data_A1B3Y
# 
_chem_comp.id                                    A1B3Y 
_chem_comp.name                                  "(3S)-1-[(1-methyl-1H-indazol-6-yl)methyl]-6-oxopiperidine-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                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                     A1B3Y 
_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        7I5I 
_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 
A1B3Y N1  N1  N 0 1 Y N N N N N 9.297  9.062  23.898 -4.658 1.264  -0.802 N1  A1B3Y 1  
A1B3Y N3  N2  N 0 1 N N N N N N 12.114 14.547 17.633 4.317  2.401  -1.199 N3  A1B3Y 2  
A1B3Y C4  C1  C 0 1 Y N N N N N 8.770  13.579 24.628 -1.626 -2.046 0.047  C4  A1B3Y 3  
A1B3Y C5  C2  C 0 1 Y N N N N N 9.832  13.649 23.718 -1.054 -1.043 0.819  C5  A1B3Y 4  
A1B3Y C6  C3  C 0 1 N N N N N N 10.445 14.996 23.414 0.212  -1.325 1.586  C6  A1B3Y 5  
A1B3Y C7  C4  C 0 1 N N N N N N 11.067 15.136 21.058 1.908  0.346  0.809  C7  A1B3Y 6  
A1B3Y C8  C5  C 0 1 N N S N N N 12.187 14.952 20.017 2.767  0.636  -0.423 C8  A1B3Y 7  
A1B3Y C10 C6  C 0 1 N N N N N N 13.452 15.667 20.505 3.783  -0.500 -0.591 C10 A1B3Y 8  
A1B3Y C13 C7  C 0 1 Y N N N N N 10.337 12.464 23.172 -1.624 0.196  0.891  C13 A1B3Y 9  
A1B3Y O1  O1  O 0 1 N N N N N N 13.105 14.934 24.076 1.365  -3.077 0.043  O1  A1B3Y 10 
A1B3Y C12 C8  C 0 1 N N N N N N 12.820 14.965 22.883 1.870  -1.977 -0.020 C12 A1B3Y 11 
A1B3Y C11 C9  C 0 1 N N N N N N 13.914 15.125 21.863 3.023  -1.777 -0.962 C11 A1B3Y 12 
A1B3Y C9  C10 C 0 1 N N N N N N 11.808 15.393 18.612 3.496  1.942  -0.234 C9  A1B3Y 13 
A1B3Y O   O2  O 0 1 N N N N N N 11.206 16.457 18.415 3.344  2.579  0.786  O   A1B3Y 14 
A1B3Y N2  N3  N 0 1 N N N N N N 11.537 14.975 22.443 1.372  -1.008 0.749  N2  A1B3Y 15 
A1B3Y C3  C11 C 0 1 Y N N N N N 8.220  12.366 24.997 -2.772 -1.814 -0.657 C3  A1B3Y 16 
A1B3Y C14 C12 C 0 1 Y N N N N N 9.788  11.239 23.553 -2.794 0.463  0.184  C14 A1B3Y 17 
A1B3Y N   N4  N 0 1 Y N N N N N 10.101 9.948  23.237 -3.591 1.570  0.049  N   A1B3Y 18 
A1B3Y C   C13 C 0 1 N N N N N N 11.177 9.447  22.392 -3.362 2.865  0.694  C   A1B3Y 19 
A1B3Y C2  C14 C 0 1 Y N N N N N 8.724  11.176 24.467 -3.376 -0.553 -0.599 C2  A1B3Y 20 
A1B3Y C1  C15 C 0 1 Y N N N N N 8.479  9.786  24.632 -4.569 0.029  -1.205 C1  A1B3Y 21 
A1B3Y H12 H1  H 0 1 N N N N N N 11.857 14.759 16.690 4.439  1.890  -2.015 H12 A1B3Y 22 
A1B3Y H11 H2  H 0 1 N N N N N N 12.602 13.699 17.839 4.787  3.241  -1.078 H11 A1B3Y 23 
A1B3Y H6  H3  H 0 1 N N N N N N 8.373  14.491 25.050 -1.159 -3.019 0.003  H6  A1B3Y 24 
A1B3Y H8  H4  H 0 1 N N N N N N 9.653  15.650 23.022 0.236  -0.711 2.487  H8  A1B3Y 25 
A1B3Y H7  H5  H 0 1 N N N N N N 10.833 15.414 24.355 0.242  -2.378 1.864  H7  A1B3Y 26 
A1B3Y H10 H6  H 0 1 N N N N N N 10.283 14.389 20.865 2.517  0.453  1.706  H10 A1B3Y 27 
A1B3Y H9  H7  H 0 1 N N N N N N 10.647 16.146 20.946 1.082  1.056  0.847  H9  A1B3Y 28 
A1B3Y H   H8  H 0 1 N N N N N N 12.416 13.877 19.974 2.132  0.694  -1.307 H   A1B3Y 29 
A1B3Y H14 H9  H 0 1 N N N N N N 14.255 15.517 19.768 4.486  -0.249 -1.385 H14 A1B3Y 30 
A1B3Y H13 H10 H 0 1 N N N N N N 13.240 16.742 20.602 4.322  -0.652 0.343  H13 A1B3Y 31 
A1B3Y H17 H11 H 0 1 N N N N N N 11.148 12.497 22.459 -1.169 0.967  1.495  H17 A1B3Y 32 
A1B3Y H16 H12 H 0 1 N N N N N N 14.376 14.140 21.699 2.648  -1.691 -1.982 H16 A1B3Y 33 
