data_A1A93
# 
_chem_comp.id                                    A1A93 
_chem_comp.name                                  "(2R)-3-(4-iodophenyl)-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 I N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-24 
_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                        394.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A93 
_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        7HEO 
_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 
A1A93 O1  O1  O 0 1 N N N N N N 15.868 -2.522 0.280  3.705  3.515  -1.063 O1  A1A93 1  
A1A93 C1  C1  C 0 1 N N N N N N 16.156 -1.317 0.940  3.410  3.131  0.282  C1  A1A93 2  
A1A93 C2  C2  C 0 1 N N R N N N 15.034 -0.244 0.611  2.187  2.212  0.294  C2  A1A93 3  
A1A93 C3  C3  C 0 1 N N N N N N 13.576 -0.894 0.701  1.021  2.906  -0.412 C3  A1A93 4  
A1A93 C4  C4  C 0 1 Y N N N N N 12.434 -0.219 -0.110 -0.216 2.055  -0.294 C4  A1A93 5  
A1A93 C5  C5  C 0 1 Y N N N N N 12.047 1.130  0.062  -1.070 2.221  0.781  C5  A1A93 6  
A1A93 C6  C6  C 0 1 Y N N N N N 10.998 1.725  -0.683 -2.205 1.440  0.890  C6  A1A93 7  
A1A93 C7  C7  C 0 1 Y N N N N N 10.317 0.955  -1.615 -2.487 0.491  -0.076 C7  A1A93 8  
A1A93 C8  C8  C 0 1 Y N N N N N 10.649 -0.372 -1.820 -1.633 0.325  -1.151 C8  A1A93 9  
A1A93 C10 C9  C 0 1 Y N N N N N 15.179 1.002  2.900  3.126  -0.069 0.277  C10 A1A93 10 
A1A93 C11 C10 C 0 1 Y N N N N N 14.918 -0.136 4.983  4.022  -0.935 2.219  C11 A1A93 11 
A1A93 C12 C11 C 0 1 Y N N N N N 15.361 2.062  5.074  4.059  -2.298 0.365  C12 A1A93 12 
A1A93 C13 C12 C 0 1 Y N N N N N 15.411 2.210  3.644  3.435  -1.274 -0.372 C13 A1A93 13 
A1A93 C14 C13 C 0 1 Y N N N N N 15.701 3.611  3.417  3.266  -1.793 -1.728 C14 A1A93 14 
A1A93 C15 C14 C 0 1 Y N N N N N 15.806 4.229  4.663  3.772  -3.038 -1.733 C15 A1A93 15 
A1A93 C9  C15 C 0 1 Y N N N N N 11.697 -0.936 -1.065 -0.501 1.110  -1.263 C9  A1A93 16 
A1A93 I1  I1  I 0 1 N N N N N N 8.791  1.774  -2.719 -4.206 -0.694 0.090  I1  A1A93 17 
A1A93 N1  N1  N 0 1 N N N N N N 15.194 0.964  1.475  2.508  0.964  -0.403 N1  A1A93 18 
A1A93 N2  N2  N 0 1 Y N N N N N 14.934 -0.161 3.596  3.437  0.052  1.564  N2  A1A93 19 
A1A93 N3  N3  N 0 1 Y N N N N N 15.119 0.922  5.796  4.330  -2.080 1.652  N3  A1A93 20 
A1A93 N4  N4  N 0 1 Y N N N N N 15.601 3.281  5.637  4.249  -3.351 -0.486 N4  A1A93 21 
A1A93 H2  H1  H 0 1 N N N N N N 16.542 -3.162 0.479  4.471  4.099  -1.146 H2  A1A93 22 
A1A93 H3  H2  H 0 1 N N N N N N 16.186 -1.493 2.025  4.265  2.604  0.705  H3  A1A93 23 
A1A93 H4  H3  H 0 1 N N N N N N 17.133 -0.940 0.602  3.202  4.021  0.876  H4  A1A93 24 
A1A93 H1  H4  H 0 1 N N N N N N 15.181 0.063  -0.435 1.909  1.992  1.324  H1  A1A93 25 
A1A93 H6  H5  H 0 1 N N N N N N 13.277 -0.885 1.760  0.840  3.876  0.052  H6  A1A93 26 
A1A93 H5  H6  H 0 1 N N N N N N 13.657 -1.934 0.351  1.266  3.047  -1.465 H5  A1A93 27 
A1A93 H7  H7  H 0 1 N N N N N N 12.572 1.731  0.790  -0.850 2.962  1.535  H7  A1A93 28 
A1A93 H8  H8  H 0 1 N N N N N N 10.733 2.760  -0.528 -2.871 1.570  1.730  H8  A1A93 29 
A1A93 H9  H9  H 0 1 N N N N N N 10.114 -0.966 -2.546 -1.853 -0.416 -1.906 H9  A1A93 30 
A1A93 H12 H10 H 0 1 N N N N N N 14.721 -1.079 5.472  4.258  -0.795 3.264  H12 A1A93 31 
