data_A1B43
# 
_chem_comp.id                                    A1B43 
_chem_comp.name                                  "(1S,4S,6R)-2-[(1-methyl-1H-pyrazol-4-yl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 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                     2025-03-24 
_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                        262.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B43 
_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        7I6N 
_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 
A1B43 N1  N1  N 0 1 N N N N N N 10.221 13.242 22.248 0.806  0.742  0.029  N1  A1B43 1  
A1B43 N3  N2  N 0 1 Y N N N N N 9.332  8.295  24.351 -4.638 -0.626 1.027  N3  A1B43 2  
A1B43 C4  C1  C 0 1 N N N N N N 9.135  12.549 22.671 -0.531 0.608  0.139  C4  A1B43 3  
A1B43 C5  C2  C 0 1 N N N N N N 10.148 13.905 20.940 1.614  -0.409 -0.349 C5  A1B43 4  
A1B43 C6  C3  C 0 1 N N S N N N 11.520 13.987 20.280 2.926  -0.447 0.409  C6  A1B43 5  
A1B43 C7  C4  C 0 1 N N N N N N 11.364 14.479 18.851 3.733  -1.623 -0.079 C7  A1B43 6  
A1B43 C8  C5  C 0 1 N N N N N N 12.464 14.837 21.145 3.749  0.811  0.240  C8  A1B43 7  
A1B43 C10 C6  C 0 1 N N N N N N 11.793 14.706 23.688 2.280  2.691  -0.794 C10 A1B43 8  
A1B43 O1  O1  O 0 1 N N N N N N 10.959 15.627 18.609 4.825  -1.444 -0.576 O1  A1B43 9  
A1B43 N2  N3  N 0 1 N N N N N N 11.679 13.600 17.903 3.242  -2.872 0.037  N2  A1B43 10 
A1B43 C9  C7  C 0 1 N N S N N N 12.612 14.204 22.536 2.937  2.081  0.453  C9  A1B43 11 
A1B43 C11 C8  C 0 1 N N R N N N 11.464 13.393 23.045 1.420  2.041  0.284  C11 A1B43 12 
A1B43 O   O2  O 0 1 N N N N N N 8.168  12.357 21.938 -1.213 1.560  0.452  O   A1B43 13 
A1B43 C3  C9  C 0 1 N N N N N N 9.145  12.005 24.082 -1.178 -0.727 -0.128 C3  A1B43 14 
A1B43 C2  C10 C 0 1 Y N N N N N 9.422  10.526 24.027 -2.668 -0.609 0.062  C2  A1B43 15 
A1B43 C1  C11 C 0 1 Y N N N N N 10.280 9.905  23.124 -3.569 -0.281 -0.893 C1  A1B43 16 
A1B43 C12 C12 C 0 1 Y N N N N N 8.877  9.472  24.753 -3.365 -0.821 1.257  C12 A1B43 17 
A1B43 N   N4  N 0 1 Y N N N N N 10.188 8.588  23.345 -4.793 -0.285 -0.322 N   A1B43 18 
A1B43 C   C13 C 0 1 N N N N N N 10.850 7.514  22.615 -6.058 0.016  -0.996 C   A1B43 19 
A1B43 H10 H1  H 0 1 N N N N N N 9.470  13.335 20.287 1.054  -1.321 -0.137 H10 A1B43 20 
A1B43 H9  H2  H 0 1 N N N N N N 9.755  14.923 21.076 1.822  -0.362 -1.418 H9  A1B43 21 
A1B43 H   H3  H 0 1 N N N N N N 11.933 12.968 20.241 2.714  -0.585 1.469  H   A1B43 22 
A1B43 H14 H4  H 0 1 N N N N N N 13.451 14.891 20.662 4.570  0.794  0.957  H14 A1B43 23 
A1B43 H13 H5  H 0 1 N N N N N N 12.050 15.851 21.248 4.164  0.827  -0.768 H13 A1B43 24 
A1B43 H15 H6  H 0 1 N N N N N N 12.223 14.731 24.700 2.255  3.778  -0.869 H15 A1B43 25 
A1B43 H16 H7  H 0 1 N N N N N N 11.123 15.568 23.553 2.395  2.156  -1.737 H16 A1B43 26 
A1B43 H12 H8  H 0 1 N N N N N N 11.594 13.852 16.939 2.368  -3.015 0.434  H12 A1B43 27 
A1B43 H11 H9  H 0 1 N N N N N N 12.001 12.687 18.154 3.761  -3.629 -0.277 H11 A1B43 28 
A1B43 H1  H10 H 0 1 N N N N N N 13.617 13.832 22.782 3.333  2.771  1.199  H1  A1B43 29 
A1B43 H2  H11 H 0 1 N N N N N N 11.749 12.508 23.633 0.845  2.708  0.926  H2  A1B43 30 
A1B43 H8  H12 H 0 1 N N N N N N 8.167  12.181 24.554 -0.966 -1.036 -1.152 H8  A1B43 31 
