data_A1A90
# 
_chem_comp.id                                    A1A90 
_chem_comp.name                                  "(2S)-3-(3,4-dimethylphenyl)-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                               "C17 H20 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                        296.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A90 
_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        7HEM 
_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 
A1A90 O1  O1  O 0 1 N N N N N N 15.697 -2.585 0.123  0.761  3.782  1.186  O1  A1A90 1  
A1A90 C1  C1  C 0 1 N N N N N N 8.750  1.981  -1.355 -4.402 -2.829 0.152  C1  A1A90 2  
A1A90 C2  C2  C 0 1 Y N N N N N 10.174 1.443  -1.192 -3.631 -1.539 0.267  C2  A1A90 3  
A1A90 C3  C3  C 0 1 Y N N N N N 11.117 2.114  -0.374 -2.740 -1.357 1.307  C3  A1A90 4  
A1A90 C4  C4  C 0 1 Y N N N N N 12.440 1.637  -0.215 -2.033 -0.174 1.413  C4  A1A90 5  
A1A90 C5  C5  C 0 1 Y N N N N N 12.875 0.452  -0.862 -2.218 0.828  0.478  C5  A1A90 6  
A1A90 C6  C6  C 0 1 N N N N N N 14.342 -0.089 -0.688 -1.447 2.118  0.594  C6  A1A90 7  
A1A90 C7  C7  C 0 1 N N S N N N 14.754 -0.468 0.814  -0.130 1.995  -0.175 C7  A1A90 8  
A1A90 C8  C8  C 0 1 N N N N N N 16.022 -1.408 0.798  0.595  3.343  -0.163 C8  A1A90 9  
A1A90 C10 C9  C 0 1 Y N N N N N 14.924 -0.173 5.257  2.784  -0.023 -2.275 C10 A1A90 10 
A1A90 C11 C10 C 0 1 Y N N N N N 15.358 2.013  5.141  3.462  -1.298 -0.484 C11 A1A90 11 
A1A90 C12 C11 C 0 1 Y N N N N N 15.309 2.068  3.724  2.496  -0.654 0.312  C12 A1A90 12 
A1A90 C13 C12 C 0 1 Y N N N N N 15.574 3.444  3.394  2.615  -1.235 1.648  C13 A1A90 13 
A1A90 C14 C13 C 0 1 Y N N N N N 15.761 4.156  4.564  3.595  -2.151 1.587  C14 A1A90 14 
A1A90 C15 C14 C 0 1 Y N N N N N 11.919 -0.211 -1.676 -3.109 0.646  -0.562 C15 A1A90 15 
A1A90 C16 C15 C 0 1 Y N N N N N 10.585 0.255  -1.857 -3.812 -0.539 -0.672 C16 A1A90 16 
A1A90 C17 C16 C 0 1 N N N N N N 9.599  -0.507 -2.752 -4.784 -0.738 -1.806 C17 A1A90 17 
A1A90 C9  C17 C 0 1 Y N N N N N 15.035 0.823  3.071  1.678  0.320  -0.280 C9  A1A90 18 
A1A90 N1  N1  N 0 1 N N N N N N 14.958 0.736  1.668  0.715  0.981  0.461  N1  A1A90 19 
A1A90 N2  N2  N 0 1 Y N N N N N 14.846 -0.291 3.875  1.862  0.602  -1.566 N2  A1A90 20 
A1A90 N3  N3  N 0 1 Y N N N N N 15.176 0.935  5.986  3.566  -0.950 -1.765 N3  A1A90 21 
A1A90 N4  N4  N 0 1 Y N N N N N 15.631 3.275  5.660  4.110  -2.198 0.317  N4  A1A90 22 
A1A90 H11 H1  H 0 1 N N N N N N 16.453 -3.160 0.106  1.214  4.632  1.270  H11 A1A90 23 
A1A90 H3  H2  H 0 1 N N N N N N 8.102  1.547  -0.579 -5.340 -2.741 0.699  H3  A1A90 24 
A1A90 H4  H3  H 0 1 N N N N N N 8.758  3.076  -1.255 -4.611 -3.034 -0.898 H4  A1A90 25 
A1A90 H2  H4  H 0 1 N N N N N N 8.366  1.706  -2.348 -3.811 -3.643 0.571  H2  A1A90 26 
A1A90 H5  H5  H 0 1 N N N N N N 10.818 3.014  0.142  -2.596 -2.139 2.038  H5  A1A90 27 
A1A90 H6  H6  H 0 1 N N N N N N 13.130 2.185  0.410  -1.337 -0.031 2.226  H6  A1A90 28 
A1A90 H7  H7  H 0 1 N N N N N N 14.448 -0.991 -1.308 -2.038 2.932  0.175  H7  A1A90 29 
A1A90 H8  H8  H 0 1 N N N N N N 15.036 0.686  -1.046 -1.237 2.323  1.643  H8  A1A90 30 
A1A90 H1  H9  H 0 1 N N N N N N 13.923 -1.052 1.236  -0.336 1.703  -1.205 H1  A1A90 31 
A1A90 H9  H10 H 0 1 N N N N N N 16.321 -1.644 1.830  0.006  4.077  -0.714 H9  A1A90 32 
A1A90 H10 H11 H 0 1 N N N N N N 16.851 -0.902 0.282  1.572  3.234  -0.633 H10 A1A90 33 
A1A90 H13 H12 H 0 1 N N N N N N 14.763 -1.081 5.819  2.897  0.233  -3.318 H13 A1A90 34 
A1A90 H14 H13 H 0 1 N N N N N N 15.619 3.853  2.396  2.027  -0.978 2.517  H14 A1A90 35 
