data_A1BKC
# 
_chem_comp.id                                    A1BKC 
_chem_comp.name                                  "(1S,6R)-10-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,10-diazabicyclo[4.3.1]decan-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 Cl N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        305.763 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKC 
_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        7HPR 
_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 
A1BKC C6   C1  C  0 1 N N N N N N -46.312 -29.060 0.940  1.849  2.318  0.555  C6   A1BKC 1  
A1BKC C9   C2  C  0 1 N N R N N N -43.761 -29.701 2.271  2.157  -0.500 1.183  C9   A1BKC 2  
A1BKC C17  C3  C  0 1 Y N N N N N -47.871 -29.556 4.719  -2.165 0.796  0.340  C17  A1BKC 3  
A1BKC C11  C4  C  0 1 Y N N N N N -45.209 -29.574 4.280  -0.088 -0.829 0.585  C11  A1BKC 4  
A1BKC C13  C5  C  0 1 Y N N N N N -44.104 -29.370 6.266  -0.628 -3.003 0.033  C13  A1BKC 5  
A1BKC C15  C6  C  0 1 Y N N N N N -46.328 -29.358 6.360  -2.315 -1.447 -0.121 C15  A1BKC 6  
A1BKC C16  C7  C  0 1 Y N N N N N -46.458 -29.499 4.973  -1.411 -0.456 0.305  C16  A1BKC 7  
A1BKC C18  C8  C  0 1 Y N N N N N -48.501 -29.450 5.921  -3.419 0.506  -0.047 C18  A1BKC 8  
A1BKC C2   C9  C  0 1 N N N N N N -44.050 -32.188 2.643  3.259  -0.165 -1.007 C2   A1BKC 9  
A1BKC C21  C10 C  0 1 N N N N N N -43.293 -31.106 1.916  2.600  -1.189 -0.110 C21  A1BKC 10 
A1BKC C4   C11 C  0 1 N N N N N N -46.181 -31.500 1.547  1.069  0.850  -1.324 C4   A1BKC 11 
A1BKC C5   C12 C  0 1 N N S N N N -46.248 -30.075 2.067  0.826  1.276  0.125  C5   A1BKC 12 
A1BKC C7   C13 C  0 1 N N N N N N -44.993 -29.047 0.176  3.239  1.678  0.618  C7   A1BKC 13 
A1BKC C8   C14 C  0 1 N N N N N N -43.805 -28.742 1.086  3.195  0.524  1.624  C8   A1BKC 14 
A1BKC N10  N1  N  0 1 N N N N N N -45.087 -29.745 2.915  0.838  0.108  1.007  N10  A1BKC 15 
A1BKC N12  N2  N  0 1 Y N N N N N -44.041 -29.506 4.941  0.254  -2.105 0.436  N12  A1BKC 16 
A1BKC N14  N3  N  0 1 Y N N N N N -45.181 -29.287 7.046  -1.878 -2.699 -0.241 N14  A1BKC 17 
A1BKC N20  N4  N  0 1 Y N N N N N -47.579 -29.329 6.912  -3.521 -0.833 -0.325 N20  A1BKC 18 
A1BKC N3   N5  N  0 1 N N N N N N -45.326 -32.391 2.318  2.516  0.798  -1.572 N3   A1BKC 19 
A1BKC O1   O1  O  0 1 N N N N N N -43.508 -32.863 3.514  4.452  -0.215 -1.214 O1   A1BKC 20 
A1BKC CL19 CL1 CL 0 0 N N N N N N -50.188 -29.445 6.264  -4.715 1.654  -0.174 CL19 A1BKC 21 
A1BKC H6B  H1  H  0 1 N N N N N N -46.500 -28.061 1.360  1.859  3.136  -0.165 H6B  A1BKC 22 
A1BKC H6A  H2  H  0 1 N N N N N N -47.128 -29.329 0.253  1.583  2.704  1.539  H6A  A1BKC 23 
A1BKC H9   H3  H  0 1 N N N N N N -43.045 -29.291 2.998  2.083  -1.256 1.965  H9   A1BKC 24 
A1BKC H17  H4  H  0 1 N N N N N N -48.345 -29.663 3.754  -1.787 1.766  0.627  H17  A1BKC 25 
A1BKC H13  H5  H  0 1 N N N N N N -43.153 -29.320 6.776  -0.308 -4.029 -0.075 H13  A1BKC 26 
A1BKC H21B H6  H  0 0 N N N N N N -43.424 -31.255 0.834  3.311  -1.981 0.124  H21B A1BKC 27 
A1BKC H21A H7  H  0 0 N N N N N N -42.227 -31.194 2.172  1.732  -1.612 -0.614 H21A A1BKC 28 
A1BKC H4B  H8  H  0 1 N N N N N N -47.200 -31.914 1.552  0.634  -0.135 -1.493 H4B  A1BKC 29 
A1BKC H4A  H9  H  0 1 N N N N N N -45.802 -31.470 0.515  0.609  1.573  -1.998 H4A  A1BKC 30 
A1BKC H5   H10 H  0 1 N N N N N N -47.163 -29.974 2.669  -0.165 1.726  0.186  H5   A1BKC 31 
A1BKC H7B  H11 H  0 1 N N N N N N -44.841 -30.033 -0.287 3.512  1.296  -0.366 H7B  A1BKC 32 
