data_A1B2D
# 
_chem_comp.id                                    A1B2D 
_chem_comp.name                                  "(3S)-1-[(4R)-2-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H22 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                        290.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2D 
_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        7I40 
_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 
A1B2D N1  N1  N 0 1 Y N N N N N 9.466  8.389  24.342 -4.469 0.808  0.050  N1  A1B2D 1  
A1B2D N3  N2  N 0 1 N N N N N N 11.885 13.701 18.125 5.673  1.304  -0.345 N3  A1B2D 2  
A1B2D C4  C1  C 0 1 N N N N N N 7.912  9.710  25.751 -4.108 -1.631 0.619  C4  A1B2D 3  
A1B2D C5  C2  C 0 1 N N N N N N 7.720  11.176 26.132 -2.996 -2.602 0.205  C5  A1B2D 4  
A1B2D C6  C3  C 0 1 N N N N N N 7.739  12.070 24.893 -1.641 -2.068 0.675  C6  A1B2D 5  
A1B2D C7  C4  C 0 1 N N S N N N 9.122  12.044 24.204 -1.242 -0.853 -0.171 C7  A1B2D 6  
A1B2D C8  C5  C 0 1 N N N N N N 9.046  12.701 22.835 -0.037 -0.182 0.438  C8  A1B2D 7  
A1B2D C10 C6  C 0 1 N N N N N N 12.431 13.774 22.653 2.408  -1.248 -1.875 C10 A1B2D 8  
A1B2D C13 C7  C 0 1 N N N N N N 11.301 14.500 18.995 4.646  0.862  0.407  C13 A1B2D 9  
A1B2D O1  O1  O 0 1 N N N N N N 10.856 15.611 18.689 4.743  0.845  1.616  O1  A1B2D 10 
A1B2D C12 C8  C 0 1 N N S N N N 11.220 13.981 20.422 3.377  0.390  -0.254 C12 A1B2D 11 
A1B2D C11 C9  C 0 1 N N N N N N 12.456 14.382 21.244 3.690  -0.789 -1.178 C11 A1B2D 12 
A1B2D C9  C10 C 0 1 N N N N N N 11.101 14.051 23.350 1.398  -1.714 -0.822 C9  A1B2D 13 
A1B2D C14 C11 C 0 1 N N N N N N 9.950  14.327 21.211 2.378  -0.058 0.818  C14 A1B2D 14 
A1B2D N2  N3  N 0 1 N N N N N N 9.966  13.639 22.507 1.201  -0.635 0.155  N2  A1B2D 15 
A1B2D O   O2  O 0 1 N N N N N N 8.206  12.320 22.040 -0.181 0.764  1.182  O   A1B2D 16 
A1B2D C2  C12 C 0 1 Y N N N N N 9.545  10.608 23.962 -2.404 0.110  -0.191 C2  A1B2D 17 
A1B2D C1  C13 C 0 1 Y N N N N N 10.421 10.008 23.110 -2.405 1.410  -0.539 C1  A1B2D 18 
A1B2D C3  C14 C 0 1 Y N N N N N 8.977  9.540  24.709 -3.714 -0.244 0.174  C3  A1B2D 19 
A1B2D N   N4  N 0 1 Y N N N N N 10.344 8.694  23.358 -3.669 1.870  -0.400 N   A1B2D 20 
A1B2D C   C15 C 0 1 N N N N N N 11.048 7.620  22.672 -4.123 3.236  -0.671 C   A1B2D 21 
A1B2D H19 H1  H 0 1 N N N N N N 11.983 13.986 17.171 6.490  1.608  0.081  H19 A1B2D 22 
A1B2D H18 H2  H 0 1 N N N N N N 12.230 12.810 18.418 5.596  1.319  -1.312 H18 A1B2D 23 
A1B2D H7  H3  H 0 1 N N N N N N 6.963  9.317  25.357 -5.044 -1.919 0.141  H7  A1B2D 24 
A1B2D H6  H4  H 0 1 N N N N N N 8.199  9.143  26.649 -4.227 -1.649 1.703  H6  A1B2D 25 
A1B2D H9  H5  H 0 1 N N N N N N 6.753  11.291 26.644 -3.178 -3.577 0.658  H9  A1B2D 26 
A1B2D H8  H6  H 0 1 N N N N N N 8.532  11.481 26.809 -2.988 -2.703 -0.880 H8  A1B2D 27 
A1B2D H11 H7  H 0 1 N N N N N N 6.978  11.715 24.183 -1.711 -1.773 1.722  H11 A1B2D 28 
A1B2D H10 H8  H 0 1 N N N N N N 7.507  13.103 25.193 -0.887 -2.847 0.568  H10 A1B2D 29 
A1B2D H   H9  H 0 1 N N N N N N 9.863  12.559 24.833 -1.010 -1.172 -1.187 H   A1B2D 30 
A1B2D H14 H10 H 0 1 N N N N N N 13.246 14.213 23.248 1.985  -0.419 -2.442 H14 A1B2D 31 
A1B2D H15 H11 H 0 1 N N N N N N 12.577 12.686 22.577 2.636  -2.072 -2.551 H15 A1B2D 32 
A1B2D H1  H12 H 0 1 N N N N N N 11.245 12.884 20.352 2.945  1.204  -0.836 H1  A1B2D 33 
A1B2D H16 H13 H 0 1 N N N N N N 12.485 15.478 21.331 4.099  -1.611 -0.592 H16 A1B2D 34 
A1B2D H17 H14 H 0 1 N N N N N N 13.359 14.032 20.722 4.419  -0.479 -1.927 H17 A1B2D 35 
A1B2D H12 H15 H 0 1 N N N N N N 11.022 15.128 23.558 0.449  -1.949 -1.304 H12 A1B2D 36 
