data_A1A80
# 
_chem_comp.id                                    A1A80 
_chem_comp.name                                  "(2S)-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                     A1A80 
_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 
A1A80 N2  N1  N 0 1 Y N N N N N 14.839 -0.101 3.886  -1.774 -0.668 -1.517 N2  A1A80 1  
A1A80 C3  C1  C 0 1 N N N N N N 14.181 -0.136 -0.454 1.699  -2.063 0.453  C3  A1A80 2  
A1A80 C6  C2  C 0 1 Y N N N N N 10.458 0.456  -1.436 3.924  0.576  -1.074 C6  A1A80 3  
A1A80 C9  C3  C 0 1 Y N N N N N 12.469 1.780  -0.033 2.302  0.265  1.145  C9  A1A80 4  
A1A80 C12 C4  C 0 1 Y N N N N N 15.356 2.169  5.272  -3.334 1.237  -0.386 C12 A1A80 5  
A1A80 C14 C5  C 0 1 Y N N N N N 15.652 3.659  3.566  -2.341 1.258  1.683  C14 A1A80 6  
A1A80 C1  C6  C 0 1 N N N N N N 16.027 -1.257 0.959  -0.370 -3.346 -0.108 C1  A1A80 7  
A1A80 C10 C7  C 0 1 Y N N N N N 15.070 1.032  3.139  -1.512 -0.346 -0.254 C10 A1A80 8  
A1A80 C11 C8  C 0 1 Y N N N N N 14.879 -0.031 5.256  -2.753 -0.080 -2.181 C11 A1A80 9  
A1A80 C13 C9  C 0 1 Y N N N N N 15.351 2.264  3.835  -2.302 0.637  0.360  C13 A1A80 10 
A1A80 C15 C10 C 0 1 Y N N N N N 15.811 4.311  4.782  -3.343 2.152  1.663  C15 A1A80 11 
A1A80 C2  C11 C 0 1 N N S N N N 14.720 -0.365 1.022  0.328  -1.990 -0.222 C2  A1A80 12 
A1A80 C4  C12 C 0 1 Y N N N N N 12.779 0.521  -0.593 2.437  -0.767 0.235  C4  A1A80 13 
A1A80 C5  C13 C 0 1 Y N N N N N 11.733 -0.112 -1.290 3.248  -0.612 -0.873 C5  A1A80 14 
A1A80 C7  C14 C 0 1 Y N N N N N 10.206 1.704  -0.860 3.790  1.611  -0.164 C7  A1A80 15 
A1A80 C8  C15 C 0 1 Y N N N N N 11.207 2.379  -0.151 2.978  1.454  0.946  C8  A1A80 16 
A1A80 F1  F1  F 0 1 N N N N N N 8.990  2.256  -0.991 4.451  2.773  -0.359 F1  A1A80 17 
A1A80 N1  N2  N 0 1 N N N N N N 15.020 0.898  1.750  -0.486 -0.965 0.438  N1  A1A80 18 
A1A80 N3  N3  N 0 1 Y N N N N N 15.123 1.046  6.006  -3.518 0.846  -1.645 N3  A1A80 19 
A1A80 N4  N4  N 0 1 Y N N N N N 15.635 3.400  5.785  -3.945 2.148  0.431  N4  A1A80 20 
A1A80 O1  O1  O 0 1 N N N N N N 15.723 -2.404 0.225  -0.431 -3.737 1.265  O1  A1A80 21 
A1A80 H5  H1  H 0 1 N N N N N N 14.139 -1.117 -0.949 1.570  -2.233 1.522  H5  A1A80 22 
A1A80 H6  H2  H 0 1 N N N N N N 14.904 0.508  -0.976 2.272  -2.885 0.022  H6  A1A80 23 
A1A80 H8  H3  H 0 1 N N N N N N 9.685  -0.062 -1.984 4.561  0.696  -1.938 H8  A1A80 24 
A1A80 H10 H4  H 0 1 N N N N N N 13.240 2.306  0.511  1.668  0.142  2.011  H10 A1A80 25 
A1A80 H13 H5  H 0 1 N N N N N N 15.737 4.111  2.589  -1.689 1.039  2.516  H13 A1A80 26 
A1A80 H3  H6  H 0 1 N N N N N N 16.340 -1.535 1.976  -1.381 -3.270 -0.509 H3  A1A80 27 
A1A80 H4  H7  H 0 1 N N N N N N 16.837 -0.700 0.465  0.190  -4.091 -0.674 H4  A1A80 28 
A1A80 H12 H8  H 0 1 N N N N N N 14.692 -0.952 5.788  -2.932 -0.371 -3.205 H12 A1A80 29 
A1A80 H14 H9  H 0 1 N N N N N N 16.035 5.359  4.913  -3.632 2.779  2.493  H14 A1A80 30 
A1A80 H1  H10 H 0 1 N N N N N N 13.954 -0.927 1.577  0.454  -1.732 -1.273 H1  A1A80 31 
