data_A1A94
# 
_chem_comp.id                                    A1A94 
_chem_comp.name                                  "(2S)-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                     A1A94 
_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 
A1A94 N2  N1  N 0 1 Y N N N N N 14.832 -0.252 3.739  -3.435 0.054  1.565  N2  A1A94 1  
A1A94 C3  C1  C 0 1 N N N N N N 14.238 -0.170 -0.527 -1.017 2.905  -0.414 C3  A1A94 2  
A1A94 C6  C2  C 0 1 Y N N N N N 10.722 -0.071 -1.960 2.208  1.439  0.889  C6  A1A94 3  
A1A94 C9  C3  C 0 1 Y N N N N N 12.423 1.601  -0.495 0.501  1.103  -1.259 C9  A1A94 4  
A1A94 C12 C4  C 0 1 Y N N N N N 15.343 2.055  5.115  -4.069 -2.292 0.366  C12 A1A94 5  
A1A94 C14 C5  C 0 1 Y N N N N N 15.593 3.502  3.371  -3.273 -1.792 -1.727 C14 A1A94 6  
A1A94 C1  C6  C 0 1 N N N N N N 15.977 -1.311 0.902  -3.407 3.132  0.280  C1  A1A94 7  
A1A94 C10 C7  C 0 1 Y N N N N N 15.046 0.898  3.028  -3.124 -0.069 0.278  C10 A1A94 8  
A1A94 C11 C8  C 0 1 Y N N N N N 14.890 -0.160 5.102  -4.027 -0.929 2.220  C11 A1A94 9  
A1A94 C13 C9  C 0 1 Y N N N N N 15.316 2.134  3.693  -3.439 -1.272 -0.371 C13 A1A94 10 
A1A94 C15 C10 C 0 1 Y N N N N N 15.767 4.202  4.548  -3.785 -3.033 -1.732 C15 A1A94 11 
A1A94 C2  C11 C 0 1 N N S N N N 14.677 -0.451 0.938  -2.184 2.212  0.293  C2  A1A94 12 
A1A94 C4  C12 C 0 1 Y N N N N N 12.856 0.327  -0.868 0.220  2.052  -0.295 C4  A1A94 13 
A1A94 C5  C13 C 0 1 Y N N N N N 12.003 -0.503 -1.605 1.073  2.220  0.780  C5  A1A94 14 
A1A94 C7  C14 C 0 1 Y N N N N N 10.344 1.186  -1.558 2.490  0.489  -0.076 C7  A1A94 15 
A1A94 C8  C15 C 0 1 Y N N N N N 11.147 2.031  -0.839 1.635  0.321  -1.150 C8  A1A94 16 
A1A94 I1  I1  I 0 1 N N N N N N 8.523  1.800  -2.079 4.210  -0.695 0.090  I1  A1A94 17 
A1A94 N1  N2  N 0 1 N N N N N N 14.990 0.818  1.644  -2.505 0.964  -0.403 N1  A1A94 18 
A1A94 N3  N3  N 0 1 Y N N N N N 15.129 0.931  5.849  -4.341 -2.073 1.652  N3  A1A94 19 
A1A94 N4  N4  N 0 1 Y N N N N N 15.620 3.314  5.625  -4.265 -3.343 -0.486 N4  A1A94 20 
A1A94 O1  O1  O 0 1 N N N N N N 15.643 -2.480 0.225  -3.701 3.514  -1.065 O1  A1A94 21 
A1A94 H5  H1  H 0 1 N N N N N N 14.368 -1.116 -1.074 -1.262 3.045  -1.467 H5  A1A94 22 
A1A94 H6  H2  H 0 1 N N N N N N 14.940 0.580  -0.920 -0.836 3.875  0.049  H6  A1A94 23 
A1A94 H8  H3  H 0 1 N N N N N N 10.055 -0.702 -2.529 2.877  1.573  1.726  H8  A1A94 24 
A1A94 H10 H4  H 0 1 N N N N N N 13.080 2.253  0.061  -0.167 0.972  -2.099 H10 A1A94 25 
A1A94 H13 H5  H 0 1 N N N N N N 15.655 3.916  2.375  -2.824 -1.277 -2.563 H13 A1A94 26 
A1A94 H4  H6  H 0 1 N N N N N N 16.311 -1.543 1.924  -4.262 2.606  0.703  H4  A1A94 27 
A1A94 H3  H7  H 0 1 N N N N N N 16.776 -0.775 0.368  -3.198 4.022  0.873  H3  A1A94 28 
A1A94 H12 H8  H 0 1 N N N N N N 14.723 -1.078 5.646  -4.262 -0.788 3.264  H12 A1A94 29 
A1A94 H14 H9  H 0 1 N N N N N N 15.981 5.258  4.627  -3.814 -3.689 -2.590 H14 A1A94 30 
A1A94 H1  H10 H 0 1 N N N N N N 13.883 -1.002 1.464  -1.906 1.992  1.323  H1  A1A94 31 
