data_A1A17
# 
_chem_comp.id                                    A1A17 
_chem_comp.name                                  "2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-15 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        246.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A17 
_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        9D6B 
_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 
A1A17 N2  N1  N 0 1 Y N N N N N 14.811 -0.049 3.793  -0.493 -1.382 0.773  N2  A1A17 1  
A1A17 C3  C1  C 0 1 N N N N N N 12.028 -0.241 0.874  3.928  -1.268 -0.191 C3  A1A17 2  
A1A17 C6  C2  C 0 1 N N N N N N 14.471 1.741  -0.590 1.281  1.707  1.904  C6  A1A17 3  
A1A17 C9  C3  C 0 1 Y N N N N N 14.948 -0.030 5.172  -1.582 -2.094 0.997  C9  A1A17 4  
A1A17 C12 C4  C 0 1 Y N N N N N 15.223 3.772  3.577  -2.305 1.466  -0.923 C12 A1A17 5  
A1A17 C1  C5  C 0 1 N N N N N N 13.358 -2.268 0.153  2.026  -1.213 -1.811 C1  A1A17 6  
A1A17 C10 C6  C 0 1 Y N N N N N 15.202 2.188  5.221  -2.949 -0.526 0.015  C10 A1A17 7  
A1A17 C11 C7  C 0 1 Y N N N N N 15.073 2.361  3.812  -1.817 0.267  -0.245 C11 A1A17 8  
A1A17 C13 C8  C 0 1 Y N N N N N 15.423 4.391  4.787  -3.637 1.337  -1.030 C13 A1A17 9  
A1A17 C2  C9  C 0 1 N N N N N N 13.299 -1.081 1.142  2.751  -0.438 -0.709 C2  A1A17 10 
A1A17 C4  C10 C 0 1 N N R N N N 14.633 -0.239 0.939  1.781  -0.156 0.440  C4  A1A17 11 
A1A17 C5  C11 C 0 1 N N N N N N 14.847 0.260  -0.542 2.446  0.778  1.472  C5  A1A17 12 
A1A17 C7  C12 C 0 1 N N N N N N 14.722 2.254  0.852  0.497  1.864  0.577  C7  A1A17 13 
A1A17 C8  C13 C 0 1 Y N N N N N 14.847 1.126  3.115  -0.558 -0.204 0.160  C8  A1A17 14 
A1A17 N1  N2  N 0 1 N N N N N N 14.640 1.048  1.718  0.585  0.539  -0.072 N1  A1A17 15 
A1A17 N3  N3  N 0 1 Y N N N N N 15.148 1.036  5.952  -2.781 -1.693 0.635  N3  A1A17 16 
A1A17 N4  N4  N 0 1 Y N N N N N 15.399 3.434  5.810  -4.035 0.149  -0.472 N4  A1A17 17 
A1A17 O1  O1  O 0 1 N N N N N N 13.257 -1.608 2.441  3.236  0.799  -1.237 O1  A1A17 18 
A1A17 H6  H1  H 0 1 N N N N N N 11.990 0.602  1.579  4.619  -1.468 -1.009 H6  A1A17 19 
A1A17 H5  H2  H 0 1 N N N N N N 12.053 0.144  -0.156 4.444  -0.715 0.594  H5  A1A17 20 
A1A17 H7  H3  H 0 1 N N N N N N 11.137 -0.872 1.008  3.558  -2.211 0.212  H7  A1A17 21 
A1A17 H12 H4  H 0 1 N N N N N N 15.105 2.280  -1.310 0.665  1.232  2.668  H12 A1A17 22 
A1A17 H11 H5  H 0 1 N N N N N N 13.414 1.865  -0.868 1.658  2.669  2.251  H11 A1A17 23 
A1A17 H15 H6  H 0 1 N N N N N N 14.886 -0.985 5.673  -1.484 -3.046 1.498  H15 A1A17 24 
A1A17 H16 H7  H 0 1 N N N N N N 15.185 4.261  2.615  -1.708 2.297  -1.271 H16 A1A17 25 
A1A17 H4  H8  H 0 1 N N N N N N 14.263 -2.863 0.347  1.656  -2.156 -1.408 H4  A1A17 26 
A1A17 H2  H9  H 0 1 N N N N N N 12.468 -2.901 0.286  1.188  -0.622 -2.180 H2  A1A17 27 
A1A17 H3  H10 H 0 1 N N N N N N 13.385 -1.885 -0.878 2.718  -1.414 -2.629 H3  A1A17 28 
A1A17 H17 H11 H 0 1 N N N N N N 15.575 5.451  4.928  -4.297 2.060  -1.487 H17 A1A17 29 
A1A17 H1  H12 H 0 1 N N N N N N 15.492 -0.860 1.234  1.489  -1.092 0.916  H1  A1A17 30 
A1A17 H9  H13 H 0 1 N N N N N N 14.204 -0.312 -1.227 3.247  1.354  1.010  H9  A1A17 31 
