data_A1BAE
# 
_chem_comp.id                                    A1BAE 
_chem_comp.name                                  "(2S)-3-(pyridin-2-yl)-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                               "C14 H15 N5 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                        269.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BAE 
_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        7HEV 
_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 
A1BAE O1  O1  O 0 1 N N N N N N 15.495 -2.229 -0.095 -0.677 3.436  1.358  O1  A1BAE 1  
A1BAE C1  C1  C 0 1 N N N N N N 15.884 -1.234 0.799  -0.589 3.101  -0.028 C1  A1BAE 2  
A1BAE C2  C2  C 0 1 N N S N N N 14.609 -0.362 1.027  -0.976 1.633  -0.223 C2  A1BAE 3  
A1BAE C3  C3  C 0 1 N N N N N N 14.081 0.113  -0.366 -2.361 1.387  0.378  C3  A1BAE 4  
A1BAE C4  C4  C 0 1 Y N N N N N 12.729 0.811  -0.397 -2.795 -0.025 0.079  C4  A1BAE 5  
A1BAE C5  C5  C 0 1 Y N N N N N 12.525 2.064  0.209  -3.165 -0.860 1.116  C5  A1BAE 6  
A1BAE C6  C6  C 0 1 Y N N N N N 11.263 2.654  0.153  -3.562 -2.158 0.830  C6  A1BAE 7  
A1BAE C7  C7  C 0 1 Y N N N N N 10.231 2.000  -0.502 -3.571 -2.568 -0.495 C7  A1BAE 8  
A1BAE C8  C8  C 0 1 Y N N N N N 10.514 0.758  -1.079 -3.187 -1.677 -1.479 C8  A1BAE 9  
A1BAE C10 C9  C 0 1 Y N N N N N 14.895 -0.112 5.336  2.538  0.520  -2.064 C10 A1BAE 10 
A1BAE C11 C10 C 0 1 Y N N N N N 15.357 2.094  5.293  3.293  -0.736 -0.290 C11 A1BAE 11 
A1BAE C12 C11 C 0 1 Y N N N N N 15.300 2.132  3.872  2.124  -0.401 0.417  C12 A1BAE 12 
A1BAE C13 C12 C 0 1 Y N N N N N 15.573 3.486  3.506  2.227  -1.065 1.715  C13 A1BAE 13 
A1BAE C14 C13 C 0 1 Y N N N N N 15.775 4.216  4.660  3.394  -1.730 1.719  C14 A1BAE 14 
A1BAE C9  C14 C 0 1 Y N N N N N 15.011 0.903  3.221  1.171  0.419  -0.207 C9  A1BAE 15 
A1BAE N1  N1  N 0 1 Y N N N N N 11.723 0.157  -1.038 -2.820 -0.449 -1.170 N1  A1BAE 16 
A1BAE N2  N2  N 0 1 N N N N N N 14.936 0.827  1.836  0.006  0.776  0.447  N2  A1BAE 17 
A1BAE N3  N3  N 0 1 Y N N N N N 14.812 -0.231 3.969  1.424  0.855  -1.438 N3  A1BAE 18 
A1BAE N4  N4  N 0 1 Y N N N N N 15.161 0.981  6.082  3.453  -0.254 -1.521 N4  A1BAE 19 
A1BAE N5  N5  N 0 1 Y N N N N N 15.648 3.363  5.773  4.041  -1.541 0.525  N5  A1BAE 20 
A1BAE H2  H1  H 0 1 N N N N N N 16.233 -2.799 -0.276 -0.446 4.354  1.556  H2  A1BAE 21 
A1BAE H4  H2  H 0 1 N N N N N N 16.221 -1.678 1.747  -1.268 3.734  -0.599 H4  A1BAE 22 
A1BAE H3  H3  H 0 1 N N N N N N 16.694 -0.626 0.370  0.432  3.257  -0.375 H3  A1BAE 23 
A1BAE H1  H4  H 0 1 N N N N N N 13.836 -0.967 1.523  -0.995 1.401  -1.288 H1  A1BAE 24 
A1BAE H6  H5  H 0 1 N N N N N N 14.010 -0.774 -1.013 -2.321 1.533  1.457  H6  A1BAE 25 
A1BAE H5  H6  H 0 1 N N N N N N 14.823 0.811  -0.781 -3.076 2.086  -0.057 H5  A1BAE 26 
A1BAE H7  H7  H 0 1 N N N N N N 13.339 2.564  0.713  -3.146 -0.507 2.136  H7  A1BAE 27 
A1BAE H8  H8  H 0 1 N N N N N N 11.091 3.614  0.617  -3.857 -2.833 1.620  H8  A1BAE 28 
A1BAE H9  H9  H 0 1 N N N N N N 9.244  2.434  -0.564 -3.874 -3.572 -0.754 H9  A1BAE 29 
A1BAE H10 H10 H 0 1 N N N N N N 9.713  0.246  -1.591 -3.195 -1.988 -2.513 H10 A1BAE 30 
