data_A1A8W
# 
_chem_comp.id                                    A1A8W 
_chem_comp.name                                  "(2S)-2-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-21 
_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                        232.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8W 
_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        7HDP 
_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 
A1A8W N2  N1  N 0 1 Y N N N N N 15.110 -0.465 3.833  -0.801 -1.384 -0.808 N2  A1A8W 1  
A1A8W C3  C1  C 0 1 Y N N N N N 15.364 0.616  3.039  -0.739 -0.252 -0.112 C3  A1A8W 2  
A1A8W C6  C2  C 0 1 Y N N N N N 15.526 1.922  3.587  -1.935 0.432  0.154  C6  A1A8W 3  
A1A8W C9  C3  C 0 1 N N N N N N 13.582 -0.528 0.279  2.892  0.481  0.071  C9  A1A8W 4  
A1A8W C12 C4  C 0 1 N N N N N N 12.676 -1.753 0.212  4.153  -0.066 -0.618 C12 A1A8W 5  
A1A8W C1  C5  C 0 1 N N N N N N 15.976 -1.166 -0.302 1.923  -1.575 1.108  C1  A1A8W 6  
A1A8W C10 C6  C 0 1 N N N N N N 12.646 0.181  1.295  2.839  1.541  -1.042 C10 A1A8W 7  
A1A8W C11 C7  C 0 1 N N N N N N 11.586 -0.934 1.056  4.357  1.346  -1.192 C11 A1A8W 8  
A1A8W C2  C8  C 0 1 N N S N N N 15.017 -0.794 0.866  1.711  -0.491 0.050  C2  A1A8W 9  
A1A8W C4  C9  C 0 1 Y N N N N N 15.026 -0.257 5.195  -1.957 -1.856 -1.239 C4  A1A8W 10 
A1A8W C5  C10 C 0 1 Y N N N N N 15.404 1.922  5.019  -3.143 -0.109 -0.326 C5  A1A8W 11 
A1A8W C7  C11 C 0 1 Y N N N N N 15.792 3.302  3.232  -2.290 1.662  0.858  C7  A1A8W 12 
A1A8W C8  C12 C 0 1 Y N N N N N 15.819 4.073  4.410  -3.624 1.790  0.769  C8  A1A8W 13 
A1A8W N1  N2  N 0 1 N N N N N N 15.456 0.396  1.602  0.473  0.238  0.338  N1  A1A8W 14 
A1A8W N3  N3  N 0 1 Y N N N N N 15.157 0.906  5.892  -3.102 -1.248 -1.014 N3  A1A8W 15 
A1A8W N4  N4  N 0 1 Y N N N N N 15.594 3.246  5.514  -4.146 0.737  0.063  N4  A1A8W 16 
A1A8W O1  O1  O 0 1 N N N N N N 17.181 -1.703 0.265  2.118  -0.962 2.385  O1  A1A8W 17 
A1A8W H10 H1  H 0 1 N N N N N N 13.630 0.010  -0.680 3.080  0.897  1.061  H10 A1A8W 18 
A1A8W H15 H2  H 0 1 N N N N N N 12.354 -2.027 -0.804 4.934  -0.371 0.078  H15 A1A8W 19 
A1A8W H16 H3  H 0 1 N N N N N N 13.074 -2.642 0.723  3.943  -0.820 -1.377 H16 A1A8W 20 
A1A8W H4  H4  H 0 1 N N N N N N 16.210 -0.268 -0.893 1.046  -2.222 1.146  H4  A1A8W 21 
A1A8W H3  H5  H 0 1 N N N N N N 15.501 -1.918 -0.949 2.800  -2.167 0.851  H3  A1A8W 22 
A1A8W H11 H6  H 0 1 N N N N N N 13.039 0.220  2.322  2.270  1.226  -1.917 H11 A1A8W 23 
A1A8W H12 H7  H 0 1 N N N N N N 12.323 1.187  0.988  2.557  2.532  -0.688 H12 A1A8W 24 
A1A8W H14 H8  H 0 1 N N N N N N 10.712 -0.610 0.472  4.946  1.998  -0.548 H14 A1A8W 25 
A1A8W H13 H9  H 0 1 N N N N N N 11.248 -1.441 1.972  4.697  1.352  -2.227 H13 A1A8W 26 
A1A8W H1  H10 H 0 1 N N N N N N 14.955 -1.651 1.552  1.639  -0.953 -0.935 H1  A1A8W 27 
A1A8W H6  H11 H 0 1 N N N N N N 14.829 -1.137 5.790  -1.962 -2.779 -1.801 H6  A1A8W 28 
A1A8W H7  H12 H 0 1 N N N N N N 15.944 3.677  2.231  -1.610 2.339  1.355  H7  A1A8W 29 
