data_A1BB0
# 
_chem_comp.id                                    A1BB0 
_chem_comp.name                                  "4-[(2R)-2-(propan-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-01 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        230.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BB0 
_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        7HFW 
_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 
A1BB0 N2  N1  N 0 1 Y N N N N N 14.777 -0.105 4.239  -0.145 -1.260 0.768  N2  A1BB0 1  
A1BB0 C3  C1  C 0 1 N N N N N N 11.908 -0.165 1.411  3.966  -1.361 -0.417 C3  A1BB0 2  
A1BB0 C6  C2  C 0 1 N N N N N N 14.539 1.839  -0.104 2.168  2.508  0.506  C6  A1BB0 3  
A1BB0 C9  C3  C 0 1 Y N N N N N 14.991 -0.096 5.587  -1.180 -2.023 1.072  C9  A1BB0 4  
A1BB0 C12 C4  C 0 1 Y N N N N N 15.320 3.723  4.101  -2.208 1.470  -0.834 C12 A1BB0 5  
A1BB0 C1  C5  C 0 1 N N N N N N 13.081 -2.295 0.908  1.687  -1.803 -1.340 C1  A1BB0 6  
A1BB0 C10 C6  C 0 1 Y N N N N N 15.335 2.146  5.697  -2.687 -0.539 0.166  C10 A1BB0 7  
A1BB0 C11 C7  C 0 1 Y N N N N N 15.138 2.299  4.302  -1.616 0.306  -0.177 C11 A1BB0 8  
A1BB0 C13 C8  C 0 1 Y N N N N N 15.609 4.337  5.315  -3.537 1.272  -0.851 C13 A1BB0 9  
A1BB0 C2  C9  C 0 1 N N N N N N 13.191 -0.963 1.671  2.660  -0.715 -0.883 C2  A1BB0 10 
A1BB0 C4  C10 C 0 1 N N R N N N 14.516 -0.185 1.351  2.039  0.072  0.273  C4  A1BB0 11 
A1BB0 C5  C11 C 0 1 N N N N N N 14.525 0.310  -0.113 2.984  1.209  0.701  C5  A1BB0 12 
A1BB0 C7  C12 C 0 1 N N N N N N 14.674 2.269  1.347  0.703  2.004  0.541  C7  A1BB0 13 
A1BB0 C8  C13 C 0 1 Y N N N N N 14.843 1.100  3.562  -0.311 -0.095 0.148  C8  A1BB0 14 
A1BB0 N1  N2  N 0 1 N N N N N N 14.615 1.058  2.187  0.775  0.701  -0.167 N1  A1BB0 15 
A1BB0 N3  N3  N 0 1 Y N N N N N 15.270 0.948  6.373  -2.419 -1.687 0.786  N3  A1BB0 16 
A1BB0 N4  N4  N 0 1 Y N N N N N 15.606 3.346  6.296  -3.835 0.074  -0.255 N4  A1BB0 17 
A1BB0 H6  H1  H 0 1 N N N N N N 11.958 0.795  1.945  4.409  -1.921 -1.241 H6  A1BB0 18 
A1BB0 H7  H2  H 0 1 N N N N N N 11.805 0.021  0.332  4.660  -0.585 -0.091 H7  A1BB0 19 
A1BB0 H8  H3  H 0 1 N N N N N N 11.041 -0.739 1.769  3.761  -2.036 0.413  H8  A1BB0 20 
A1BB0 H12 H4  H 0 1 N N N N N N 15.391 2.213  -0.691 2.355  3.207  1.321  H12 A1BB0 21 
A1BB0 H11 H5  H 0 1 N N N N N N 13.602 2.229  -0.529 2.395  2.969  -0.455 H11 A1BB0 22 
A1BB0 H15 H6  H 0 1 N N N N N N 14.927 -1.054 6.081  -1.001 -2.961 1.575  H15 A1BB0 23 
A1BB0 H16 H7  H 0 1 N N N N N N 15.243 4.231  3.151  -1.679 2.324  -1.230 H16 A1BB0 24 
A1BB0 H3  H8  H 0 1 N N N N N N 12.136 -2.792 1.172  1.482  -2.479 -0.510 H3  A1BB0 25 
A1BB0 H4  H9  H 0 1 N N N N N N 13.103 -2.100 -0.174 0.757  -1.343 -1.673 H4  A1BB0 26 
A1BB0 H2  H10 H 0 1 N N N N N N 13.926 -2.945 1.181  2.130  -2.364 -2.164 H2  A1BB0 27 
A1BB0 H17 H11 H 0 1 N N N N N N 15.801 5.389  5.470  -4.261 1.954  -1.271 H17 A1BB0 28 
A1BB0 H5  H12 H 0 1 N N N N N N 13.214 -1.204 2.744  2.865  -0.039 -1.714 H5  A1BB0 29 
A1BB0 H1  H13 H 0 1 N N N N N N 15.381 -0.840 1.530  1.849  -0.594 1.115  H1  A1BB0 30 
A1BB0 H10 H14 H 0 1 N N N N N N 13.625 -0.050 -0.633 3.872  1.222  0.069  H10 A1BB0 31 
