data_A1A9T
# 
_chem_comp.id                                    A1A9T 
_chem_comp.name                                  "{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 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                        218.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9T 
_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        7HED 
_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 
A1A9T N2  N1  N 0 1 Y N N N N N 14.638 -0.248 4.100  -0.149 -1.361 0.381  N2  A1A9T 1  
A1A9T C3  C1  C 0 1 Y N N N N N 14.737 0.868  3.292  -0.268 -0.080 0.043  C3  A1A9T 2  
A1A9T C6  C2  C 0 1 Y N N N N N 15.126 2.125  3.896  -1.557 0.460  -0.077 C6  A1A9T 3  
A1A9T C9  C3  C 0 1 N N N N N N 15.402 -1.469 0.947  2.494  -0.280 1.446  C9  A1A9T 4  
A1A9T C1  C4  C 0 1 N N N N N N 12.894 -1.307 1.643  2.519  -0.954 -1.032 C1  A1A9T 5  
A1A9T C10 C5  C 0 1 N N N N N N 15.547 -0.931 -0.487 3.015  1.151  1.659  C10 A1A9T 6  
A1A9T C11 C6  C 0 1 N N N N N N 14.165 -0.246 -0.328 3.294  1.191  0.148  C11 A1A9T 7  
A1A9T C2  C7  C 0 1 N N N N N N 14.177 -0.513 1.193  2.190  0.132  -0.005 C2  A1A9T 8  
A1A9T C4  C8  C 0 1 Y N N N N N 14.908 -0.136 5.445  -1.215 -2.109 0.600  C4  A1A9T 9  
A1A9T C5  C9  C 0 1 Y N N N N N 15.368 2.065  5.307  -2.664 -0.375 0.166  C5  A1A9T 10 
A1A9T C7  C10 C 0 1 Y N N N N N 15.375 3.520  3.555  -2.103 1.773  -0.415 C7  A1A9T 11 
A1A9T C8  C11 C 0 1 Y N N N N N 15.734 4.206  4.709  -3.440 1.663  -0.361 C8  A1A9T 12 
A1A9T N1  N2  N 0 1 N N N N N N 14.459 0.727  1.935  0.852  0.700  -0.185 N1  A1A9T 13 
A1A9T N3  N3  N 0 1 Y N N N N N 15.269 0.965  6.101  -2.442 -1.645 0.499  N3  A1A9T 14 
A1A9T N4  N4  N 0 1 Y N N N N N 15.726 3.308  5.756  -3.788 0.383  -0.015 N4  A1A9T 15 
A1A9T O1  O1  O 0 1 N N N N N N 11.882 -0.377 1.937  2.160  -0.498 -2.338 O1  A1A9T 16 
A1A9T H10 H1  H 0 1 N N N N N N 15.153 -2.539 1.001  3.267  -1.043 1.530  H10 A1A9T 17 
A1A9T H9  H2  H 0 1 N N N N N N 16.268 -1.262 1.593  1.603  -0.513 2.029  H9  A1A9T 18 
A1A9T H2  H3  H 0 1 N N N N N N 12.564 -1.972 0.831  3.587  -1.169 -1.003 H2  A1A9T 19 
A1A9T H3  H4  H 0 1 N N N N N N 13.121 -1.905 2.538  1.960  -1.859 -0.796 H3  A1A9T 20 
A1A9T H12 H5  H 0 1 N N N N N N 15.582 -1.710 -1.263 2.245  1.853  1.980  H12 A1A9T 21 
A1A9T H11 H6  H 0 1 N N N N N N 16.386 -0.234 -0.628 3.915  1.201  2.271  H11 A1A9T 22 
A1A9T H13 H7  H 0 1 N N N N N N 14.164 0.822  -0.592 3.049  2.147  -0.317 H13 A1A9T 23 
A1A9T H14 H8  H 0 1 N N N N N N 13.351 -0.757 -0.863 4.286  0.830  -0.123 H14 A1A9T 24 
A1A9T H5  H9  H 0 1 N N N N N N 14.817 -1.038 6.031  -1.074 -3.144 0.872  H5  A1A9T 25 
A1A9T H6  H10 H 0 1 N N N N N N 15.294 3.950  2.568  -1.539 2.661  -0.661 H6  A1A9T 26 
A1A9T H7  H11 H 0 1 N N N N N N 15.976 5.256  4.774  -4.137 2.464  -0.560 H7  A1A9T 27 
A1A9T H4  H12 H 0 1 N N N N N N 15.251 1.125  1.471  0.751  1.623  -0.465 H4  A1A9T 28 
A1A9T H8  H13 H 0 1 N N N N N N 15.949 3.532  6.705  -4.698 0.062  0.087  H8  A1A9T 29 
A1A9T H1  H14 H 0 1 N N N N N N 11.098 -0.838 2.211  2.342  -1.137 -3.041 H1  A1A9T 30 
# 
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 
A1A9T C10 C11 SING N N 1  
A1A9T C10 C9  SING N N 2  
A1A9T C11 C2  SING N N 3  
A1A9T C9  C2  SING N N 4  
A1A9T C2  C1  SING N N 5  
A1A9T C2  N1  SING N N 6  
A1A9T C1  O1  SING N N 7  
A1A9T N1  C3  SING N N 8  
A1A9T C3  C6  DOUB Y N 9  
A1A9T C3  N2  SING Y N 10 
A1A9T C7  C6  SING Y N 11 
A1A9T C7  C8  DOUB Y N 12 
A1A9T C6  C5  SING Y N 13 
A1A9T N2  C4  DOUB Y N 14 
A1A9T C8  N4  SING Y N 15 
A1A9T C5  N4  SING Y N 16 
A1A9T C5  N3  DOUB Y N 17 
A1A9T C4  N3  SING Y N 18 
A1A9T C9  H10 SING N N 19 
A1A9T C9  H9  SING N N 20 
A1A9T C1  H2  SING N N 21 
A1A9T C1  H3  SING N N 22 
A1A9T C10 H12 SING N N 23 
A1A9T C10 H11 SING N N 24 
A1A9T C11 H13 SING N N 25 
A1A9T C11 H14 SING N N 26 
A1A9T C4  H5  SING N N 27 
A1A9T C7  H6  SING N N 28 
A1A9T C8  H7  SING N N 29 
A1A9T N1  H4  SING N N 30 
A1A9T N4  H8  SING N N 31 
A1A9T O1  H1  SING N N 32 
# 
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 
A1A9T SMILES           ACDLabs              14.52   "OCC1(CCC1)Nc1ncnc2[NH]ccc21"                                                                              
A1A9T InChI            InChI                1.06    "InChI=1S/C11H14N4O/c16-6-11(3-1-4-11)15-10-8-2-5-12-9(8)13-7-14-10/h2,5,7,16H,1,3-4,6H2,(H2,12,13,14,15)" 
A1A9T InChIKey         InChI                1.06    VIJTZDMICNLQTB-UHFFFAOYSA-N                                                                                
A1A9T SMILES_CANONICAL CACTVS               3.385   "OCC1(CCC1)Nc2ncnc3[nH]ccc23"                                                                              
A1A9T SMILES           CACTVS               3.385   "OCC1(CCC1)Nc2ncnc3[nH]ccc23"                                                                              
A1A9T SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC3(CCC3)CO"                                                                            
A1A9T SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC3(CCC3)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 
A1A9T "SYSTEMATIC NAME" ACDLabs              14.52   "{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}methanol"  
A1A9T "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A9T "Create component" 2024-09-24 RCSB 
A1A9T "Initial release"  2025-06-11 RCSB 
# 