A1BKC H7A  H12 H  0 1 N N N N N N -45.045 -28.278 -0.609 3.971  2.418  0.940  H7A  A1BKC 33 
A1BKC H8A  H13 H  0 1 N N N N N N -42.875 -28.842 0.508  2.928  0.910  2.608  H8A  A1BKC 34 
A1BKC H8B  H14 H  0 1 N N N N N N -43.895 -27.712 1.461  4.175  0.049  1.675  H8B  A1BKC 35 
A1BKC H20  H15 H  0 1 N N N N N N -47.782 -29.234 7.887  -4.329 -1.279 -0.624 H20  A1BKC 36 
A1BKC H3   H16 H  0 1 N N N N N N -45.739 -33.244 2.637  2.935  1.460  -2.145 H3   A1BKC 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 
A1BKC C7  C6   SING N N 1  
A1BKC C7  C8   SING N N 2  
A1BKC C6  C5   SING N N 3  
A1BKC C8  C9   SING N N 4  
A1BKC C4  C5   SING N N 5  
A1BKC C4  N3   SING N N 6  
A1BKC C21 C9   SING N N 7  
A1BKC C21 C2   SING N N 8  
A1BKC C5  N10  SING N N 9  
A1BKC C9  N10  SING N N 10 
A1BKC N3  C2   SING N N 11 
A1BKC C2  O1   DOUB N N 12 
A1BKC N10 C11  SING N N 13 
A1BKC C11 N12  DOUB Y N 14 
A1BKC C11 C16  SING Y N 15 
A1BKC C17 C16  SING Y N 16 
A1BKC C17 C18  DOUB Y N 17 
A1BKC N12 C13  SING Y N 18 
A1BKC C16 C15  DOUB Y N 19 
A1BKC C18 CL19 SING N N 20 
A1BKC C18 N20  SING Y N 21 
A1BKC C13 N14  DOUB Y N 22 
A1BKC C15 N20  SING Y N 23 
A1BKC C15 N14  SING Y N 24 
A1BKC C6  H6B  SING N N 25 
A1BKC C6  H6A  SING N N 26 
A1BKC C9  H9   SING N N 27 
A1BKC C17 H17  SING N N 28 
A1BKC C13 H13  SING N N 29 
A1BKC C21 H21B SING N N 30 
A1BKC C21 H21A SING N N 31 
A1BKC C4  H4B  SING N N 32 
A1BKC C4  H4A  SING N N 33 
A1BKC C5  H5   SING N N 34 
A1BKC C7  H7B  SING N N 35 
A1BKC C7  H7A  SING N N 36 
A1BKC C8  H8A  SING N N 37 
A1BKC C8  H8B  SING N N 38 
A1BKC N20 H20  SING N N 39 
A1BKC N3  H3   SING N N 40 
# 
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 
A1BKC SMILES           ACDLabs              14.52   "Clc1cc2c([NH]1)ncnc2N1C2CCCC1CNC(=O)C2"                                                                                                    
A1BKC InChI            InChI                1.06    "InChI=1S/C14H16ClN5O/c15-11-5-10-13(19-11)17-7-18-14(10)20-8-2-1-3-9(20)6-16-12(21)4-8/h5,7-9H,1-4,6H2,(H,16,21)(H,17,18,19)/t8-,9+/m1/s1" 
A1BKC InChIKey         InChI                1.06    YQNFICZZYFQQBS-BDAKNGLRSA-N                                                                                                                 
A1BKC SMILES_CANONICAL CACTVS               3.385   "Clc1[nH]c2ncnc(N3[C@H]4CCC[C@@H]3CC(=O)NC4)c2c1"                                                                                           
A1BKC SMILES           CACTVS               3.385   "Clc1[nH]c2ncnc(N3[CH]4CCC[CH]3CC(=O)NC4)c2c1"                                                                                              
A1BKC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c2c([nH]c1Cl)ncnc2N3[C@@H]4CCC[C@H]3CNC(=O)C4"                                                                                           
A1BKC SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c2c([nH]c1Cl)ncnc2N3C4CCCC3CNC(=O)C4"                                                                                                    
# 
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 
A1BKC "SYSTEMATIC NAME" ACDLabs              14.52   "(1S,6R)-10-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,10-diazabicyclo[4.3.1]decan-4-one"             
A1BKC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S},6~{R})-10-(6-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,10-diazabicyclo[4.3.1]decan-4-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 
A1BKC "Create component" 2024-12-09 RCSB 
A1BKC "Initial release"  2025-08-20 RCSB 
# 