A1A17 H10 H14 H 0 1 N N N N N N 15.900 0.131  -0.833 2.820  0.208  2.323  H10 A1A17 32 
A1A17 H13 H15 H 0 1 N N N N N N 15.717 2.716  0.929  -0.543 2.120  0.779  H13 A1A17 33 
A1A17 H14 H16 H 0 1 N N N N N N 13.954 2.987  1.139  0.961  2.626  -0.050 H14 A1A17 34 
A1A17 H18 H17 H 0 1 N N N N N N 15.504 3.614  6.788  -4.951 -0.166 -0.430 H18 A1A17 35 
A1A17 H8  H18 H 0 1 N N N N N N 13.220 -0.897 3.070  3.858  0.696  -1.970 H8  A1A17 36 
# 
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 
A1A17 C6  C5  SING N N 1  
A1A17 C6  C7  SING N N 2  
A1A17 C5  C4  SING N N 3  
A1A17 C1  C2  SING N N 4  
A1A17 C7  N1  SING N N 5  
A1A17 C3  C2  SING N N 6  
A1A17 C4  C2  SING N N 7  
A1A17 C4  N1  SING N N 8  
A1A17 C2  O1  SING N N 9  
A1A17 N1  C8  SING N N 10 
A1A17 C8  N2  DOUB Y N 11 
A1A17 C8  C11 SING Y N 12 
A1A17 C12 C11 SING Y N 13 
A1A17 C12 C13 DOUB Y N 14 
A1A17 N2  C9  SING Y N 15 
A1A17 C11 C10 DOUB Y N 16 
A1A17 C13 N4  SING Y N 17 
A1A17 C9  N3  DOUB Y N 18 
A1A17 C10 N4  SING Y N 19 
A1A17 C10 N3  SING Y N 20 
A1A17 C3  H6  SING N N 21 
A1A17 C3  H5  SING N N 22 
A1A17 C3  H7  SING N N 23 
A1A17 C6  H12 SING N N 24 
A1A17 C6  H11 SING N N 25 
A1A17 C9  H15 SING N N 26 
A1A17 C12 H16 SING N N 27 
A1A17 C1  H4  SING N N 28 
A1A17 C1  H2  SING N N 29 
A1A17 C1  H3  SING N N 30 
A1A17 C13 H17 SING N N 31 
A1A17 C4  H1  SING N N 32 
A1A17 C5  H9  SING N N 33 
A1A17 C5  H10 SING N N 34 
A1A17 C7  H13 SING N N 35 
A1A17 C7  H14 SING N N 36 
A1A17 N4  H18 SING N N 37 
A1A17 O1  H8  SING N N 38 
# 
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 
A1A17 SMILES           ACDLabs              12.01 "CC(C)(O)C1CCCN1c1ncnc2[NH]ccc12"                                                                                              
A1A17 InChI            InChI                1.06  "InChI=1S/C13H18N4O/c1-13(2,18)10-4-3-7-17(10)12-9-5-6-14-11(9)15-8-16-12/h5-6,8,10,18H,3-4,7H2,1-2H3,(H,14,15,16)/t10-/m1/s1" 
A1A17 InChIKey         InChI                1.06  XCKSFBNJMCSRHO-SNVBAGLBSA-N                                                                                                    
A1A17 SMILES_CANONICAL CACTVS               3.385 "CC(C)(O)[C@H]1CCCN1c2ncnc3[nH]ccc23"                                                                                          
A1A17 SMILES           CACTVS               3.385 "CC(C)(O)[CH]1CCCN1c2ncnc3[nH]ccc23"                                                                                           
A1A17 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)([C@H]1CCCN1c2c3cc[nH]c3ncn2)O"                                                                                          
A1A17 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C1CCCN1c2c3cc[nH]c3ncn2)O"                                                                                              
# 
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 
A1A17 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol"       
A1A17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A17 "Create component" 2024-08-15 RCSB 
A1A17 "Initial release"  2025-05-21 RCSB 
# 
