data_A1BJI
# 
_chem_comp.id                                    A1BJI 
_chem_comp.name                                  "4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N6" 
_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                        240.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJI 
_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        7HPL 
_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 
A1BJI N2  N1  N 0 1 N N N N N N -45.460 -29.251 2.672  -0.086 -0.648 1.067  N2  A1BJI 1  
A1BJI C3  C1  C 0 1 N N N N N N -45.501 -28.986 0.522  1.950  -0.894 0.845  C3  A1BJI 2  
A1BJI C6  C2  C 0 1 Y N N N N N -44.276 -29.427 6.171  -1.927 2.259  0.098  C6  A1BJI 3  
A1BJI C9  C3  C 0 1 Y N N N N N -48.099 -28.906 4.633  -2.809 -1.752 -0.072 C9  A1BJI 4  
A1BJI C12 C4  C 0 1 Y N N N N N -46.489 -31.580 -1.878 4.966  -0.188 -1.008 C12 A1BJI 5  
A1BJI C1  C5  C 0 1 Y N N N N N -46.227 -30.510 -2.789 4.414  1.091  -0.886 C1  A1BJI 6  
A1BJI C10 C6  C 0 1 Y N N N N N -48.724 -28.830 5.872  -4.026 -1.637 -0.629 C10 A1BJI 7  
A1BJI C11 C7  C 0 1 N N N N N N -46.563 -29.052 1.665  1.063  0.161  1.530  C11 A1BJI 8  
A1BJI C2  C8  C 0 1 Y N N N N N -45.822 -29.425 -2.012 3.254  0.979  -0.198 C2  A1BJI 9  
A1BJI C4  C9  C 0 1 N N N N N N -44.452 -29.513 1.551  0.727  -1.208 -0.035 C4  A1BJI 10 
A1BJI C5  C10 C 0 1 Y N N N N N -45.439 -29.270 4.103  -1.096 0.160  0.578  C5  A1BJI 11 
A1BJI C7  C11 C 0 1 Y N N N N N -46.517 -29.126 6.253  -3.282 0.468  -0.407 C7  A1BJI 12 
A1BJI C8  C12 C 0 1 Y N N N N N -46.674 -29.103 4.847  -2.286 -0.396 0.084  C8  A1BJI 13 
A1BJI N1  N2  N 0 1 Y N N N N N -45.845 -29.836 -0.666 3.079  -0.325 0.104  N1  A1BJI 14 
A1BJI N3  N3  N 0 1 Y N N N N N -44.278 -29.404 4.793  -0.964 1.483  0.564  N3  A1BJI 15 
A1BJI N4  N4  N 0 1 Y N N N N N -45.349 -29.282 6.938  -3.058 1.781  -0.374 N4  A1BJI 16 
A1BJI N5  N5  N 0 1 Y N N N N N -47.744 -28.972 6.864  -4.324 -0.313 -0.825 N5  A1BJI 17 
A1BJI N6  N6  N 0 1 Y N N N N N -46.265 -31.153 -0.595 4.167  -1.038 -0.416 N6  A1BJI 18 
A1BJI H3  H1  H 0 1 N N N N N N -45.289 -27.945 0.237  2.241  -1.715 1.500  H3  A1BJI 19 
A1BJI H6  H2  H 0 1 N N N N N N -43.327 -29.575 6.665  -1.781 3.329  0.109  H6  A1BJI 20 
A1BJI H7  H3  H 0 1 N N N N N N -48.589 -28.831 3.673  -2.309 -2.670 0.198  H7  A1BJI 21 
A1BJI H12 H4  H 0 1 N N N N N N -46.813 -32.572 -2.157 5.891  -0.433 -1.510 H12 A1BJI 22 
A1BJI H1  H5  H 0 1 N N N N N N -46.323 -30.537 -3.864 4.838  2.006  -1.271 H1  A1BJI 23 
A1BJI H8  H6  H 0 1 N N N N N N -49.781 -28.686 6.041  -4.677 -2.463 -0.876 H8  A1BJI 24 
A1BJI H11 H7  H 0 1 N N N N N N -47.135 -28.122 1.802  1.119  1.148  1.069  H11 A1BJI 25 
A1BJI H10 H8  H 0 1 N N N N N N -47.258 -29.901 1.585  1.173  0.190  2.614  H10 A1BJI 26 
A1BJI H2  H9  H 0 1 N N N N N N -45.542 -28.448 -2.377 2.588  1.788  0.064  H2  A1BJI 27 