A1B3Y H15 H13 H 0 1 N N N N N N 14.664 15.819 22.271 3.697  -2.631 -0.896 H15 A1B3Y 34 
A1B3Y H5  H14 H 0 1 N N N N N N 7.398  12.338 25.697 -3.211 -2.599 -1.255 H5  A1B3Y 35 
A1B3Y H2  H15 H 0 1 N N N N N N 11.180 8.347  22.415 -3.862 2.883  1.662  H2  A1B3Y 36 
A1B3Y H3  H16 H 0 1 N N N N N N 11.022 9.791  21.359 -2.292 3.016  0.835  H3  A1B3Y 37 
A1B3Y H1  H17 H 0 1 N N N N N N 12.141 9.824  22.764 -3.761 3.660  0.063  H1  A1B3Y 38 
A1B3Y H4  H18 H 0 1 N N N N N N 7.717  9.375  25.278 -5.257 -0.475 -1.868 H4  A1B3Y 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 
A1B3Y C   N   SING N N 1  
A1B3Y N   N1  SING Y N 2  
A1B3Y N1  C1  DOUB Y N 3  
A1B3Y C1  C2  SING Y N 4  
A1B3Y C2  C3  DOUB Y N 5  
A1B3Y C3  C4  SING Y N 6  
A1B3Y C4  C5  DOUB Y N 7  
A1B3Y C5  C6  SING N N 8  
A1B3Y C6  N2  SING N N 9  
A1B3Y N2  C7  SING N N 10 
A1B3Y C7  C8  SING N N 11 
A1B3Y C9  C8  SING N N 12 
A1B3Y N3  C9  SING N N 13 
A1B3Y O   C9  DOUB N N 14 
A1B3Y C8  C10 SING N N 15 
A1B3Y C10 C11 SING N N 16 
A1B3Y C11 C12 SING N N 17 
A1B3Y N2  C12 SING N N 18 
A1B3Y C12 O1  DOUB N N 19 
A1B3Y C13 C5  SING Y N 20 
A1B3Y C14 C13 DOUB Y N 21 
A1B3Y C2  C14 SING Y N 22 
A1B3Y N   C14 SING Y N 23 
A1B3Y N3  H12 SING N N 24 
A1B3Y N3  H11 SING N N 25 
A1B3Y C4  H6  SING N N 26 
A1B3Y C6  H8  SING N N 27 
A1B3Y C6  H7  SING N N 28 
A1B3Y C7  H10 SING N N 29 
A1B3Y C7  H9  SING N N 30 
A1B3Y C8  H   SING N N 31 
A1B3Y C10 H14 SING N N 32 
A1B3Y C10 H13 SING N N 33 
A1B3Y C13 H17 SING N N 34 
A1B3Y C11 H16 SING N N 35 
A1B3Y C11 H15 SING N N 36 
A1B3Y C3  H5  SING N N 37 
A1B3Y C   H2  SING N N 38 
A1B3Y C   H3  SING N N 39 
A1B3Y C   H1  SING N N 40 
A1B3Y C1  H4  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 
A1B3Y SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)Cc1ccc2cnn(C)c2c1"                                                                                                
A1B3Y InChI            InChI                1.06    "InChI=1S/C15H18N4O2/c1-18-13-6-10(2-3-11(13)7-17-18)8-19-9-12(15(16)21)4-5-14(19)20/h2-3,6-7,12H,4-5,8-9H2,1H3,(H2,16,21)/t12-/m0/s1" 
A1B3Y InChIKey         InChI                1.06    ICAOAIIRHBCCAZ-LBPRGKRZSA-N                                                                                                            
A1B3Y SMILES_CANONICAL CACTVS               3.385   "Cn1ncc2ccc(CN3C[C@H](CCC3=O)C(N)=O)cc12"                                                                                              
A1B3Y SMILES           CACTVS               3.385   "Cn1ncc2ccc(CN3C[CH](CCC3=O)C(N)=O)cc12"                                                                                               
A1B3Y SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2cc(ccc2cn1)CN3C[C@H](CCC3=O)C(=O)N"                                                                                              
A1B3Y SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2cc(ccc2cn1)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 
A1B3Y "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1-methyl-1H-indazol-6-yl)methyl]-6-oxopiperidine-3-carboxamide"           
A1B3Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(1-methylindazol-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 
A1B3Y "Create component" 2025-03-21 RCSB 
A1B3Y "Initial release"  2025-04-02 RCSB 
# 
