data_A1A8M
# 
_chem_comp.id                                    A1A8M 
_chem_comp.name                                  "(2S)-4,4,4-trifluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 F3 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-20 
_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                        260.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8M 
_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        7HDO 
_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 
A1A8M N2  N1  N 0 1 Y N N N N N 14.824 -0.313 3.831  -1.104 -1.167 -1.225 N2  A1A8M 1  
A1A8M C3  C1  C 0 1 N N N N N N 13.509 -0.417 -0.017 2.741  -0.393 0.358  C3  A1A8M 2  
A1A8M C6  C2  C 0 1 Y N N N N N 14.919 -0.157 5.181  -2.279 -1.249 -1.822 C6  A1A8M 3  
A1A8M C9  C3  C 0 1 Y N N N N N 15.645 3.417  3.331  -2.263 1.218  1.465  C9  A1A8M 4  
A1A8M C1  C4  C 0 1 N N N N N N 15.925 -0.996 0.128  1.414  -2.504 0.508  C1  A1A8M 5  
A1A8M C10 C5  C 0 1 Y N N N N N 15.862 4.123  4.505  -3.555 1.583  1.413  C10 A1A8M 6  
A1A8M C2  C6  C 0 1 N N S N N N 14.689 -0.613 0.970  1.439  -1.081 -0.054 C2  A1A8M 7  
A1A8M C4  C7  C 0 1 N N N N N N 12.167 -0.244 0.739  2.823  0.984  -0.306 C4  A1A8M 8  
A1A8M C5  C8  C 0 1 Y N N N N N 15.036 0.796  3.066  -0.933 -0.409 -0.146 C5  A1A8M 9  
A1A8M C7  C9  C 0 1 Y N N N N N 15.404 2.025  5.101  -3.269 0.188  -0.322 C7  A1A8M 10 
A1A8M C8  C10 C 0 1 Y N N N N N 15.348 2.060  3.676  -2.036 0.305  0.346  C8  A1A8M 11 
A1A8M F1  F1  F 0 1 N N N N N N 12.037 1.000  1.317  1.735  1.763  0.102  F1  A1A8M 12 
A1A8M F2  F2  F 0 1 N N N N N N 11.077 -0.417 0.014  4.015  1.613  0.071  F2  A1A8M 13 
A1A8M F3  F3  F 0 1 N N N N N N 12.067 -1.098 1.775  2.795  0.833  -1.696 F3  A1A8M 14 
A1A8M N1  N2  N 0 1 N N N N N N 14.944 0.653  1.691  0.299  -0.327 0.476  N1  A1A8M 15 
A1A8M N3  N3  N 0 1 Y N N N N N 15.197 0.944  5.875  -3.339 -0.597 -1.395 N3  A1A8M 16 
A1A8M N4  N4  N 0 1 Y N N N N N 15.727 3.294  5.605  -4.167 0.973  0.348  N4  A1A8M 17 
A1A8M O1  O1  O 0 1 N N N N N N 15.645 -2.269 -0.360 1.613  -2.461 1.922  O1  A1A8M 18 
A1A8M H6  H1  H 0 1 N N N N N N 13.440 -1.297 -0.673 2.764  -0.275 1.442  H6  A1A8M 19 
A1A8M H5  H2  H 0 1 N N N N N N 13.696 0.480  -0.626 3.589  -1.000 0.041  H5  A1A8M 20 
A1A8M H8  H3  H 0 1 N N N N N N 14.745 -1.047 5.767  -2.374 -1.876 -2.696 H8  A1A8M 21 
A1A8M H9  H4  H 0 1 N N N N N N 15.692 3.821  2.330  -1.533 1.538  2.194  H9  A1A8M 22 
A1A8M H4  H5  H 0 1 N N N N N N 16.830 -1.012 0.753  0.450  -2.964 0.291  H4  A1A8M 23 
A1A8M H3  H6  H 0 1 N N N N N N 16.064 -0.286 -0.700 2.208  -3.091 0.047  H3  A1A8M 24 
A1A8M H10 H7  H 0 1 N N N N N N 16.103 5.175  4.554  -4.039 2.255  2.105  H10 A1A8M 25 
A1A8M H1  H8  H 0 1 N N N N N N 14.453 -1.423 1.676  1.375  -1.118 -1.141 H1  A1A8M 26 
A1A8M H7  H9  H 0 1 N N N N N N 15.815 0.990  1.332  0.410  0.230  1.263  H7  A1A8M 27 
A1A8M H11 H10 H 0 1 N N N N N N 15.837 3.548  6.566  -5.100 1.082  0.106  H11 A1A8M 28 
A1A8M H2  H11 H 0 1 N N N N N N 16.371 -2.571 -0.893 1.610  -3.330 2.346  H2  A1A8M 29 
# 
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 
A1A8M O1  C1  SING N N 1  
A1A8M C3  C4  SING N N 2  
A1A8M C3  C2  SING N N 3  
A1A8M F2  C4  SING N N 4  
A1A8M C1  C2  SING N N 5  
A1A8M C4  F1  SING N N 6  
A1A8M C4  F3  SING N N 7  
A1A8M C2  N1  SING N N 8  
A1A8M N1  C5  SING N N 9  
A1A8M C5  C8  DOUB Y N 10 
A1A8M C5  N2  SING Y N 11 
A1A8M C9  C8  SING Y N 12 
A1A8M C9  C10 DOUB Y N 13 
A1A8M C8  C7  SING Y N 14 
A1A8M N2  C6  DOUB Y N 15 
A1A8M C10 N4  SING Y N 16 
A1A8M C7  N4  SING Y N 17 
A1A8M C7  N3  DOUB Y N 18 
A1A8M C6  N3  SING Y N 19 
A1A8M C3  H6  SING N N 20 
A1A8M C3  H5  SING N N 21 
A1A8M C6  H8  SING N N 22 
A1A8M C9  H9  SING N N 23 
A1A8M C1  H4  SING N N 24 
A1A8M C1  H3  SING N N 25 
A1A8M C10 H10 SING N N 26 
A1A8M C2  H1  SING N N 27 
A1A8M N1  H7  SING N N 28 
A1A8M N4  H11 SING N N 29 
A1A8M O1  H2  SING N N 30 
# 
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 
A1A8M SMILES           ACDLabs              14.52   "FC(F)(F)CC(CO)Nc1ncnc2[NH]ccc21"                                                                                      
A1A8M InChI            InChI                1.06    "InChI=1S/C10H11F3N4O/c11-10(12,13)3-6(4-18)17-9-7-1-2-14-8(7)15-5-16-9/h1-2,5-6,18H,3-4H2,(H2,14,15,16,17)/t6-/m0/s1" 
A1A8M InChIKey         InChI                1.06    ZWWQDFOFILZJIQ-LURJTMIESA-N                                                                                            
A1A8M SMILES_CANONICAL CACTVS               3.385   "OC[C@H](CC(F)(F)F)Nc1ncnc2[nH]ccc12"                                                                                  
A1A8M SMILES           CACTVS               3.385   "OC[CH](CC(F)(F)F)Nc1ncnc2[nH]ccc12"                                                                                   
A1A8M SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@@H](CC(F)(F)F)CO"                                                                               
A1A8M SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC(CC(F)(F)F)CO"                                                                                    
# 
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 
A1A8M "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-4,4,4-trifluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol"           
A1A8M "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-4,4,4-tris(fluoranyl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-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 
A1A8M "Create component" 2024-09-20 RCSB 
A1A8M "Initial release"  2025-06-11 RCSB 
# 
