data_A1A65
# 
_chem_comp.id                                    A1A65 
_chem_comp.name                                  "2-[(2S)-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                     2024-09-16 
_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                        246.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A65 
_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        7HD6 
_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 
A1A65 N2  N1  N 0 1 Y N N N N N 14.400 0.045  4.348  -0.493 -1.382 -0.774 N2  A1A65 1  
A1A65 C3  C1  C 0 1 N N N N N N 13.630 -2.274 0.596  2.063  -1.320 1.753  C3  A1A65 2  
A1A65 C6  C2  C 0 1 N N N N N N 12.054 1.911  1.133  1.282  1.708  -1.903 C6  A1A65 3  
A1A65 C9  C3  C 0 1 Y N N N N N 14.796 0.049  5.658  -1.582 -2.094 -0.998 C9  A1A65 4  
A1A65 C12 C4  C 0 1 Y N N N N N 15.210 3.809  4.037  -2.304 1.466  0.924  C12 A1A65 5  
A1A65 C1  C5  C 0 1 N N N N N N 14.873 -0.302 -0.308 3.987  -1.160 0.167  C1  A1A65 6  
A1A65 C10 C6  C 0 1 Y N N N N N 15.319 2.229  5.663  -2.949 -0.525 -0.015 C10 A1A65 7  
A1A65 C11 C7  C 0 1 Y N N N N N 14.959 2.412  4.298  -1.816 0.267  0.245  C11 A1A65 8  
A1A65 C13 C8  C 0 1 Y N N N N N 15.698 4.396  5.190  -3.637 1.337  1.030  C13 A1A65 9  
A1A65 C2  C9  C 0 1 N N N N N N 14.348 -0.973 0.971  2.751  -0.439 0.709  C2  A1A65 10 
A1A65 C4  C10 C 0 1 N N S N N N 13.357 -0.058 1.754  1.780  -0.156 -0.440 C4  A1A65 11 
A1A65 C5  C11 C 0 1 N N N N N N 12.217 0.449  0.842  2.446  0.778  -1.472 C5  A1A65 12 
A1A65 C7  C12 C 0 1 N N N N N N 13.386 2.361  1.728  0.498  1.865  -0.576 C7  A1A65 13 
A1A65 C8  C13 C 0 1 Y N N N N N 14.474 1.223  3.647  -0.558 -0.203 -0.161 C8  A1A65 14 
A1A65 N1  N2  N 0 1 N N N N N N 14.039 1.162  2.303  0.586  0.539  0.072  N1  A1A65 15 
A1A65 N3  N3  N 0 1 Y N N N N N 15.255 1.069  6.376  -2.781 -1.692 -0.636 N3  A1A65 16 
A1A65 N4  N4  N 0 1 Y N N N N N 15.763 3.430  6.198  -4.034 0.150  0.472  N4  A1A65 17 
A1A65 O1  O1  O 0 1 N N N N N N 15.418 -1.218 1.828  3.146  0.795  1.313  O1  A1A65 18 
A1A65 H6  H1  H 0 1 N N N N N N 13.251 -2.760 1.507  2.754  -1.521 2.571  H6  A1A65 19 
A1A65 H5  H2  H 0 1 N N N N N N 12.789 -2.048 -0.076 1.182  -0.807 2.139  H5  A1A65 20 
A1A65 H7  H3  H 0 1 N N N N N N 14.335 -2.948 0.087  1.761  -2.261 1.292  H7  A1A65 21 
A1A65 H12 H4  H 0 1 N N N N N N 11.840 2.465  0.207  1.658  2.671  -2.250 H12 A1A65 22 
A1A65 H11 H5  H 0 1 N N N N N N 11.238 2.071  1.853  0.665  1.234  -2.667 H11 A1A65 23 
A1A65 H15 H6  H 0 1 N N N N N N 14.727 -0.897 6.174  -1.485 -3.046 -1.499 H15 A1A65 24 
A1A65 H16 H7  H 0 1 N N N N N N 15.044 4.313  3.096  -1.708 2.296  1.272  H16 A1A65 25 
A1A65 H3  H8  H 0 1 N N N N N N 15.390 0.633  -0.046 3.685  -2.101 -0.294 H3  A1A65 26 
A1A65 H4  H9  H 0 1 N N N N N N 15.575 -0.980 -0.816 4.477  -0.532 -0.577 H4  A1A65 27 
A1A65 H2  H10 H 0 1 N N N N N N 14.029 -0.079 -0.978 4.678  -1.361 0.985  H2  A1A65 28 
A1A65 H17 H11 H 0 1 N N N N N N 15.983 5.433  5.295  -4.296 2.060  1.487  H17 A1A65 29 
A1A65 H1  H12 H 0 1 N N N N N N 12.920 -0.637 2.581  1.489  -1.092 -0.917 H1  A1A65 30 
