data_A1BN9
# 
_chem_comp.id                                    A1BN9 
_chem_comp.name                                  "(3S)-1-[(2-methyl-2H-indazol-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        300.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BN9 
_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        7HUM 
_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 
A1BN9 N1  N1  N 0 1 N N N N N N 10.334 14.383 22.474 1.636  0.953  0.283  N1  A1BN9 1  
A1BN9 N3  N2  N 0 1 Y N N N N N 9.077  8.528  24.383 -4.476 -1.383 -0.298 N3  A1BN9 2  
A1BN9 C4  C1  C 0 1 N N N N N N 9.549  13.356 24.555 -0.732 1.320  0.897  C4  A1BN9 3  
A1BN9 C5  C2  C 0 1 N N N N N N 9.460  13.524 23.048 0.340  0.920  -0.084 C5  A1BN9 4  
A1BN9 C6  C3  C 0 1 N N N N N N 11.372 15.110 23.230 2.020  1.377  1.636  C6  A1BN9 5  
A1BN9 C7  C4  C 0 1 N N N N N N 12.716 15.064 22.524 2.896  0.288  2.264  C7  A1BN9 6  
A1BN9 C8  C5  C 0 1 N N N N N N 12.569 15.544 21.084 4.079  -0.006 1.338  C8  A1BN9 7  
A1BN9 C10 C6  C 0 1 N N N N N N 11.400 15.154 18.887 4.726  -0.839 -0.907 C10 A1BN9 8  
A1BN9 C13 C7  C 0 1 Y N N N N N 7.240  11.017 26.472 -3.917 2.196  -0.950 C13 A1BN9 9  
A1BN9 C15 C8  C 0 1 Y N N N N N 8.579  9.664  24.986 -4.072 -0.132 -0.420 C15 A1BN9 10 
A1BN9 O1  O1  O 0 1 N N N N N N 10.912 16.255 18.619 5.861  -0.673 -0.512 O1  A1BN9 11 
A1BN9 N2  N3  N 0 1 N N N N N N 11.810 14.300 17.961 4.508  -1.309 -2.151 N2  A1BN9 12 
A1BN9 C9  C9  C 0 1 N N S N N N 11.544 14.689 20.326 3.560  -0.519 -0.008 C9  A1BN9 13 
A1BN9 C11 C10 C 0 1 N N N N N N 10.198 14.745 21.058 2.692  0.561  -0.661 C11 A1BN9 14 
A1BN9 O   O2  O 0 1 N N N N N N 8.593  12.950 22.400 0.036  0.569  -1.205 O   A1BN9 15 
A1BN9 C3  C11 C 0 1 Y N N N N N 8.864  12.096 25.030 -2.084 1.195  0.243  C3  A1BN9 16 
A1BN9 C12 C12 C 0 1 Y N N N N N 7.866  12.160 26.004 -2.665 2.276  -0.335 C12 A1BN9 17 
A1BN9 C14 C13 C 0 1 Y N N N N N 7.581  9.774  25.969 -4.615 1.034  -1.002 C14 A1BN9 18 
A1BN9 C2  C14 C 0 1 Y N N N N N 9.226  10.829 24.524 -2.754 -0.047 0.228  C2  A1BN9 19 
A1BN9 C1  C15 C 0 1 Y N N N N N 10.194 10.356 23.587 -2.470 -1.313 0.704  C1  A1BN9 20 
A1BN9 N   N4  N 0 1 Y N N N N N 10.055 9.026  23.567 -3.499 -2.112 0.390  N   A1BN9 21 
A1BN9 C   C16 C 0 1 N N N N N N 10.913 8.117  22.810 -3.588 -3.536 0.719  C   A1BN9 22 
A1BN9 H5  H1  H 0 1 N N N N N N 9.072  14.222 25.037 -0.688 0.667  1.768  H5  A1BN9 23 
A1BN9 H6  H2  H 0 1 N N N N N N 10.609 13.314 24.845 -0.573 2.352  1.208  H6  A1BN9 24 
A1BN9 H8  H3  H 0 1 N N N N N N 11.063 16.160 23.341 2.580  2.311  1.582  H8  A1BN9 25 
A1BN9 H7  H4  H 0 1 N N N N N N 11.476 14.652 24.225 1.125  1.520  2.242  H7  A1BN9 26 
A1BN9 H9  H5  H 0 1 N N N N N N 13.427 15.715 23.053 3.267  0.631  3.230  H9  A1BN9 27 
A1BN9 H10 H6  H 0 1 N N N N N N 13.093 14.031 22.526 2.307  -0.618 2.401  H10 A1BN9 28 
A1BN9 H11 H7  H 0 1 N N N N N N 12.234 16.592 21.086 4.653  0.907  1.181  H11 A1BN9 29 
A1BN9 H12 H8  H 0 1 N N N N N N 13.543 15.471 20.579 4.717  -0.763 1.793  H12 A1BN9 30 
A1BN9 H18 H9  H 0 1 N N N N N N 6.480  11.096 27.235 -4.340 3.083  -1.397 H18 A1BN9 31 
A1BN9 H14 H10 H 0 1 N N N N N N 11.731 14.536 16.993 5.259  -1.515 -2.730 H14 A1BN9 32 
A1BN9 H13 H11 H 0 1 N N N N N N 12.199 13.419 18.230 3.601  -1.441 -2.468 H13 A1BN9 33 
A1BN9 H   H12 H 0 1 N N N N N N 11.895 13.647 20.324 2.966  -1.418 0.151  H   A1BN9 34 
A1BN9 H15 H13 H 0 1 N N N N N N 9.797  15.767 20.988 2.240  0.166  -1.571 H15 A1BN9 35 