A1B2D H13 H16 H 0 1 N N N N N N 11.068 13.491 24.296 1.780  -2.602 -0.317 H13 A1B2D 37 
A1B2D H20 H17 H 0 1 N N N N N N 9.907  15.414 21.375 2.842  -0.808 1.458  H20 A1B2D 38 
A1B2D H21 H18 H 0 1 N N N N N N 9.066  14.007 20.639 2.078  0.800  1.419  H21 A1B2D 39 
A1B2D H5  H19 H 0 1 N N N N N N 11.052 10.494 22.380 -1.551 1.982  -0.869 H5  A1B2D 40 
A1B2D H3  H20 H 0 1 N N N N N N 10.736 6.651  23.089 -4.437 3.314  -1.712 H3  A1B2D 41 
A1B2D H2  H21 H 0 1 N N N N N N 10.808 7.651  21.599 -4.962 3.476  -0.019 H2  A1B2D 42 
A1B2D H4  H22 H 0 1 N N N N N N 12.132 7.746  22.809 -3.306 3.934  -0.485 H4  A1B2D 43 
# 
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 
A1B2D C   N   SING N N 1  
A1B2D N   C1  SING Y N 2  
A1B2D C1  C2  DOUB Y N 3  
A1B2D C2  C3  SING Y N 4  
A1B2D N1  C3  DOUB Y N 5  
A1B2D N   N1  SING Y N 6  
A1B2D C3  C4  SING N N 7  
A1B2D C4  C5  SING N N 8  
A1B2D C5  C6  SING N N 9  
A1B2D C6  C7  SING N N 10 
A1B2D C2  C7  SING N N 11 
A1B2D C7  C8  SING N N 12 
A1B2D O   C8  DOUB N N 13 
A1B2D C8  N2  SING N N 14 
A1B2D N2  C9  SING N N 15 
A1B2D C9  C10 SING N N 16 
A1B2D C10 C11 SING N N 17 
A1B2D C11 C12 SING N N 18 
A1B2D C12 C13 SING N N 19 
A1B2D N3  C13 SING N N 20 
A1B2D C13 O1  DOUB N N 21 
A1B2D C14 C12 SING N N 22 
A1B2D N2  C14 SING N N 23 
A1B2D N3  H19 SING N N 24 
A1B2D N3  H18 SING N N 25 
A1B2D C4  H7  SING N N 26 
A1B2D C4  H6  SING N N 27 
A1B2D C5  H9  SING N N 28 
A1B2D C5  H8  SING N N 29 
A1B2D C6  H11 SING N N 30 
A1B2D C6  H10 SING N N 31 
A1B2D C7  H   SING N N 32 
A1B2D C10 H14 SING N N 33 
A1B2D C10 H15 SING N N 34 
A1B2D C12 H1  SING N N 35 
A1B2D C11 H16 SING N N 36 
A1B2D C11 H17 SING N N 37 
A1B2D C9  H12 SING N N 38 
A1B2D C9  H13 SING N N 39 
A1B2D C14 H20 SING N N 40 
A1B2D C14 H21 SING N N 41 
A1B2D C1  H5  SING N N 42 
A1B2D C   H3  SING N N 43 
A1B2D C   H2  SING N N 44 
A1B2D C   H4  SING N N 45 
# 
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 
A1B2D SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)C1CCCc2nn(C)cc12"                                                                                          
A1B2D InChI            InChI                1.06    "InChI=1S/C15H22N4O2/c1-18-9-12-11(5-2-6-13(12)17-18)15(21)19-7-3-4-10(8-19)14(16)20/h9-11H,2-8H2,1H3,(H2,16,20)/t10-,11+/m0/s1" 
A1B2D InChIKey         InChI                1.06    BUOYLGKYMMYMLX-WDEREUQCSA-N                                                                                                      
A1B2D SMILES_CANONICAL CACTVS               3.385   "Cn1cc2[C@H](CCCc2n1)C(=O)N3CCC[C@@H](C3)C(N)=O"                                                                                 
A1B2D SMILES           CACTVS               3.385   "Cn1cc2[CH](CCCc2n1)C(=O)N3CCC[CH](C3)C(N)=O"                                                                                    
A1B2D SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc2c(n1)CCC[C@@H]2C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                
A1B2D SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc2c(n1)CCCC2C(=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 
A1B2D "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4R)-2-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonyl]piperidine-3-carboxamide"      
A1B2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(4~{S})-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]carbonyl]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 
A1B2D "Create component" 2025-03-21 RCSB 
A1B2D "Initial release"  2025-04-02 RCSB 
# 
