BSX 28 
A1BSX H12 H8  H  0 1 N N N N N N 8.198  14.255 25.165 -1.314 2.531  0.629  H12 A1BSX 29 
A1BSX H7  H9  H  0 1 N N N N N N 14.134 14.217 21.868 2.627  2.756  -1.571 H7  A1BSX 30 
A1BSX H6  H10 H  0 1 N N N N N N 14.476 15.897 22.406 3.766  2.674  -0.206 H6  A1BSX 31 
A1BSX H5  H11 H  0 1 N N N N N N 14.051 15.542 19.912 2.681  0.358  -1.862 H5  A1BSX 32 
A1BSX H4  H12 H  0 1 N N N N N N 13.097 16.831 20.720 4.374  0.895  -1.716 H4  A1BSX 33 
A1BSX H   H13 H  0 1 N N N N N N 12.129 13.990 20.165 4.233  0.380  0.766  H   A1BSX 34 
A1BSX H2  H14 H  0 1 N N N N N N 11.784 14.941 16.839 5.921  -0.571 -1.120 H2  A1BSX 35 
A1BSX H3  H15 H  0 1 N N N N N N 12.451 13.848 18.005 5.866  -2.246 -1.247 H3  A1BSX 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 
A1BSX N   C   SING N N 1  
A1BSX O   C   DOUB N N 2  
A1BSX C   C1  SING N N 3  
A1BSX C1  C2  SING N N 4  
A1BSX C2  C3  SING N N 5  
A1BSX C3  C4  SING N N 6  
A1BSX O1  C4  DOUB N N 7  
A1BSX C4  N1  SING N N 8  
A1BSX N1  C5  SING N N 9  
A1BSX C5  C6  SING N N 10 
A1BSX C6  C7  SING Y N 11 
A1BSX C7  C8  DOUB Y N 12 
A1BSX C8  CL  SING N N 13 
A1BSX C9  C8  SING Y N 14 
A1BSX C9  C10 DOUB Y N 15 
A1BSX C10 N2  SING Y N 16 
A1BSX N2  N3  SING Y N 17 
A1BSX N3  C11 DOUB Y N 18 
A1BSX C11 C9  SING Y N 19 
A1BSX C12 C11 SING Y N 20 
A1BSX C6  C12 DOUB Y N 21 
A1BSX C13 N1  SING N N 22 
A1BSX C1  C13 SING N N 23 
A1BSX C5  H8  SING N N 24 
A1BSX C5  H9  SING N N 25 
A1BSX C7  H10 SING N N 26 
A1BSX C10 H11 SING N N 27 
A1BSX C13 H14 SING N N 28 
A1BSX C13 H13 SING N N 29 
A1BSX N2  H1  SING N N 30 
A1BSX C12 H12 SING N N 31 
A1BSX C3  H7  SING N N 32 
A1BSX C3  H6  SING N N 33 
A1BSX C2  H5  SING N N 34 
A1BSX C2  H4  SING N N 35 
A1BSX C1  H   SING N N 36 
A1BSX N   H2  SING N N 37 
A1BSX N   H3  SING N N 38 
# 
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 
A1BSX SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)Cc1cc(Cl)c2c[NH]nc2c1"                                                                                             
A1BSX InChI            InChI                1.06    "InChI=1S/C14H15ClN4O2/c15-11-3-8(4-12-10(11)5-17-18-12)6-19-7-9(14(16)21)1-2-13(19)20/h3-5,9H,1-2,6-7H2,(H2,16,21)(H,17,18)/t9-/m0/s1" 
A1BSX InChIKey         InChI                1.06    BDECSFSJDRQDHY-VIFPVBQESA-N                                                                                                             
A1BSX SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)Cc2cc(Cl)c3c[nH]nc3c2"                                                                                         
A1BSX SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)Cc2cc(Cl)c3c[nH]nc3c2"                                                                                          
A1BSX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(cc(c2c1n[nH]c2)Cl)CN3C[C@H](CCC3=O)C(=O)N"                                                                                         
A1BSX SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(cc(c2c1n[nH]c2)Cl)CN3CC(CCC3=O)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 
A1BSX "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4-chloro-2H-indazol-6-yl)methyl]-6-oxopiperidine-3-carboxamide"                     
A1BSX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(4-chloranyl-2~{H}-indazol-6-yl)methyl]-6-oxidanylidene-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 
A1BSX "Create component" 2025-01-15 RCSB 
A1BSX "Initial release"  2025-02-26 RCSB 
# 
