data_A1BTK
# 
_chem_comp.id                                    A1BTK 
_chem_comp.name                                  "(3R)-3-{3-[(1,5-dimethyl-1H-indazol-4-yl)amino]-1H-pyrazol-1-yl}pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        310.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTK 
_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        7HV2 
_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 
A1BTK N1  N1  N 0 1 Y N N N N N 7.525  13.048 26.111 -3.860 -1.976 -0.110 N1  A1BTK 1  
A1BTK N3  N2  N 0 1 Y N N N N N 12.875 14.787 24.064 2.455  0.360  0.234  N3  A1BTK 2  
A1BTK C4  C1  C 0 1 Y N N N N N 8.039  12.057 25.338 -3.720 -0.615 -0.206 C4  A1BTK 3  
A1BTK C5  C2  C 0 1 Y N N N N N 9.044  12.648 24.549 -2.491 -0.295 0.399  C5  A1BTK 4  
A1BTK C6  C3  C 0 1 Y N N N N N 9.057  14.009 24.954 -1.924 -1.510 0.849  C6  A1BTK 5  
A1BTK C7  C4  C 0 1 N N N N N N 6.407  12.969 27.040 -4.990 -2.762 -0.612 C7  A1BTK 6  
A1BTK C8  C5  C 0 1 Y N N N N N 9.764  11.820 23.668 -2.073 1.048  0.451  C8  A1BTK 7  
A1BTK C10 C6  C 0 1 Y N N N N N 11.946 14.484 22.082 0.438  -0.198 -0.390 C10 A1BTK 8  
A1BTK C13 C7  C 0 1 N N N N N N 12.931 15.537 26.476 4.413  -0.654 1.356  C13 A1BTK 9  
A1BTK C15 C8  C 0 1 N N N N N N 14.690 14.184 25.554 4.564  0.017  -0.958 C15 A1BTK 10 
A1BTK O   O1  O 0 1 N N N N N N 15.249 13.402 24.782 4.222  0.416  -2.051 O   A1BTK 11 
A1BTK N4  N3  N 0 1 N N N N N N 14.863 14.238 26.880 5.576  -0.840 -0.733 N4  A1BTK 12 
A1BTK C14 C9  C 0 1 N N N N N N 13.929 15.125 27.582 5.735  -1.112 0.700  C14 A1BTK 13 
A1BTK C12 C10 C 0 1 N N S N N N 13.697 15.270 25.176 3.915  0.410  0.351  C12 A1BTK 14 
A1BTK C11 C11 C 0 1 Y N N N N N 12.793 15.295 22.804 1.752  -0.460 -0.575 C11 A1BTK 15 
A1BTK N5  N4  N 0 1 Y N N N N N 12.110 13.649 24.221 1.545  1.152  0.946  N5  A1BTK 16 
A1BTK C9  C12 C 0 1 Y N N N N N 11.556 13.468 23.023 0.332  0.820  0.572  C9  A1BTK 17 
A1BTK N2  N5  N 0 1 N N N N N N 10.709 12.409 22.745 -0.858 1.382  1.047  N2  A1BTK 18 
A1BTK C1  C13 C 0 1 Y N N N N N 9.518  10.440 23.622 -2.875 2.033  -0.094 C1  A1BTK 19 
A1BTK C   C14 C 0 1 N N N N N N 10.343 9.517  22.764 -2.432 3.472  -0.041 C   A1BTK 20 
A1BTK N   N6  N 0 1 Y N N N N N 8.154  14.238 25.886 -2.732 -2.484 0.546  N   A1BTK 21 
A1BTK C3  C15 C 0 1 Y N N N N N 7.760  10.699 25.290 -4.509 0.397  -0.747 C3  A1BTK 22 
A1BTK C2  C16 C 0 1 Y N N N N N 8.502  9.916  24.422 -4.086 1.706  -0.689 C2  A1BTK 23 
A1BTK H6  H1  H 0 1 N N N N N N 9.721  14.759 24.550 -0.977 -1.613 1.358  H6  A1BTK 24 
A1BTK H9  H2  H 0 1 N N N N N N 6.211  13.965 27.465 -5.747 -2.849 0.168  H9  A1BTK 25 
A1BTK H8  H3  H 0 1 N N N N N N 5.512  12.616 26.507 -5.419 -2.266 -1.482 H8  A1BTK 26 
A1BTK H7  H4  H 0 1 N N N N N N 6.653  12.267 27.850 -4.644 -3.757 -0.894 H7  A1BTK 27 
A1BTK H11 H5  H 0 1 N N N N N N 11.645 14.587 21.050 -0.384 -0.687 -0.891 H11 A1BTK 28 
A1BTK H13 H6  H 0 1 N N N N N N 12.666 16.601 26.563 3.707  -1.481 1.431  H13 A1BTK 29 
A1BTK H14 H7  H 0 1 N N N N N N 12.017 14.926 26.525 4.597  -0.211 2.335  H14 A1BTK 30 
A1BTK H17 H8  H 0 1 N N N N N N 15.572 13.716 27.354 6.129  -1.227 -1.429 H17 A1BTK 31 
A1BTK H15 H9  H 0 1 N N N N N N 14.451 16.004 27.989 6.573  -0.543 1.102  H15 A1BTK 32 
A1BTK H16 H10 H 0 1 N N N N N N 13.417 14.592 28.397 5.888  -2.178 0.867  H16 A1BTK 33 
A1BTK H   H11 H 0 1 N N N N N N 14.241 16.179 24.881 4.239  1.405  0.656  H   A1BTK 34 
A1BTK H12 H12 H 0 1 N N N N N N 13.300 16.175 22.437 2.165  -1.195 -1.250 H12 A1BTK 35 
A1BTK H10 H13 H 0 1 N N N N N N 10.754 12.017 21.826 -0.838 2.004  1.791  H10 A1BTK 36 
