data_A1A9V
# 
_chem_comp.id                                    A1A9V 
_chem_comp.name                                  "(2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-24 
_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                        275.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9V 
_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        7HEI 
_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 
A1A9V N2  N1  N 0 1 Y N N N N N 14.862 -0.133 3.800  -1.709 -0.911 -1.373 N2  A1A9V 1  
A1A9V C3  C1  C 0 1 N N N N N N 13.825 0.096  -0.299 2.157  -1.411 0.316  C3  A1A9V 2  
A1A9V C6  C2  C 0 1 N N N N N N 10.090 2.238  -0.778 4.299  2.186  -0.554 C6  A1A9V 3  
A1A9V C9  C3  C 0 1 Y N N N N N 15.084 0.991  3.075  -1.378 -0.375 -0.201 C9  A1A9V 4  
A1A9V C12 C4  C 0 1 Y N N N N N 15.374 2.194  3.745  -2.277 0.521  0.398  C12 A1A9V 5  
A1A9V C14 C5  C 0 1 Y N N N N N 15.850 4.232  4.543  -3.450 1.981  1.650  C14 A1A9V 6  
A1A9V C1  C6  C 0 1 N N N N N N 15.826 -1.114 0.655  0.302  -3.065 0.061  C1  A1A9V 7  
A1A9V C10 C7  C 0 1 Y N N N N N 14.909 -0.080 5.131  -2.853 -0.610 -1.960 C10 A1A9V 8  
A1A9V C11 C8  C 0 1 Y N N N N N 15.398 2.105  5.153  -3.484 0.812  -0.264 C11 A1A9V 9  
A1A9V C13 C9  C 0 1 Y N N N N N 15.671 3.544  3.375  -2.293 1.299  1.635  C13 A1A9V 10 
A1A9V C2  C10 C 0 1 N N S N N N 14.588 -0.266 0.990  0.745  -1.630 -0.232 C2  A1A9V 11 
A1A9V C4  C11 C 0 1 N N N N N N 12.364 2.017  0.254  3.640  0.367  1.024  C4  A1A9V 12 
A1A9V C5  C12 C 0 1 N N N N N N 10.920 2.486  0.481  3.920  1.866  0.895  C5  A1A9V 13 
A1A9V C7  C13 C 0 1 N N N N N N 10.158 0.751  -1.140 3.163  1.742  -1.480 C7  A1A9V 14 
A1A9V C8  C14 C 0 1 N N N N N N 11.614 0.285  -1.311 2.905  0.246  -1.282 C8  A1A9V 15 
A1A9V N1  N2  N 0 1 N N N N N N 15.035 0.935  1.685  -0.179 -0.692 0.411  N1  A1A9V 16 
A1A9V N3  N3  N 0 1 Y N N N N N 15.167 0.986  5.886  -3.724 0.224  -1.435 N3  A1A9V 17 
A1A9V N4  N4  N 0 1 Y N N N N N 15.687 3.364  5.610  -4.171 1.698  0.519  N4  A1A9V 18 
A1A9V N5  N5  N 0 1 N N N N N N 12.436 0.577  -0.109 2.546  -0.008 0.119  N5  A1A9V 19 
A1A9V O1  O1  O 0 1 N N N N N N 15.420 -2.307 0.024  0.415  -3.322 1.462  O1  A1A9V 20 
A1A9V H6  H1  H 0 1 N N N N N N 13.788 -0.802 -0.934 2.174  -1.646 1.380  H6  A1A9V 21 
A1A9V H5  H2  H 0 1 N N N N N N 14.389 0.887  -0.815 2.856  -2.059 -0.211 H5  A1A9V 22 
A1A9V H11 H3  H 0 1 N N N N N N 10.492 2.838  -1.608 4.457  3.259  -0.661 H11 A1A9V 23 
A1A9V H12 H4  H 0 1 N N N N N N 9.044  2.524  -0.592 5.214  1.655  -0.818 H12 A1A9V 24 
A1A9V H20 H5  H 0 1 N N N N N N 16.081 5.284  4.621  -3.765 2.652  2.436  H20 A1A9V 25 
A1A9V H3  H6  H 0 1 N N N N N N 16.367 -1.355 1.582  -0.735 -3.195 -0.249 H3  A1A9V 26 
A1A9V H4  H7  H 0 1 N N N N N N 16.486 -0.549 -0.019 0.936  -3.760 -0.488 H4  A1A9V 27 
A1A9V H18 H8  H 0 1 N N N N N N 14.716 -1.004 5.655  -3.082 -1.068 -2.911 H18 A1A9V 28 
A1A9V H19 H9  H 0 1 N N N N N N 15.740 3.941  2.373  -1.523 1.321  2.392  H19 A1A9V 29 
A1A9V H1  H10 H 0 1 N N N N N N 13.923 -0.851 1.643  0.743  -1.462 -1.309 H1  A1A9V 30 
A1A9V H7  H11 H 0 1 N N N N N N 12.938 2.179  1.178  4.537  -0.194 0.761  H7  A1A9V 31 
A1A9V H8  H12 H 0 1 N N N N N N 12.805 2.610  -0.560 3.356  0.138  2.051  H8  A1A9V 32 
A1A9V H9  H13 H 0 1 N N N N N N 10.918 3.561  0.714  4.743  2.141  1.555  H9  A1A9V 33 
A1A9V H10 H14 H 0 1 N N N N N N 10.483 1.928  1.322  3.028  2.428  1.170  H10 A1A9V 34 