A1A94 H7  H11 H 0 1 N N N N N N 12.338 -1.486 -1.902 0.853  2.961  1.533  H7  A1A94 32 
A1A94 H9  H12 H 0 1 N N N N N N 10.796 3.010  -0.546 1.854  -0.421 -1.904 H9  A1A94 33 
A1A94 H11 H13 H 0 1 N N N N N N 15.887 1.109  1.311  -2.284 0.861  -1.342 H11 A1A94 34 
A1A94 H15 H14 H 0 1 N N N N N N 15.701 3.549  6.594  -4.682 -4.185 -0.244 H15 A1A94 35 
A1A94 H2  H15 H 0 1 N N N N N N 16.405 -3.045 0.174  -4.467 4.099  -1.150 H2  A1A94 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 
A1A94 I1  C7  SING N N 1  
A1A94 C6  C5  DOUB Y N 2  
A1A94 C6  C7  SING Y N 3  
A1A94 C5  C4  SING Y N 4  
A1A94 C7  C8  DOUB Y N 5  
A1A94 C4  C3  SING N N 6  
A1A94 C4  C9  DOUB Y N 7  
A1A94 C8  C9  SING Y N 8  
A1A94 C3  C2  SING N N 9  
A1A94 O1  C1  SING N N 10 
A1A94 C1  C2  SING N N 11 
A1A94 C2  N1  SING N N 12 
A1A94 N1  C10 SING N N 13 
A1A94 C10 C13 DOUB Y N 14 
A1A94 C10 N2  SING Y N 15 
A1A94 C14 C13 SING Y N 16 
A1A94 C14 C15 DOUB Y N 17 
A1A94 C13 C12 SING Y N 18 
A1A94 N2  C11 DOUB Y N 19 
A1A94 C15 N4  SING Y N 20 
A1A94 C11 N3  SING Y N 21 
A1A94 C12 N4  SING Y N 22 
A1A94 C12 N3  DOUB Y N 23 
A1A94 C3  H5  SING N N 24 
A1A94 C3  H6  SING N N 25 
A1A94 C6  H8  SING N N 26 
A1A94 C9  H10 SING N N 27 
A1A94 C14 H13 SING N N 28 
A1A94 C1  H4  SING N N 29 
A1A94 C1  H3  SING N N 30 
A1A94 C11 H12 SING N N 31 
A1A94 C15 H14 SING N N 32 
A1A94 C2  H1  SING N N 33 
A1A94 C5  H7  SING N N 34 
A1A94 C8  H9  SING N N 35 
A1A94 N1  H11 SING N N 36 
A1A94 N4  H15 SING N N 37 
A1A94 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 
A1A94 SMILES           ACDLabs              14.52   "Ic1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21"                                                                                                  
A1A94 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-/m0/s1" 
A1A94 InChIKey         InChI                1.06    PKRIPSANROCQGA-LBPRGKRZSA-N                                                                                                           
A1A94 SMILES_CANONICAL CACTVS               3.385   "OC[C@H](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23"                                                                                              
A1A94 SMILES           CACTVS               3.385   "OC[CH](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23"                                                                                               
A1A94 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C[C@@H](CO)Nc2c3cc[nH]c3ncn2)I"                                                                                             
A1A94 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 
A1A94 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"     
A1A94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-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 
A1A94 "Create component" 2024-09-24 RCSB 
A1A94 "Initial release"  2025-06-11 RCSB 
# 