A1A65 H10 H13 H 0 1 N N N N N N 11.284 -0.089 1.066  2.820  0.209  -2.323 H10 A1A65 31 
A1A65 H9  H14 H 0 1 N N N N N N 12.482 0.300  -0.215 3.248  1.354  -1.009 H9  A1A65 32 
A1A65 H14 H15 H 0 1 N N N N N N 14.022 2.796  0.942  0.962  2.626  0.051  H14 A1A65 33 
A1A65 H13 H16 H 0 1 N N N N N N 13.213 3.109  2.515  -0.542 2.121  -0.778 H13 A1A65 34 
A1A65 H18 H17 H 0 1 N N N N N N 16.074 3.578  7.137  -4.951 -0.165 0.430  H18 A1A65 35 
A1A65 H8  H18 H 0 1 N N N N N N 15.100 -1.633 2.621  3.763  0.692  2.050  H8  A1A65 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 
A1A65 C1  C2  SING N N 1  
A1A65 C3  C2  SING N N 2  
A1A65 C5  C6  SING N N 3  
A1A65 C5  C4  SING N N 4  
A1A65 C2  C4  SING N N 5  
A1A65 C2  O1  SING N N 6  
A1A65 C6  C7  SING N N 7  
A1A65 C7  N1  SING N N 8  
A1A65 C4  N1  SING N N 9  
A1A65 N1  C8  SING N N 10 
A1A65 C8  C11 DOUB Y N 11 
A1A65 C8  N2  SING Y N 12 
A1A65 C12 C11 SING Y N 13 
A1A65 C12 C13 DOUB Y N 14 
A1A65 C11 C10 SING Y N 15 
A1A65 N2  C9  DOUB Y N 16 
A1A65 C13 N4  SING Y N 17 
A1A65 C9  N3  SING Y N 18 
A1A65 C10 N4  SING Y N 19 
A1A65 C10 N3  DOUB Y N 20 
A1A65 C3  H6  SING N N 21 
A1A65 C3  H5  SING N N 22 
A1A65 C3  H7  SING N N 23 
A1A65 C6  H12 SING N N 24 
A1A65 C6  H11 SING N N 25 
A1A65 C9  H15 SING N N 26 
A1A65 C12 H16 SING N N 27 
A1A65 C1  H3  SING N N 28 
A1A65 C1  H4  SING N N 29 
A1A65 C1  H2  SING N N 30 
A1A65 C13 H17 SING N N 31 
A1A65 C4  H1  SING N N 32 
A1A65 C5  H10 SING N N 33 
A1A65 C5  H9  SING N N 34 
A1A65 C7  H14 SING N N 35 
A1A65 C7  H13 SING N N 36 
A1A65 N4  H18 SING N N 37 
A1A65 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 
A1A65 SMILES           ACDLabs              14.52   "CC(C)(O)C1CCCN1c1ncnc2[NH]ccc12"                                                                                              
A1A65 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-/m0/s1" 
A1A65 InChIKey         InChI                1.06    XCKSFBNJMCSRHO-JTQLQIEISA-N                                                                                                    
A1A65 SMILES_CANONICAL CACTVS               3.385   "CC(C)(O)[C@@H]1CCCN1c2ncnc3[nH]ccc23"                                                                                         
A1A65 SMILES           CACTVS               3.385   "CC(C)(O)[CH]1CCCN1c2ncnc3[nH]ccc23"                                                                                           
A1A65 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)([C@@H]1CCCN1c2c3cc[nH]c3ncn2)O"                                                                                         
A1A65 SMILES           "OpenEye OEToolkits" 3.1.0.0 "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 
A1A65 "SYSTEMATIC NAME" ACDLabs              14.52   "2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol"       
A1A65 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[(2~{S})-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 
A1A65 "Create component" 2024-09-16 RCSB 
A1A65 "Initial release"  2025-06-11 RCSB 
# 