A1BTK H2  H14 H 0 1 N N N N N N 9.877  9.423  21.772 -2.720 3.906  0.916  H2  A1BTK 37 
A1BTK H3  H15 H 0 1 N N N N N N 11.358 9.927  22.655 -1.349 3.523  -0.152 H3  A1BTK 38 
A1BTK H1  H16 H 0 1 N N N N N N 10.397 8.526  23.238 -2.907 4.028  -0.850 H1  A1BTK 39 
A1BTK H5  H17 H 0 1 N N N N N N 6.989  10.266 25.910 -5.453 0.155  -1.213 H5  A1BTK 40 
A1BTK H4  H18 H 0 1 N N N N N N 8.286  8.859  24.362 -4.702 2.486  -1.110 H4  A1BTK 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 
A1BTK C   C1  SING N N 1  
A1BTK C1  C2  DOUB Y N 2  
A1BTK C2  C3  SING Y N 3  
A1BTK C3  C4  DOUB Y N 4  
A1BTK C4  C5  SING Y N 5  
A1BTK C6  C5  SING Y N 6  
A1BTK N   C6  DOUB Y N 7  
A1BTK N1  N   SING Y N 8  
A1BTK C4  N1  SING Y N 9  
A1BTK C7  N1  SING N N 10 
A1BTK C5  C8  DOUB Y N 11 
A1BTK C1  C8  SING Y N 12 
A1BTK C8  N2  SING N N 13 
A1BTK N2  C9  SING N N 14 
A1BTK C9  C10 SING Y N 15 
A1BTK C10 C11 DOUB Y N 16 
A1BTK C11 N3  SING Y N 17 
A1BTK N3  C12 SING N N 18 
A1BTK C12 C13 SING N N 19 
A1BTK C13 C14 SING N N 20 
A1BTK C14 N4  SING N N 21 
A1BTK N4  C15 SING N N 22 
A1BTK C12 C15 SING N N 23 
A1BTK C15 O   DOUB N N 24 
A1BTK N5  N3  SING Y N 25 
A1BTK C9  N5  DOUB Y N 26 
A1BTK C6  H6  SING N N 27 
A1BTK C7  H9  SING N N 28 
A1BTK C7  H8  SING N N 29 
A1BTK C7  H7  SING N N 30 
A1BTK C10 H11 SING N N 31 
A1BTK C13 H13 SING N N 32 
A1BTK C13 H14 SING N N 33 
A1BTK N4  H17 SING N N 34 
A1BTK C14 H15 SING N N 35 
A1BTK C14 H16 SING N N 36 
A1BTK C12 H   SING N N 37 
A1BTK C11 H12 SING N N 38 
A1BTK N2  H10 SING N N 39 
A1BTK C   H2  SING N N 40 
A1BTK C   H3  SING N N 41 
A1BTK C   H1  SING N N 42 
A1BTK C3  H5  SING N N 43 
A1BTK C2  H4  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 
A1BTK SMILES           ACDLabs              14.52   "Cc1ccc2n(C)ncc2c1Nc1ccn(n1)C1CCNC1=O"                                                                                                      
A1BTK InChI            InChI                1.06    "InChI=1S/C16H18N6O/c1-10-3-4-12-11(9-18-21(12)2)15(10)19-14-6-8-22(20-14)13-5-7-17-16(13)23/h3-4,6,8-9,13H,5,7H2,1-2H3,(H,17,23)(H,19,20)" 
A1BTK InChIKey         InChI                1.06    IQCXYYIXAUMMTK-UHFFFAOYSA-N                                                                                                                 
A1BTK SMILES_CANONICAL CACTVS               3.385   "Cn1ncc2c(Nc3ccn(n3)[C@H]4CCNC4=O)c(C)ccc12"                                                                                                
A1BTK SMILES           CACTVS               3.385   "Cn1ncc2c(Nc3ccn(n3)[CH]4CCNC4=O)c(C)ccc12"                                                                                                 
A1BTK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1Nc3ccn(n3)[C@H]4CCNC4=O)cnn2C"                                                                                                  
A1BTK SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1Nc3ccn(n3)C4CCNC4=O)cnn2C"                                                                                                      
# 
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 
A1BTK "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-{3-[(1,5-dimethyl-1H-indazol-4-yl)amino]-1H-pyrazol-1-yl}pyrrolidin-2-one" 
A1BTK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-[3-[(1,5-dimethylindazol-4-yl)amino]pyrazol-1-yl]pyrrolidin-2-one"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BTK "Create component" 2025-01-15 RCSB 
A1BTK "Initial release"  2025-02-26 RCSB 
# 