A1A93 H13 H11 H 0 1 N N N N N N 15.815 4.091  2.456  2.821  -1.276 -2.565 H13 A1A93 32 
A1A93 H14 H12 H 0 1 N N N N N N 16.013 5.275  4.834  3.799  -3.693 -2.591 H14 A1A93 33 
A1A93 H10 H13 H 0 1 N N N N N N 11.946 -1.974 -1.230 0.166  0.980  -2.102 H10 A1A93 34 
A1A93 H11 H14 H 0 1 N N N N N N 16.078 1.353  1.215  2.286  0.863  -1.342 H11 A1A93 35 
A1A93 H15 H15 H 0 1 N N N N N N 15.625 3.460  6.621  4.660  -4.195 -0.244 H15 A1A93 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 
A1A93 I1  C7  SING N N 1  
A1A93 C8  C7  DOUB Y N 2  
A1A93 C8  C9  SING Y N 3  
A1A93 C7  C6  SING Y N 4  
A1A93 C9  C4  DOUB Y N 5  
A1A93 C6  C5  DOUB Y N 6  
A1A93 C4  C5  SING Y N 7  
A1A93 C4  C3  SING N N 8  
A1A93 O1  C1  SING N N 9  
A1A93 C2  C3  SING N N 10 
A1A93 C2  C1  SING N N 11 
A1A93 C2  N1  SING N N 12 
A1A93 N1  C10 SING N N 13 
A1A93 C10 N2  DOUB Y N 14 
A1A93 C10 C13 SING Y N 15 
A1A93 C14 C13 SING Y N 16 
A1A93 C14 C15 DOUB Y N 17 
A1A93 N2  C11 SING Y N 18 
A1A93 C13 C12 DOUB Y N 19 
A1A93 C15 N4  SING Y N 20 
A1A93 C11 N3  DOUB Y N 21 
A1A93 C12 N4  SING Y N 22 
A1A93 C12 N3  SING Y N 23 
A1A93 O1  H2  SING N N 24 
A1A93 C1  H3  SING N N 25 
A1A93 C1  H4  SING N N 26 
A1A93 C2  H1  SING N N 27 
A1A93 C3  H6  SING N N 28 
A1A93 C3  H5  SING N N 29 
A1A93 C5  H7  SING N N 30 
A1A93 C6  H8  SING N N 31 
A1A93 C8  H9  SING N N 32 
A1A93 C11 H12 SING N N 33 
A1A93 C14 H13 SING N N 34 
A1A93 C15 H14 SING N N 35 
A1A93 C9  H10 SING N N 36 
A1A93 N1  H11 SING N N 37 
A1A93 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 
A1A93 SMILES           ACDLabs              14.52   "Ic1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21"                                                                                                  
A1A93 InChI            InChI                1.06    "InChI=1S/C15H15IN4O/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" 
A1A93 InChIKey         InChI                1.06    PKRIPSANROCQGA-GFCCVEGCSA-N                                                                                                           
A1A93 SMILES_CANONICAL CACTVS               3.385   "OC[C@@H](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23"                                                                                             
A1A93 SMILES           CACTVS               3.385   "OC[CH](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23"                                                                                               
A1A93 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C[C@H](CO)Nc2c3cc[nH]c3ncn2)I"                                                                                              
A1A93 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CC(CO)Nc2c3cc[nH]c3ncn2)I"                                                                                                  
# 
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 
A1A93 "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"     
A1A93 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-3-(4-iodophenyl)-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 
A1A93 "Create component" 2024-09-24 RCSB 
A1A93 "Initial release"  2025-06-11 RCSB 
# 