A1A9V H13 H15 H 0 1 N N N N N N 9.616  0.586  -2.083 2.259  2.302  -1.242 H13 A1A9V 35 
A1A9V H14 H16 H 0 1 N N N N N N 9.686  0.165  -0.338 3.444  1.929  -2.517 H14 A1A9V 36 
A1A9V H16 H17 H 0 1 N N N N N N 11.621 -0.800 -1.491 2.087  -0.070 -1.930 H16 A1A9V 37 
A1A9V H15 H18 H 0 1 N N N N N N 12.053 0.803  -2.176 3.805  -0.314 -1.534 H15 A1A9V 38 
A1A9V H17 H19 H 0 1 N N N N N N 15.963 1.120  1.362  0.049  -0.295 1.265  H17 A1A9V 39 
A1A9V H21 H20 H 0 1 N N N N N N 15.768 3.619  6.574  -5.040 2.070  0.306  H21 A1A9V 40 
A1A9V H2  H22 H 0 1 N N N N N N 16.184 -2.832 -0.184 0.150  -4.215 1.721  H2  A1A9V 41 
# 
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 
A1A9V C8  C7  SING N N 1  
A1A9V C8  N5  SING N N 2  
A1A9V C7  C6  SING N N 3  
A1A9V C6  C5  SING N N 4  
A1A9V C3  N5  SING N N 5  
A1A9V C3  C2  SING N N 6  
A1A9V N5  C4  SING N N 7  
A1A9V O1  C1  SING N N 8  
A1A9V C4  C5  SING N N 9  
A1A9V C1  C2  SING N N 10 
A1A9V C2  N1  SING N N 11 
A1A9V N1  C9  SING N N 12 
A1A9V C9  C12 DOUB Y N 13 
A1A9V C9  N2  SING Y N 14 
A1A9V C13 C12 SING Y N 15 
A1A9V C13 C14 DOUB Y N 16 
A1A9V C12 C11 SING Y N 17 
A1A9V N2  C10 DOUB Y N 18 
A1A9V C14 N4  SING Y N 19 
A1A9V C10 N3  SING Y N 20 
A1A9V C11 N4  SING Y N 21 
A1A9V C11 N3  DOUB Y N 22 
A1A9V C3  H6  SING N N 23 
A1A9V C3  H5  SING N N 24 
A1A9V C6  H11 SING N N 25 
A1A9V C6  H12 SING N N 26 
A1A9V C14 H20 SING N N 27 
A1A9V C1  H3  SING N N 28 
A1A9V C1  H4  SING N N 29 
A1A9V C10 H18 SING N N 30 
A1A9V C13 H19 SING N N 31 
A1A9V C2  H1  SING N N 32 
A1A9V C4  H7  SING N N 33 
A1A9V C4  H8  SING N N 34 
A1A9V C5  H9  SING N N 35 
A1A9V C5  H10 SING N N 36 
A1A9V C7  H13 SING N N 37 
A1A9V C7  H14 SING N N 38 
A1A9V C8  H16 SING N N 39 
A1A9V C8  H15 SING N N 40 
A1A9V N1  H17 SING N N 41 
A1A9V N4  H21 SING N N 42 
A1A9V O1  H2  SING N N 43 
# 
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 
A1A9V SMILES           ACDLabs              14.52   "OCC(Nc1ncnc2[NH]ccc21)CN1CCCCC1"                                                                                                      
A1A9V InChI            InChI                1.06    "InChI=1S/C14H21N5O/c20-9-11(8-19-6-2-1-3-7-19)18-14-12-4-5-15-13(12)16-10-17-14/h4-5,10-11,20H,1-3,6-9H2,(H2,15,16,17,18)/t11-/m0/s1" 
A1A9V InChIKey         InChI                1.06    YEEGJHOSBGROQX-NSHDSACASA-N                                                                                                            
A1A9V SMILES_CANONICAL CACTVS               3.385   "OC[C@H](CN1CCCCC1)Nc2ncnc3[nH]ccc23"                                                                                                  
A1A9V SMILES           CACTVS               3.385   "OC[CH](CN1CCCCC1)Nc2ncnc3[nH]ccc23"                                                                                                   
A1A9V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@@H](CN3CCCCC3)CO"                                                                                               
A1A9V SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC(CN3CCCCC3)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 
A1A9V "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"   
A1A9V "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-piperidin-1-yl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-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 
A1A9V "Create component" 2024-09-24 RCSB 
A1A9V "Initial release"  2025-06-11 RCSB 
# 
