data_A1BAG
# 
_chem_comp.id                                    A1BAG 
_chem_comp.name                                  "[(2S,5R)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-25 
_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                        312.370 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BAG 
_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        7HEX 
_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 
A1BAG N2  N1  N 0 1 Y N N N N N 17.382 1.516  -0.975 -3.253 1.383  -0.653 N2  A1BAG 1  
A1BAG C3  C1  C 0 1 N N N N N N 18.688 1.036  -1.436 -3.935 1.964  -1.812 C3  A1BAG 2  
A1BAG C6  C2  C 0 1 N N R N N N 14.275 1.221  0.940  -0.811 -0.749 1.016  C6  A1BAG 3  
A1BAG C9  C3  C 0 1 N N S N N N 13.827 -1.058 1.730  0.265  -2.299 -0.463 C9  A1BAG 4  
A1BAG C12 C4  C 0 1 Y N N N N N 14.831 -0.192 5.625  3.227  -0.568 1.820  C12 A1BAG 5  
A1BAG C14 C5  C 0 1 Y N N N N N 15.211 1.834  3.843  2.066  0.646  -0.266 C14 A1BAG 6  
A1BAG C1  C6  C 0 1 N N N N N N 14.737 3.926  -0.861 -2.673 0.947  2.939  C1  A1BAG 7  
A1BAG C10 C7  C 0 1 N N N N N N 14.783 -2.285 1.653  0.489  -2.406 -1.973 C10 A1BAG 8  
A1BAG C11 C8  C 0 1 Y N N N N N 14.780 0.536  3.393  1.433  -0.429 0.375  C11 A1BAG 9  
A1BAG C13 C9  C 0 1 Y N N N N N 15.409 1.928  5.252  3.323  1.068  0.206  C13 A1BAG 10 
A1BAG C15 C10 C 0 1 Y N N N N N 15.534 3.135  3.331  1.739  1.519  -1.392 C15 A1BAG 11 
A1BAG C16 C11 C 0 1 Y N N N N N 15.901 3.944  4.394  2.764  2.376  -1.530 C16 A1BAG 12 
A1BAG C2  C12 C 0 1 Y N N N N N 15.640 2.771  -0.708 -2.717 0.954  1.432  C2  A1BAG 13 
A1BAG C4  C13 C 0 1 Y N N N N N 16.560 0.812  -0.108 -2.243 0.489  -0.692 C4  A1BAG 14 
A1BAG C5  C14 C 0 1 Y N N N N N 15.429 1.589  0.090  -1.893 0.206  0.585  C5  A1BAG 15 
A1BAG C7  C15 C 0 1 N N N N N N 13.184 0.610  0.039  -1.409 -2.152 1.255  C7  A1BAG 16 
A1BAG C8  C16 C 0 1 N N N N N N 13.108 -0.865 0.379  -1.114 -2.889 -0.077 C8  A1BAG 17 
A1BAG N1  N2  N 0 1 Y N N N N N 16.840 2.708  -1.352 -3.529 1.664  0.692  N1  A1BAG 18 
A1BAG N3  N3  N 0 1 N N N N N N 14.505 0.212  2.029  0.197  -0.881 -0.052 N3  A1BAG 19 
A1BAG N4  N4  N 0 1 Y N N N N N 14.585 -0.467 4.308  2.049  -1.000 1.407  N4  A1BAG 20 
A1BAG N5  N5  N 0 1 Y N N N N N 15.235 0.955  6.165  3.857  0.435  1.250  N5  A1BAG 21 
A1BAG N6  N6  N 0 1 Y N N N N N 15.836 3.229  5.601  3.718  2.116  -0.580 N6  A1BAG 22 
A1BAG O1  O1  O 0 1 N N N N N N 14.806 -2.880 2.936  -0.639 -1.862 -2.661 O1  A1BAG 23 
A1BAG H8  H1  H 0 1 N N N N N N 19.134 1.779  -2.113 -4.786 1.338  -2.084 H8  A1BAG 24 
A1BAG H6  H2  H 0 1 N N N N N N 19.349 0.885  -0.570 -4.286 2.966  -1.564 H6  A1BAG 25 
A1BAG H7  H3  H 0 1 N N N N N N 18.560 0.083  -1.971 -3.242 2.019  -2.652 H7  A1BAG 26 
A1BAG H1  H4  H 0 1 N N N N N N 13.866 2.135  1.394  -0.339 -0.387 1.929  H1  A1BAG 27 
A1BAG H2  H5  H 0 1 N N N N N N 13.070 -1.259 2.502  1.062  -2.813 0.075  H2  A1BAG 28 
A1BAG H17 H6  H 0 1 N N N N N N 14.678 -1.009 6.314  3.690  -1.057 2.665  H17 A1BAG 29 
A1BAG H4  H7  H 0 1 N N N N N N 15.192 4.660  -1.542 -1.982 1.715  3.285  H4  A1BAG 30 
A1BAG H5  H8  H 0 1 N N N N N N 13.776 3.588  -1.276 -3.669 1.151  3.332  H5  A1BAG 31 
A1BAG H3  H9  H 0 1 N N N N N N 14.568 4.392  0.121  -2.338 -0.029 3.288  H3  A1BAG 32 
A1BAG H15 H10 H 0 1 N N N N N N 14.411 -3.006 0.910  1.385  -1.849 -2.247 H15 A1BAG 33 
A1BAG H14 H11 H 0 1 N N N N N N 15.795 -1.957 1.372  0.613  -3.453 -2.249 H14 A1BAG 34 
A1BAG H18 H12 H 0 1 N N N N N N 15.497 3.433  2.294  0.845  1.483  -1.996 H18 A1BAG 35 
A1BAG H19 H13 H 0 1 N N N N N N 16.196 4.979  4.307  2.828  3.153  -2.277 H19 A1BAG 36 
A1BAG H9  H14 H 0 1 N N N N N N 16.762 -0.155 0.329  -1.795 0.072  -1.582 H9  A1BAG 37 