A1BJI H4  H10 H 0 1 N N N N N N -44.183 -30.572 1.422  0.567  -2.273 -0.201 H4  A1BJI 28 
A1BJI H5  H11 H 0 1 N N N N N N -43.536 -28.907 1.615  0.684  -0.622 -0.953 H5  A1BJI 29 
A1BJI H9  H12 H 0 1 N N N N N N -47.907 -28.963 7.851  -5.148 0.020  -1.214 H9  A1BJI 30 
# 
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 
A1BJI C1  C2  DOUB Y N 1  
A1BJI C1  C12 SING Y N 2  
A1BJI C2  N1  SING Y N 3  
A1BJI C12 N6  DOUB Y N 4  
A1BJI N1  N6  SING Y N 5  
A1BJI N1  C3  SING N N 6  
A1BJI C3  C4  SING N N 7  
A1BJI C3  C11 SING N N 8  
A1BJI C4  N2  SING N N 9  
A1BJI C11 N2  SING N N 10 
A1BJI N2  C5  SING N N 11 
A1BJI C5  N3  DOUB Y N 12 
A1BJI C5  C8  SING Y N 13 
A1BJI C9  C8  SING Y N 14 
A1BJI C9  C10 DOUB Y N 15 
A1BJI N3  C6  SING Y N 16 
A1BJI C8  C7  DOUB Y N 17 
A1BJI C10 N5  SING Y N 18 
A1BJI C6  N4  DOUB Y N 19 
A1BJI C7  N5  SING Y N 20 
A1BJI C7  N4  SING Y N 21 
A1BJI C3  H3  SING N N 22 
A1BJI C6  H6  SING N N 23 
A1BJI C9  H7  SING N N 24 
A1BJI C12 H12 SING N N 25 
A1BJI C1  H1  SING N N 26 
A1BJI C10 H8  SING N N 27 
A1BJI C11 H11 SING N N 28 
A1BJI C11 H10 SING N N 29 
A1BJI C2  H2  SING N N 30 
A1BJI C4  H4  SING N N 31 
A1BJI C4  H5  SING N N 32 
A1BJI N5  H9  SING N N 33 
# 
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 
A1BJI SMILES           ACDLabs              14.52   "C1N(CC1n1cccn1)c1ncnc2[NH]ccc21"                                                                        
A1BJI InChI            InChI                1.06    "InChI=1S/C12H12N6/c1-3-16-18(5-1)9-6-17(7-9)12-10-2-4-13-11(10)14-8-15-12/h1-5,8-9H,6-7H2,(H,13,14,15)" 
A1BJI InChIKey         InChI                1.06    GPQSZYLATAYIPJ-UHFFFAOYSA-N                                                                              
A1BJI SMILES_CANONICAL CACTVS               3.385   "C1C(CN1c2ncnc3[nH]ccc23)n4cccn4"                                                                        
A1BJI SMILES           CACTVS               3.385   "C1C(CN1c2ncnc3[nH]ccc23)n4cccn4"                                                                        
A1BJI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnn(c1)C2CN(C2)c3c4cc[nH]c4ncn3"                                                                      
A1BJI SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnn(c1)C2CN(C2)c3c4cc[nH]c4ncn3"                                                                      
# 
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 
A1BJI "SYSTEMATIC NAME" ACDLabs              14.52   "4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine" 
A1BJI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-(3-pyrazol-1-ylazetidin-1-yl)-7~{H}-pyrrolo[2,3-d]pyrimidine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJI "Create component" 2024-12-09 RCSB 
A1BJI "Initial release"  2025-08-20 RCSB 
# 