A1A8W H8  H13 H 0 1 N N N N N N 15.988 5.139  4.454  -4.200 2.601  1.191  H8  A1A8W 30 
A1A8W H5  H14 H 0 1 N N N N N N 16.428 0.488  1.388  0.504  1.065  0.845  H5  A1A8W 31 
A1A8W H9  H15 H 0 1 N N N N N N 15.571 3.530  6.473  -5.087 0.610  -0.132 H9  A1A8W 32 
A1A8W H2  H16 H 0 1 N N N N N N 17.782 -1.937 -0.432 2.259  -1.591 3.105  H2  A1A8W 33 
# 
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 
A1A8W C1  O1  SING N N 1  
A1A8W C1  C2  SING N N 2  
A1A8W C12 C9  SING N N 3  
A1A8W C12 C11 SING N N 4  
A1A8W C9  C2  SING N N 5  
A1A8W C9  C10 SING N N 6  
A1A8W C2  N1  SING N N 7  
A1A8W C11 C10 SING N N 8  
A1A8W N1  C3  SING N N 9  
A1A8W C3  C6  DOUB Y N 10 
A1A8W C3  N2  SING Y N 11 
A1A8W C7  C6  SING Y N 12 
A1A8W C7  C8  DOUB Y N 13 
A1A8W C6  C5  SING Y N 14 
A1A8W N2  C4  DOUB Y N 15 
A1A8W C8  N4  SING Y N 16 
A1A8W C5  N4  SING Y N 17 
A1A8W C5  N3  DOUB Y N 18 
A1A8W C4  N3  SING Y N 19 
A1A8W C9  H10 SING N N 20 
A1A8W C12 H15 SING N N 21 
A1A8W C12 H16 SING N N 22 
A1A8W C1  H4  SING N N 23 
A1A8W C1  H3  SING N N 24 
A1A8W C10 H11 SING N N 25 
A1A8W C10 H12 SING N N 26 
A1A8W C11 H14 SING N N 27 
A1A8W C11 H13 SING N N 28 
A1A8W C2  H1  SING N N 29 
A1A8W C4  H6  SING N N 30 
A1A8W C7  H7  SING N N 31 
A1A8W C8  H8  SING N N 32 
A1A8W N1  H5  SING N N 33 
A1A8W N4  H9  SING N N 34 
A1A8W O1  H2  SING N N 35 
# 
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 
A1A8W SMILES           ACDLabs              14.52   "OCC(Nc1ncnc2[NH]ccc21)C1CCC1"                                                                                             
A1A8W InChI            InChI                1.06    "InChI=1S/C12H16N4O/c17-6-10(8-2-1-3-8)16-12-9-4-5-13-11(9)14-7-15-12/h4-5,7-8,10,17H,1-3,6H2,(H2,13,14,15,16)/t10-/m1/s1" 
A1A8W InChIKey         InChI                1.06    VYDQAXUNXQPLAN-SNVBAGLBSA-N                                                                                                
A1A8W SMILES_CANONICAL CACTVS               3.385   "OC[C@@H](Nc1ncnc2[nH]ccc12)C3CCC3"                                                                                        
A1A8W SMILES           CACTVS               3.385   "OC[CH](Nc1ncnc2[nH]ccc12)C3CCC3"                                                                                          
A1A8W SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@H](CO)C3CCC3"                                                                                       
A1A8W SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC(CO)C3CCC3"                                                                                           
# 
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 
A1A8W "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol"  
A1A8W "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-cyclobutyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A8W "Create component" 2024-09-21 RCSB 
A1A8W "Initial release"  2025-06-11 RCSB 
# 