A1A90 H15 H14 H 0 1 N N N N N N 15.972 5.213  4.629  3.929  -2.759 2.415  H15 A1A90 36 
A1A90 H17 H15 H 0 1 N N N N N N 12.219 -1.116 -2.184 -3.254 1.428  -1.293 H17 A1A90 37 
A1A90 H20 H16 H 0 1 N N N N N N 9.057  -1.251 -2.150 -4.264 -1.179 -2.656 H20 A1A90 38 
A1A90 H18 H17 H 0 1 N N N N N N 8.882  0.201  -3.193 -5.586 -1.402 -1.485 H18 A1A90 39 
A1A90 H19 H18 H 0 1 N N N N N N 10.152 -1.017 -3.555 -5.204 0.225  -2.097 H19 A1A90 40 
A1A90 H12 H19 H 0 1 N N N N N N 15.821 1.126  1.347  0.598  0.774  1.401  H12 A1A90 41 
A1A90 H16 H20 H 0 1 N N N N N N 15.719 3.513  6.627  4.827  -2.783 0.029  H16 A1A90 42 
# 
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 
A1A90 C17 C16 SING N N 1  
A1A90 C16 C15 DOUB Y N 2  
A1A90 C16 C2  SING Y N 3  
A1A90 C15 C5  SING Y N 4  
A1A90 C1  C2  SING N N 5  
A1A90 C2  C3  DOUB Y N 6  
A1A90 C5  C6  SING N N 7  
A1A90 C5  C4  DOUB Y N 8  
A1A90 C6  C7  SING N N 9  
A1A90 C3  C4  SING Y N 10 
A1A90 O1  C8  SING N N 11 
A1A90 C8  C7  SING N N 12 
A1A90 C7  N1  SING N N 13 
A1A90 N1  C9  SING N N 14 
A1A90 C9  C12 DOUB Y N 15 
A1A90 C9  N2  SING Y N 16 
A1A90 C13 C12 SING Y N 17 
A1A90 C13 C14 DOUB Y N 18 
A1A90 C12 C11 SING Y N 19 
A1A90 N2  C10 DOUB Y N 20 
A1A90 C14 N4  SING Y N 21 
A1A90 C11 N4  SING Y N 22 
A1A90 C11 N3  DOUB Y N 23 
A1A90 C10 N3  SING Y N 24 
A1A90 O1  H11 SING N N 25 
A1A90 C1  H3  SING N N 26 
A1A90 C1  H4  SING N N 27 
A1A90 C1  H2  SING N N 28 
A1A90 C3  H5  SING N N 29 
A1A90 C4  H6  SING N N 30 
A1A90 C6  H7  SING N N 31 
A1A90 C6  H8  SING N N 32 
A1A90 C7  H1  SING N N 33 
A1A90 C8  H9  SING N N 34 
A1A90 C8  H10 SING N N 35 
A1A90 C10 H13 SING N N 36 
A1A90 C13 H14 SING N N 37 
A1A90 C14 H15 SING N N 38 
A1A90 C15 H17 SING N N 39 
A1A90 C17 H20 SING N N 40 
A1A90 C17 H18 SING N N 41 
A1A90 C17 H19 SING N N 42 
A1A90 N1  H12 SING N N 43 
A1A90 N4  H16 SING N N 44 
# 
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 
A1A90 SMILES           ACDLabs              14.52   "Cc1ccc(cc1C)CC(CO)Nc1ncnc2[NH]ccc21"                                                                                                          
A1A90 InChI            InChI                1.06    "InChI=1S/C17H20N4O/c1-11-3-4-13(7-12(11)2)8-14(9-22)21-17-15-5-6-18-16(15)19-10-20-17/h3-7,10,14,22H,8-9H2,1-2H3,(H2,18,19,20,21)/t14-/m0/s1" 
A1A90 InChIKey         InChI                1.06    UNNCCYZUZPXKGK-AWEZNQCLSA-N                                                                                                                    
A1A90 SMILES_CANONICAL CACTVS               3.385   "Cc1ccc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cc1C"                                                                                                     
A1A90 SMILES           CACTVS               3.385   "Cc1ccc(C[CH](CO)Nc2ncnc3[nH]ccc23)cc1C"                                                                                                       
A1A90 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1C)C[C@@H](CO)Nc2c3cc[nH]c3ncn2"                                                                                                     
A1A90 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1C)CC(CO)Nc2c3cc[nH]c3ncn2"                                                                                                          
# 
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 
A1A90 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"     
A1A90 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-(3,4-dimethylphenyl)-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 
A1A90 "Create component" 2024-09-24 RCSB 
A1A90 "Initial release"  2025-06-11 RCSB 
# 
