data_A1A8Z
# 
_chem_comp.id                                    A1A8Z 
_chem_comp.name                                  "(2R)-3-(4-fluorophenyl)-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                               "C15 H15 F N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-21 
_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                        286.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8Z 
_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        7HDR 
_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 
A1A8Z O1  O1  O 0 1 N N N N N N 15.456 -2.528 0.254  -0.428 3.743  1.258  O1  A1A8Z 1  
A1A8Z C1  C1  C 0 1 N N N N N N 15.803 -1.504 1.144  -0.366 3.348  -0.115 C1  A1A8Z 2  
A1A8Z C2  C2  C 0 1 N N R N N N 14.863 -0.280 0.811  0.331  1.991  -0.224 C2  A1A8Z 3  
A1A8Z C3  C3  C 0 1 N N N N N N 13.343 -0.746 0.895  1.702  2.065  0.452  C3  A1A8Z 4  
A1A8Z C4  C4  C 0 1 Y N N N N N 12.312 0.164  0.239  2.438  0.768  0.238  C4  A1A8Z 5  
A1A8Z C5  C5  C 0 1 Y N N N N N 11.501 -0.271 -0.826 2.297  -0.264 1.146  C5  A1A8Z 6  
A1A8Z C6  C6  C 0 1 Y N N N N N 10.558 0.546  -1.437 2.968  -1.456 0.948  C6  A1A8Z 7  
A1A8Z C7  C7  C 0 1 Y N N N N N 10.385 1.853  -0.999 3.781  -1.616 -0.161 C7  A1A8Z 8  
A1A8Z C8  C8  C 0 1 Y N N N N N 11.163 2.324  0.050  3.921  -0.582 -1.070 C8  A1A8Z 9  
A1A8Z C10 C9  C 0 1 Y N N N N N 15.174 0.997  3.080  -1.510 0.349  -0.254 C10 A1A8Z 10 
A1A8Z C11 C10 C 0 1 Y N N N N N 14.886 -0.050 5.176  -2.742 0.071  -2.185 C11 A1A8Z 11 
A1A8Z C12 C11 C 0 1 Y N N N N N 15.384 2.127  5.255  -3.329 -1.238 -0.386 C12 A1A8Z 12 
A1A8Z C13 C12 C 0 1 Y N N N N N 15.440 2.229  3.788  -2.302 -0.633 0.361  C13 A1A8Z 13 
A1A8Z C14 C13 C 0 1 Y N N N N N 15.766 3.616  3.540  -2.346 -1.246 1.688  C14 A1A8Z 14 
A1A8Z C15 C14 C 0 1 Y N N N N N 15.894 4.303  4.762  -3.347 -2.141 1.668  C15 A1A8Z 15 
A1A8Z C9  C15 C 0 1 Y N N N N N 12.100 1.493  0.646  3.250  0.609  -0.870 C9  A1A8Z 16 
A1A8Z F1  F1  F 0 1 N N N N N N 9.494  2.640  -1.568 4.438  -2.781 -0.356 F1  A1A8Z 17 
A1A8Z N1  N1  N 0 1 N N N N N N 15.188 0.919  1.676  -0.484 0.969  0.437  N1  A1A8Z 18 
A1A8Z N2  N2  N 0 1 Y N N N N N 14.897 -0.135 3.797  -1.767 0.664  -1.520 N2  A1A8Z 19 
A1A8Z N3  N3  N 0 1 Y N N N N N 15.113 1.015  5.935  -3.509 -0.854 -1.648 N3  A1A8Z 20 
A1A8Z N4  N4  N 0 1 Y N N N N N 15.660 3.368  5.704  -3.942 -2.146 0.433  N4  A1A8Z 21 
A1A8Z H2  H1  H 0 1 N N N N N N 16.000 -3.289 0.419  -0.858 4.596  1.402  H2  A1A8Z 22 
A1A8Z H4  H2  H 0 1 N N N N N N 15.645 -1.833 2.182  -1.377 3.271  -0.516 H4  A1A8Z 23 
A1A8Z H3  H3  H 0 1 N N N N N N 16.857 -1.222 1.006  0.195  4.091  -0.681 H3  A1A8Z 24 
A1A8Z H1  H4  H 0 1 N N N N N N 15.055 -0.002 -0.236 0.458  1.731  -1.275 H1  A1A8Z 25 
A1A8Z H5  H5  H 0 1 N N N N N N 13.080 -0.835 1.959  2.276  2.885  0.019  H5  A1A8Z 26 
A1A8Z H6  H6  H 0 1 N N N N N N 13.270 -1.733 0.415  1.571  2.237  1.520  H6  A1A8Z 27 
A1A8Z H7  H7  H 0 1 N N N N N N 11.617 -1.283 -1.184 1.663  -0.139 2.011  H7  A1A8Z 28 
A1A8Z H8  H8  H 0 1 N N N N N N 9.960  0.165  -2.252 2.858  -2.262 1.658  H8  A1A8Z 29 
A1A8Z H9  H9  H 0 1 N N N N N N 11.039 3.337  0.402  4.556  -0.705 -1.936 H9  A1A8Z 30 
A1A8Z H12 H10 H 0 1 N N N N N N 14.665 -0.966 5.703  -2.917 0.357  -3.212 H12 A1A8Z 31 
