data_A1BPP
# 
_chem_comp.id                                    A1BPP 
_chem_comp.name                                  "(3S)-N~1~-(1-methyl-1H-indazol-4-yl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        301.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPP 
_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        7HWY 
_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 
A1BPP N1  N1  N 0 1 Y N N N N N 6.553  12.473 25.401 3.588  -2.349 -0.185 N1  A1BPP 1  
A1BPP N3  N2  N 0 1 N N N N N N 10.318 15.044 22.296 -1.936 1.143  0.291  N3  A1BPP 2  
A1BPP C4  C1  C 0 1 N N N N N N 10.135 13.932 23.055 -0.620 1.368  0.104  C4  A1BPP 3  
A1BPP C5  C2  C 0 1 N N N N N N 11.330 16.006 22.737 -2.908 2.236  0.164  C5  A1BPP 4  
A1BPP C6  C3  C 0 1 N N N N N N 12.486 15.984 21.780 -3.990 1.820  -0.837 C6  A1BPP 5  
A1BPP C7  C4  C 0 1 N N N N N N 12.004 16.258 20.362 -4.599 0.486  -0.400 C7  A1BPP 6  
A1BPP C8  C5  C 0 1 N N S N N N 10.937 15.252 19.920 -3.512 -0.592 -0.386 C8  A1BPP 7  
A1BPP C10 C6  C 0 1 N N N N N N 9.791  15.267 20.940 -2.425 -0.203 0.620  C10 A1BPP 8  
A1BPP C13 C7  C 0 1 Y N N N N N 8.039  9.414  24.189 4.371  1.182  0.037  C13 A1BPP 9  
A1BPP O1  O1  O 0 1 N N N N N N 10.022 16.640 18.188 -5.303 -1.985 0.264  O1  A1BPP 10 
A1BPP C9  C8  C 0 1 N N N N N N 10.514 15.549 18.491 -4.119 -1.913 0.014  C9  A1BPP 11 
A1BPP N4  N3  N 0 1 N N N N N N 10.808 14.620 17.594 -3.345 -3.013 0.094  N4  A1BPP 12 
A1BPP O   O2  O 0 1 N N N N N N 10.468 13.896 24.238 -0.237 2.462  -0.264 O   A1BPP 13 
A1BPP N2  N4  N 0 1 N N N N N N 9.663  12.845 22.405 0.271  0.382  0.324  N2  A1BPP 14 
A1BPP C3  C9  C 0 1 Y N N N N N 9.248  11.687 23.076 1.640  0.642  0.228  C3  A1BPP 15 
A1BPP C11 C10 C 0 1 Y N N N N N 9.722  10.412 22.776 2.106  1.941  0.294  C11 A1BPP 16 
A1BPP C12 C11 C 0 1 Y N N N N N 9.109  9.290  23.315 3.466  2.206  0.198  C12 A1BPP 17 
A1BPP C14 C12 C 0 1 Y N N N N N 7.609  10.686 24.529 3.927  -0.136 -0.033 C14 A1BPP 18 
A1BPP N   N5  N 0 1 Y N N N N N 6.632  11.111 25.372 4.562  -1.343 -0.186 N   A1BPP 19 
A1BPP C   C13 C 0 1 N N N N N N 5.728  10.310 26.179 6.006  -1.543 -0.326 C   A1BPP 20 
A1BPP C2  C14 C 0 1 Y N N N N N 8.197  11.841 23.987 2.552  -0.415 0.062  C2  A1BPP 21 
A1BPP C1  C15 C 0 1 Y N N N N N 7.482  12.914 24.581 2.408  -1.819 -0.040 C1  A1BPP 22 
A1BPP H7  H1  H 0 1 N N N N N N 10.892 17.015 22.761 -3.365 2.434  1.134  H7  A1BPP 23 
A1BPP H6  H2  H 0 1 N N N N N N 11.681 15.735 23.744 -2.404 3.134  -0.195 H6  A1BPP 24 
A1BPP H8  H3  H 0 1 N N N N N N 13.213 16.756 22.072 -4.769 2.582  -0.869 H8  A1BPP 25 
A1BPP H9  H4  H 0 1 N N N N N N 12.967 14.995 21.815 -3.548 1.711  -1.827 H9  A1BPP 26 
A1BPP H10 H5  H 0 1 N N N N N N 11.577 17.271 20.320 -5.020 0.589  0.601  H10 A1BPP 27 
A1BPP H11 H6  H 0 1 N N N N N N 12.861 16.193 19.676 -5.386 0.199  -1.097 H11 A1BPP 28 
A1BPP H   H7  H 0 1 N N N N N N 11.391 14.250 19.939 -3.074 -0.679 -1.381 H   A1BPP 29 
A1BPP H14 H8  H 0 1 N N N N N N 9.283  16.242 20.903 -1.602 -0.915 0.562  H14 A1BPP 30 
A1BPP H15 H9  H 0 1 N N N N N N 9.074  14.471 20.693 -2.842 -0.204 1.627  H15 A1BPP 31 
A1BPP H18 H10 H 0 1 N N N N N N 7.553  8.539  24.595 5.426  1.401  -0.035 H18 A1BPP 32 
A1BPP H13 H11 H 0 1 N N N N N N 10.632 14.788 16.624 -2.397 -2.955 -0.107 H13 A1BPP 33 
A1BPP H12 H12 H 0 1 N N N N N N 11.206 13.750 17.887 -3.735 -3.863 0.351  H12 A1BPP 34 
A1BPP H5  H13 H 0 1 N N N N N N 9.608  12.868 21.407 -0.038 -0.510 0.550  H5  A1BPP 35 