A1BAG H10 H15 H 0 1 N N N N N N 13.451 0.741  -1.020 -0.910 -2.647 2.088  H10 A1BAG 38 
A1BAG H11 H16 H 0 1 N N N N N N 12.216 1.094  0.236  -2.483 -2.088 1.431  H11 A1BAG 39 
A1BAG H12 H17 H 0 1 N N N N N N 12.057 -1.179 0.463  -1.865 -2.651 -0.830 H12 A1BAG 40 
A1BAG H13 H18 H 0 1 N N N N N N 13.607 -1.458 -0.402 -1.048 -3.966 0.079  H13 A1BAG 41 
A1BAG H20 H19 H 0 1 N N N N N N 16.048 3.570  6.517  4.550  2.604  -0.479 H20 A1BAG 42 
A1BAG H16 H20 H 0 1 N N N N N N 15.382 -3.635 2.925  -0.566 -1.897 -3.625 H16 A1BAG 43 
# 
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 
A1BAG C3  N2  SING N N 1  
A1BAG N1  N2  SING Y N 2  
A1BAG N1  C2  DOUB Y N 3  
A1BAG N2  C4  SING Y N 4  
A1BAG C1  C2  SING N N 5  
A1BAG C2  C5  SING Y N 6  
A1BAG C4  C5  DOUB Y N 7  
A1BAG C7  C8  SING N N 8  
A1BAG C7  C6  SING N N 9  
A1BAG C5  C6  SING N N 10 
A1BAG C8  C9  SING N N 11 
A1BAG C6  N3  SING N N 12 
A1BAG C10 C9  SING N N 13 
A1BAG C10 O1  SING N N 14 
A1BAG C9  N3  SING N N 15 
A1BAG N3  C11 SING N N 16 
A1BAG C15 C14 SING Y N 17 
A1BAG C15 C16 DOUB Y N 18 
A1BAG C11 C14 DOUB Y N 19 
A1BAG C11 N4  SING Y N 20 
A1BAG C14 C13 SING Y N 21 
A1BAG N4  C12 DOUB Y N 22 
A1BAG C16 N6  SING Y N 23 
A1BAG C13 N6  SING Y N 24 
A1BAG C13 N5  DOUB Y N 25 
A1BAG C12 N5  SING Y N 26 
A1BAG C3  H8  SING N N 27 
A1BAG C3  H6  SING N N 28 
A1BAG C3  H7  SING N N 29 
A1BAG C6  H1  SING N N 30 
A1BAG C9  H2  SING N N 31 
A1BAG C12 H17 SING N N 32 
A1BAG C1  H4  SING N N 33 
A1BAG C1  H5  SING N N 34 
A1BAG C1  H3  SING N N 35 
A1BAG C10 H15 SING N N 36 
A1BAG C10 H14 SING N N 37 
A1BAG C15 H18 SING N N 38 
A1BAG C16 H19 SING N N 39 
A1BAG C4  H9  SING N N 40 
A1BAG C7  H10 SING N N 41 
A1BAG C7  H11 SING N N 42 
A1BAG C8  H12 SING N N 43 
A1BAG C8  H13 SING N N 44 
A1BAG N6  H20 SING N N 45 
A1BAG O1  H16 SING N N 46 
# 
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 
A1BAG SMILES           ACDLabs              14.52   "Cc1nn(C)cc1C1CCC(CO)N1c1ncnc2[NH]ccc21"                                                                                                                 
A1BAG InChI            InChI                1.06    "InChI=1S/C16H20N6O/c1-10-13(7-21(2)20-10)14-4-3-11(8-23)22(14)16-12-5-6-17-15(12)18-9-19-16/h5-7,9,11,14,23H,3-4,8H2,1-2H3,(H,17,18,19)/t11-,14+/m0/s1" 
A1BAG InChIKey         InChI                1.06    ZPAUFTDKMUAIQM-SMDDNHRTSA-N                                                                                                                              
A1BAG SMILES_CANONICAL CACTVS               3.385   "Cn1cc([C@H]2CC[C@@H](CO)N2c3ncnc4[nH]ccc34)c(C)n1"                                                                                                      
A1BAG SMILES           CACTVS               3.385   "Cn1cc([CH]2CC[CH](CO)N2c3ncnc4[nH]ccc34)c(C)n1"                                                                                                         
A1BAG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cn(n1)C)[C@H]2CC[C@H](N2c3c4cc[nH]c4ncn3)CO"                                                                                                       
A1BAG SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cn(n1)C)C2CCC(N2c3c4cc[nH]c4ncn3)CO"                                                                                                               
# 
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 
A1BAG "SYSTEMATIC NAME" ACDLabs              14.52   "[(2S,5R)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol"      
A1BAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{S},5~{R})-5-(1,3-dimethylpyrazol-4-yl)-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BAG "Create component" 2024-09-25 RCSB 
A1BAG "Initial release"  2025-06-11 RCSB 
# 