A1BAE H12 H11 H 0 1 N N N N N N 14.723 -1.022 5.892  2.702  0.892  -3.064 H12 A1BAE 31 
A1BAE H13 H12 H 0 1 N N N N N N 15.614 3.872  2.498  1.505  -1.027 2.517  H13 A1BAE 32 
A1BAE H14 H13 H 0 1 N N N N N N 15.995 5.272  4.702  3.767  -2.324 2.540  H14 A1BAE 33 
A1BAE H11 H14 H 0 1 N N N N N N 15.837 1.118  1.513  -0.161 0.460  1.348  H11 A1BAE 34 
A1BAE H15 H15 H 0 1 N N N N N N 15.749 3.624  6.733  4.901  -1.923 0.292  H15 A1BAE 35 
# 
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 
A1BAE C8  N1  DOUB Y N 1  
A1BAE C8  C7  SING Y N 2  
A1BAE N1  C4  SING Y N 3  
A1BAE C7  C6  DOUB Y N 4  
A1BAE C4  C3  SING N N 5  
A1BAE C4  C5  DOUB Y N 6  
A1BAE C3  C2  SING N N 7  
A1BAE O1  C1  SING N N 8  
A1BAE C6  C5  SING Y N 9  
A1BAE C1  C2  SING N N 10 
A1BAE C2  N2  SING N N 11 
A1BAE N2  C9  SING N N 12 
A1BAE C9  C12 DOUB Y N 13 
A1BAE C9  N3  SING Y N 14 
A1BAE C13 C12 SING Y N 15 
A1BAE C13 C14 DOUB Y N 16 
A1BAE C12 C11 SING Y N 17 
A1BAE N3  C10 DOUB Y N 18 
A1BAE C14 N5  SING Y N 19 
A1BAE C11 N5  SING Y N 20 
A1BAE C11 N4  DOUB Y N 21 
A1BAE C10 N4  SING Y N 22 
A1BAE O1  H2  SING N N 23 
A1BAE C1  H4  SING N N 24 
A1BAE C1  H3  SING N N 25 
A1BAE C2  H1  SING N N 26 
A1BAE C3  H6  SING N N 27 
A1BAE C3  H5  SING N N 28 
A1BAE C5  H7  SING N N 29 
A1BAE C6  H8  SING N N 30 
A1BAE C7  H9  SING N N 31 
A1BAE C8  H10 SING N N 32 
A1BAE C10 H12 SING N N 33 
A1BAE C13 H13 SING N N 34 
A1BAE C14 H14 SING N N 35 
A1BAE N2  H11 SING N N 36 
A1BAE N5  H15 SING N N 37 
# 
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 
A1BAE SMILES           ACDLabs              14.52   "OCC(Cc1ccccn1)Nc1ncnc2[NH]ccc21"                                                                                                 
A1BAE InChI            InChI                1.06    "InChI=1S/C14H15N5O/c20-8-11(7-10-3-1-2-5-15-10)19-14-12-4-6-16-13(12)17-9-18-14/h1-6,9,11,20H,7-8H2,(H2,16,17,18,19)/t11-/m0/s1" 
A1BAE InChIKey         InChI                1.06    VBGFGRGDBDIDSQ-NSHDSACASA-N                                                                                                       
A1BAE SMILES_CANONICAL CACTVS               3.385   "OC[C@H](Cc1ccccn1)Nc2ncnc3[nH]ccc23"                                                                                             
A1BAE SMILES           CACTVS               3.385   "OC[CH](Cc1ccccn1)Nc2ncnc3[nH]ccc23"                                                                                              
A1BAE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccnc(c1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2"                                                                                          
A1BAE SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccnc(c1)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 
A1BAE "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"   
A1BAE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-pyridin-2-yl-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 
A1BAE "Create component" 2024-09-24 RCSB 
A1BAE "Initial release"  2025-06-11 RCSB 
# 