A1BPP H16 H14 H 0 1 N N N N N N 10.572 10.296 22.120 1.409  2.755  0.421  H16 A1BPP 36 
A1BPP H17 H15 H 0 1 N N N N N N 9.470  8.307  23.051 3.816  3.226  0.252  H17 A1BPP 37 
A1BPP H3  H16 H 0 1 N N N N N N 5.055  10.972 26.743 6.277  -1.509 -1.381 H3  A1BPP 38 
A1BPP H2  H17 H 0 1 N N N N N N 5.134  9.656  25.524 6.536  -0.756 0.211  H2  A1BPP 39 
A1BPP H1  H18 H 0 1 N N N N N N 6.310  9.695  26.881 6.280  -2.514 0.089  H1  A1BPP 40 
A1BPP H4  H19 H 0 1 N N N N N N 7.676  13.958 24.385 1.474  -2.361 -0.005 H4  A1BPP 41 
# 
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 
A1BPP C   N   SING N N 1  
A1BPP N   N1  SING Y N 2  
A1BPP N1  C1  DOUB Y N 3  
A1BPP C1  C2  SING Y N 4  
A1BPP C2  C3  DOUB Y N 5  
A1BPP C3  N2  SING N N 6  
A1BPP N2  C4  SING N N 7  
A1BPP O   C4  DOUB N N 8  
A1BPP C4  N3  SING N N 9  
A1BPP N3  C5  SING N N 10 
A1BPP C5  C6  SING N N 11 
A1BPP C6  C7  SING N N 12 
A1BPP C7  C8  SING N N 13 
A1BPP C8  C9  SING N N 14 
A1BPP N4  C9  SING N N 15 
A1BPP C9  O1  DOUB N N 16 
A1BPP C10 C8  SING N N 17 
A1BPP N3  C10 SING N N 18 
A1BPP C11 C3  SING Y N 19 
A1BPP C12 C11 DOUB Y N 20 
A1BPP C13 C12 SING Y N 21 
A1BPP C14 C13 DOUB Y N 22 
A1BPP C2  C14 SING Y N 23 
A1BPP N   C14 SING Y N 24 
A1BPP C5  H7  SING N N 25 
A1BPP C5  H6  SING N N 26 
A1BPP C6  H8  SING N N 27 
A1BPP C6  H9  SING N N 28 
A1BPP C7  H10 SING N N 29 
A1BPP C7  H11 SING N N 30 
A1BPP C8  H   SING N N 31 
A1BPP C10 H14 SING N N 32 
A1BPP C10 H15 SING N N 33 
A1BPP C13 H18 SING N N 34 
A1BPP N4  H13 SING N N 35 
A1BPP N4  H12 SING N N 36 
A1BPP N2  H5  SING N N 37 
A1BPP C11 H16 SING N N 38 
A1BPP C12 H17 SING N N 39 
A1BPP C   H3  SING N N 40 
A1BPP C   H2  SING N N 41 
A1BPP C   H1  SING N N 42 
A1BPP C1  H4  SING N N 43 
# 
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 
A1BPP SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Nc1cccc2c1cnn2C"                                                                                                             
A1BPP InChI            InChI                1.06    "InChI=1S/C15H19N5O2/c1-19-13-6-2-5-12(11(13)8-17-19)18-15(22)20-7-3-4-10(9-20)14(16)21/h2,5-6,8,10H,3-4,7,9H2,1H3,(H2,16,21)(H,18,22)/t10-/m0/s1" 
A1BPP InChIKey         InChI                1.06    ZWLQWOFMLDHIDB-JTQLQIEISA-N                                                                                                                        
A1BPP SMILES_CANONICAL CACTVS               3.385   "Cn1ncc2c(NC(=O)N3CCC[C@@H](C3)C(N)=O)cccc12"                                                                                                      
A1BPP SMILES           CACTVS               3.385   "Cn1ncc2c(NC(=O)N3CCC[CH](C3)C(N)=O)cccc12"                                                                                                        
A1BPP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2cccc(c2cn1)NC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                      
A1BPP SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2cccc(c2cn1)NC(=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 
A1BPP "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(1-methyl-1H-indazol-4-yl)piperidine-1,3-dicarboxamide" 
A1BPP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(1-methylindazol-4-yl)piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BPP "Create component" 2025-01-13 RCSB 
A1BPP "Initial release"  2025-02-26 RCSB 
# 