A1B43 H7  H13 H 0 1 N N N N N N 9.930  12.507 24.667 -0.781 -1.469 0.565  H7  A1B43 32 
A1B43 H6  H14 H 0 1 N N N N N N 10.901 10.392 22.387 -3.349 -0.056 -1.926 H6  A1B43 33 
A1B43 H17 H15 H 0 1 N N N N N N 8.164  9.599  25.554 -2.927 -1.096 2.205  H17 A1B43 34 
A1B43 H4  H16 H 0 1 N N N N N N 10.531 6.543  23.021 -6.481 -0.903 -1.402 H4  A1B43 35 
A1B43 H3  H17 H 0 1 N N N N N N 10.579 7.573  21.551 -6.756 0.452  -0.281 H3  A1B43 36 
A1B43 H5  H18 H 0 1 N N N N N N 11.940 7.616  22.722 -5.880 0.723  -1.806 H5  A1B43 37 
# 
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 
A1B43 C   N   SING N N 1  
A1B43 N   C1  SING Y N 2  
A1B43 C1  C2  DOUB Y N 3  
A1B43 C2  C3  SING N N 4  
A1B43 C3  C4  SING N N 5  
A1B43 O   C4  DOUB N N 6  
A1B43 C4  N1  SING N N 7  
A1B43 N1  C5  SING N N 8  
A1B43 C5  C6  SING N N 9  
A1B43 C6  C7  SING N N 10 
A1B43 N2  C7  SING N N 11 
A1B43 C7  O1  DOUB N N 12 
A1B43 C8  C6  SING N N 13 
A1B43 C9  C8  SING N N 14 
A1B43 C9  C10 SING N N 15 
A1B43 C10 C11 SING N N 16 
A1B43 C11 C9  SING N N 17 
A1B43 N1  C11 SING N N 18 
A1B43 C12 C2  SING Y N 19 
A1B43 N3  C12 DOUB Y N 20 
A1B43 N   N3  SING Y N 21 
A1B43 C5  H10 SING N N 22 
A1B43 C5  H9  SING N N 23 
A1B43 C6  H   SING N N 24 
A1B43 C8  H14 SING N N 25 
A1B43 C8  H13 SING N N 26 
A1B43 C10 H15 SING N N 27 
A1B43 C10 H16 SING N N 28 
A1B43 N2  H12 SING N N 29 
A1B43 N2  H11 SING N N 30 
A1B43 C9  H1  SING N N 31 
A1B43 C11 H2  SING N N 32 
A1B43 C3  H8  SING N N 33 
A1B43 C3  H7  SING N N 34 
A1B43 C1  H6  SING N N 35 
A1B43 C12 H17 SING N N 36 
A1B43 C   H4  SING N N 37 
A1B43 C   H3  SING N N 38 
A1B43 C   H5  SING N N 39 
# 
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 
A1B43 SMILES           ACDLabs              14.52   "O=C(Cc1cn(C)nc1)N1CC(CC2CC21)C(N)=O"                                                                                              
A1B43 InChI            InChI                1.06    "InChI=1S/C13H18N4O2/c1-16-6-8(5-15-16)2-12(18)17-7-10(13(14)19)3-9-4-11(9)17/h5-6,9-11H,2-4,7H2,1H3,(H2,14,19)/t9?,10-,11+/m0/s1" 
A1B43 InChIKey         InChI                1.06    RWVQDFULFQCOIU-QXXIUIOUSA-N                                                                                                        
A1B43 SMILES_CANONICAL CACTVS               3.385   "Cn1cc(CC(=O)N2C[C@H](C[C@H]3C[C@@H]23)C(N)=O)cn1"                                                                                 
A1B43 SMILES           CACTVS               3.385   "Cn1cc(CC(=O)N2C[CH](C[CH]3C[CH]23)C(N)=O)cn1"                                                                                     
A1B43 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)CC(=O)N2C[C@H](C[C@@H]3[C@H]2C3)C(=O)N"                                                                                 
A1B43 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)CC(=O)N2CC(CC3C2C3)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 
A1B43 "SYSTEMATIC NAME" ACDLabs              14.52   "(1S,4S,6R)-2-[(1-methyl-1H-pyrazol-4-yl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide"          
A1B43 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},4~{S},6~{S})-2-[2-(1-methylpyrazol-4-yl)ethanoyl]-2-azabicyclo[4.1.0]heptane-4-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 
A1B43 "Create component" 2025-03-24 RCSB 
A1B43 "Initial release"  2025-04-02 RCSB 
# 