A1A8Z H13 H11 H 0 1 N N N N N N 15.892 4.059  2.563  -1.698 -1.022 2.522  H13 A1A8Z 32 
A1A8Z H14 H12 H 0 1 N N N N N N 16.128 5.347  4.911  -3.638 -2.765 2.500  H14 A1A8Z 33 
A1A8Z H10 H13 H 0 1 N N N N N N 12.693 1.884  1.459  3.356  1.415  -1.582 H10 A1A8Z 34 
A1A8Z H11 H14 H 0 1 N N N N N N 16.119 1.175  1.416  -0.305 0.726  1.359  H11 A1A8Z 35 
A1A8Z H15 H15 H 0 1 N N N N N N 15.689 3.582  6.680  -4.689 -2.709 0.178  H15 A1A8Z 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 
A1A8Z F1  C7  SING N N 1  
A1A8Z C6  C7  DOUB Y N 2  
A1A8Z C6  C5  SING Y N 3  
A1A8Z C7  C8  SING Y N 4  
A1A8Z C5  C4  DOUB Y N 5  
A1A8Z C8  C9  DOUB Y N 6  
A1A8Z C4  C9  SING Y N 7  
A1A8Z C4  C3  SING N N 8  
A1A8Z O1  C1  SING N N 9  
A1A8Z C2  C3  SING N N 10 
A1A8Z C2  C1  SING N N 11 
A1A8Z C2  N1  SING N N 12 
A1A8Z N1  C10 SING N N 13 
A1A8Z C10 C13 DOUB Y N 14 
A1A8Z C10 N2  SING Y N 15 
A1A8Z C14 C13 SING Y N 16 
A1A8Z C14 C15 DOUB Y N 17 
A1A8Z C13 C12 SING Y N 18 
A1A8Z N2  C11 DOUB Y N 19 
A1A8Z C15 N4  SING Y N 20 
A1A8Z C11 N3  SING Y N 21 
A1A8Z C12 N4  SING Y N 22 
A1A8Z C12 N3  DOUB Y N 23 
A1A8Z O1  H2  SING N N 24 
A1A8Z C1  H4  SING N N 25 
A1A8Z C1  H3  SING N N 26 
A1A8Z C2  H1  SING N N 27 
A1A8Z C3  H5  SING N N 28 
A1A8Z C3  H6  SING N N 29 
A1A8Z C5  H7  SING N N 30 
A1A8Z C6  H8  SING N N 31 
A1A8Z C8  H9  SING N N 32 
A1A8Z C11 H12 SING N N 33 
A1A8Z C14 H13 SING N N 34 
A1A8Z C15 H14 SING N N 35 
A1A8Z C9  H10 SING N N 36 
A1A8Z N1  H11 SING N N 37 
A1A8Z N4  H15 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 
A1A8Z SMILES           ACDLabs              14.52   "Fc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21"                                                                                                  
A1A8Z InChI            InChI                1.06    "InChI=1S/C15H15FN4O/c16-11-3-1-10(2-4-11)7-12(8-21)20-15-13-5-6-17-14(13)18-9-19-15/h1-6,9,12,21H,7-8H2,(H2,17,18,19,20)/t12-/m1/s1" 
A1A8Z InChIKey         InChI                1.06    NONWZFNTVFFCMW-GFCCVEGCSA-N                                                                                                           
A1A8Z SMILES_CANONICAL CACTVS               3.385   "OC[C@@H](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23"                                                                                             
A1A8Z SMILES           CACTVS               3.385   "OC[CH](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23"                                                                                               
A1A8Z SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C[C@H](CO)Nc2c3cc[nH]c3ncn2)F"                                                                                              
A1A8Z SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CC(CO)Nc2c3cc[nH]c3ncn2)F"                                                                                                  
# 
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 
A1A8Z "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"     
A1A8Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-3-(4-fluorophenyl)-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 
A1A8Z "Create component" 2024-09-21 RCSB 
A1A8Z "Initial release"  2025-06-11 RCSB 
# 