A1BB0 H9  H15 H 0 1 N N N N N N 15.421 -0.067 -0.627 3.266  1.093  1.748  H9  A1BB0 32 
A1BB0 H13 H16 H 0 1 N N N N N N 15.636 2.781  1.497  0.368  1.866  1.569  H13 A1BB0 33 
A1BB0 H14 H17 H 0 1 N N N N N N 13.851 2.949  1.613  0.047  2.695  0.011  H14 A1BB0 34 
A1BB0 H18 H18 H 0 1 N N N N N N 15.773 3.488  7.272  -4.729 -0.287 -0.149 H18 A1BB0 35 
# 
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 
A1BB0 C5  C6  SING N N 1  
A1BB0 C5  C4  SING N N 2  
A1BB0 C6  C7  SING N N 3  
A1BB0 C1  C2  SING N N 4  
A1BB0 C7  N1  SING N N 5  
A1BB0 C4  C2  SING N N 6  
A1BB0 C4  N1  SING N N 7  
A1BB0 C3  C2  SING N N 8  
A1BB0 N1  C8  SING N N 9  
A1BB0 C8  N2  DOUB Y N 10 
A1BB0 C8  C11 SING Y N 11 
A1BB0 C12 C11 SING Y N 12 
A1BB0 C12 C13 DOUB Y N 13 
A1BB0 N2  C9  SING Y N 14 
A1BB0 C11 C10 DOUB Y N 15 
A1BB0 C13 N4  SING Y N 16 
A1BB0 C9  N3  DOUB Y N 17 
A1BB0 C10 N4  SING Y N 18 
A1BB0 C10 N3  SING Y N 19 
A1BB0 C3  H6  SING N N 20 
A1BB0 C3  H7  SING N N 21 
A1BB0 C3  H8  SING N N 22 
A1BB0 C6  H12 SING N N 23 
A1BB0 C6  H11 SING N N 24 
A1BB0 C9  H15 SING N N 25 
A1BB0 C12 H16 SING N N 26 
A1BB0 C1  H3  SING N N 27 
A1BB0 C1  H4  SING N N 28 
A1BB0 C1  H2  SING N N 29 
A1BB0 C13 H17 SING N N 30 
A1BB0 C2  H5  SING N N 31 
A1BB0 C4  H1  SING N N 32 
A1BB0 C5  H10 SING N N 33 
A1BB0 C5  H9  SING N N 34 
A1BB0 C7  H13 SING N N 35 
A1BB0 C7  H14 SING N N 36 
A1BB0 N4  H18 SING N N 37 
# 
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 
A1BB0 SMILES           ACDLabs              14.52   "CC(C)C1CCCN1c1ncnc2[NH]ccc12"                                                                                             
A1BB0 InChI            InChI                1.06    "InChI=1S/C13H18N4/c1-9(2)11-4-3-7-17(11)13-10-5-6-14-12(10)15-8-16-13/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,14,15,16)/t11-/m1/s1" 
A1BB0 InChIKey         InChI                1.06    QJSAFBGNBOQAOQ-LLVKDONJSA-N                                                                                                
A1BB0 SMILES_CANONICAL CACTVS               3.385   "CC(C)[C@H]1CCCN1c2ncnc3[nH]ccc23"                                                                                         
A1BB0 SMILES           CACTVS               3.385   "CC(C)[CH]1CCCN1c2ncnc3[nH]ccc23"                                                                                          
A1BB0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)[C@H]1CCCN1c2c3cc[nH]c3ncn2"                                                                                         
A1BB0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)C1CCCN1c2c3cc[nH]c3ncn2"                                                                                             
# 
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 
A1BB0 "SYSTEMATIC NAME" ACDLabs              14.52   "4-[(2R)-2-(propan-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine"     
A1BB0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[(2~{R})-2-propan-2-ylpyrrolidin-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 
A1BB0 "Create component" 2024-10-01 RCSB 
A1BB0 "Initial release"  2025-06-11 RCSB 
# 