A1A80 H7  H11 H 0 1 N N N N N N 11.920 -1.079 -1.733 3.353  -1.419 -1.583 H7  A1A80 32 
A1A80 H9  H12 H 0 1 N N N N N N 11.011 3.342  0.296  2.872  2.261  1.656  H9  A1A80 33 
A1A80 H11 H13 H 0 1 N N N N N N 15.920 1.187  1.422  -0.305 -0.721 1.359  H11 A1A80 34 
A1A80 H15 H14 H 0 1 N N N N N N 15.702 3.608  6.761  -4.694 2.709  0.177  H15 A1A80 35 
A1A80 H2  H15 H 0 1 N N N N N N 16.492 -2.959 0.171  -0.862 -4.590 1.412  H2  A1A80 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 
A1A80 C6  C5  DOUB Y N 1  
A1A80 C6  C7  SING Y N 2  
A1A80 C5  C4  SING Y N 3  
A1A80 F1  C7  SING N N 4  
A1A80 C7  C8  DOUB Y N 5  
A1A80 C4  C3  SING N N 6  
A1A80 C4  C9  DOUB Y N 7  
A1A80 C3  C2  SING N N 8  
A1A80 C8  C9  SING Y N 9  
A1A80 O1  C1  SING N N 10 
A1A80 C1  C2  SING N N 11 
A1A80 C2  N1  SING N N 12 
A1A80 N1  C10 SING N N 13 
A1A80 C10 C13 DOUB Y N 14 
A1A80 C10 N2  SING Y N 15 
A1A80 C14 C13 SING Y N 16 
A1A80 C14 C15 DOUB Y N 17 
A1A80 C13 C12 SING Y N 18 
A1A80 N2  C11 DOUB Y N 19 
A1A80 C15 N4  SING Y N 20 
A1A80 C11 N3  SING Y N 21 
A1A80 C12 N4  SING Y N 22 
A1A80 C12 N3  DOUB Y N 23 
A1A80 C3  H5  SING N N 24 
A1A80 C3  H6  SING N N 25 
A1A80 C6  H8  SING N N 26 
A1A80 C9  H10 SING N N 27 
A1A80 C14 H13 SING N N 28 
A1A80 C1  H3  SING N N 29 
A1A80 C1  H4  SING N N 30 
A1A80 C11 H12 SING N N 31 
A1A80 C15 H14 SING N N 32 
A1A80 C2  H1  SING N N 33 
A1A80 C5  H7  SING N N 34 
A1A80 C8  H9  SING N N 35 
A1A80 N1  H11 SING N N 36 
A1A80 N4  H15 SING N N 37 
A1A80 O1  H2  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 
A1A80 SMILES           ACDLabs              14.52   "Fc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21"                                                                                                  
A1A80 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-/m0/s1" 
A1A80 InChIKey         InChI                1.06    NONWZFNTVFFCMW-LBPRGKRZSA-N                                                                                                           
A1A80 SMILES_CANONICAL CACTVS               3.385   "OC[C@H](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23"                                                                                              
A1A80 SMILES           CACTVS               3.385   "OC[CH](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23"                                                                                               
A1A80 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C[C@@H](CO)Nc2c3cc[nH]c3ncn2)F"                                                                                             
A1A80 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 
A1A80 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"     
A1A80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-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 
A1A80 "Create component" 2024-09-21 RCSB 
A1A80 "Initial release"  2025-06-11 RCSB 
# 