A1BN9 H16 H14 H 0 1 N N N N N N 9.501  14.044 20.576 3.307  1.428  -0.903 H16 A1BN9 36 
A1BN9 H17 H15 H 0 1 N N N N N N 7.576  13.122 26.401 -2.147 3.223  -0.319 H17 A1BN9 37 
A1BN9 H19 H16 H 0 1 N N N N N N 7.080  8.889  26.332 -5.581 1.002  -1.484 H19 A1BN9 38 
A1BN9 H4  H17 H 0 1 N N N N N N 10.892 10.948 23.014 -1.576 -1.607 1.235  H4  A1BN9 39 
A1BN9 H2  H18 H 0 1 N N N N N N 10.625 7.077  23.023 -4.064 -3.656 1.692  H2  A1BN9 40 
A1BN9 H1  H19 H 0 1 N N N N N N 10.799 8.316  21.734 -4.180 -4.048 -0.040 H1  A1BN9 41 
A1BN9 H3  H20 H 0 1 N N N N N N 11.962 8.274  23.103 -2.587 -3.966 0.748  H3  A1BN9 42 
# 
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 
A1BN9 C   N   SING N N 1  
A1BN9 N   C1  SING Y N 2  
A1BN9 C1  C2  DOUB Y N 3  
A1BN9 C2  C3  SING Y N 4  
A1BN9 C3  C4  SING N N 5  
A1BN9 C4  C5  SING N N 6  
A1BN9 O   C5  DOUB N N 7  
A1BN9 C5  N1  SING N N 8  
A1BN9 N1  C6  SING N N 9  
A1BN9 C6  C7  SING N N 10 
A1BN9 C7  C8  SING N N 11 
A1BN9 C8  C9  SING N N 12 
A1BN9 C9  C10 SING N N 13 
A1BN9 N2  C10 SING N N 14 
A1BN9 C10 O1  DOUB N N 15 
A1BN9 C11 C9  SING N N 16 
A1BN9 N1  C11 SING N N 17 
A1BN9 C12 C3  DOUB Y N 18 
A1BN9 C13 C12 SING Y N 19 
A1BN9 C14 C13 DOUB Y N 20 
A1BN9 C15 C14 SING Y N 21 
A1BN9 C2  C15 SING Y N 22 
A1BN9 N3  C15 DOUB Y N 23 
A1BN9 N   N3  SING Y N 24 
A1BN9 C4  H5  SING N N 25 
A1BN9 C4  H6  SING N N 26 
A1BN9 C6  H8  SING N N 27 
A1BN9 C6  H7  SING N N 28 
A1BN9 C7  H9  SING N N 29 
A1BN9 C7  H10 SING N N 30 
A1BN9 C8  H11 SING N N 31 
A1BN9 C8  H12 SING N N 32 
A1BN9 C13 H18 SING N N 33 
A1BN9 N2  H14 SING N N 34 
A1BN9 N2  H13 SING N N 35 
A1BN9 C9  H   SING N N 36 
A1BN9 C11 H15 SING N N 37 
A1BN9 C11 H16 SING N N 38 
A1BN9 C12 H17 SING N N 39 
A1BN9 C14 H19 SING N N 40 
A1BN9 C1  H4  SING N N 41 
A1BN9 C   H2  SING N N 42 
A1BN9 C   H1  SING N N 43 
A1BN9 C   H3  SING N N 44 
# 
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 
A1BN9 SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Cc1cccc2nn(C)cc12"                                                                                                   
A1BN9 InChI            InChI                1.06    "InChI=1S/C16H20N4O2/c1-19-10-13-11(4-2-6-14(13)18-19)8-15(21)20-7-3-5-12(9-20)16(17)22/h2,4,6,10,12H,3,5,7-9H2,1H3,(H2,17,22)/t12-/m0/s1" 
A1BN9 InChIKey         InChI                1.06    GWEIDNCYZCGNCA-LBPRGKRZSA-N                                                                                                                
A1BN9 SMILES_CANONICAL CACTVS               3.385   "Cn1cc2c(CC(=O)N3CCC[C@@H](C3)C(N)=O)cccc2n1"                                                                                              
A1BN9 SMILES           CACTVS               3.385   "Cn1cc2c(CC(=O)N3CCC[CH](C3)C(N)=O)cccc2n1"                                                                                                
A1BN9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc2c(cccc2n1)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                              
A1BN9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc2c(cccc2n1)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 
A1BN9 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methyl-2H-indazol-4-yl)acetyl]piperidine-3-carboxamide"    
A1BN9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methylindazol-4-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 
A1BN9 "Create component" 2025-01-10 RCSB 
A1BN9 "Initial release"  2025-02-26 RCSB 
# 
