data_A1A7W
# 
_chem_comp.id                                    A1A7W 
_chem_comp.name                                  "[(1S,3S,4R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 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                     2024-09-17 
_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                        244.292 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7W 
_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        7HD9 
_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 
A1A7W N2  N1  N 0 1 Y N N N N N 15.591 3.260  5.765  -3.860 0.507  -0.369 N2  A1A7W 1  
A1A7W C3  C1  C 0 1 N N R N N N 14.062 0.374  -0.385 2.902  -0.685 0.524  C3  A1A7W 2  
A1A7W C6  C2  C 0 1 N N S N N N 14.383 2.130  0.892  1.480  -0.751 -1.306 C6  A1A7W 3  
A1A7W C9  C3  C 0 1 Y N N N N N 15.520 3.601  3.557  -1.971 1.503  -0.980 C9  A1A7W 4  
A1A7W C12 C4  C 0 1 Y N N N N N 15.041 -0.204 5.023  -1.717 -2.089 1.001  C12 A1A7W 5  
A1A7W C1  C5  C 0 1 N N N N N N 15.986 -1.006 0.662  2.089  1.641  1.124  C1  A1A7W 6  
A1A7W C10 C6  C 0 1 Y N N N N N 15.685 4.214  4.773  -3.311 1.600  -0.988 C10 A1A7W 7  
A1A7W C11 C7  C 0 1 Y N N N N N 15.366 2.019  5.204  -2.870 -0.332 0.064  C11 A1A7W 8  
A1A7W C13 C8  C 0 1 N N N N N N 13.189 1.469  0.214  2.203  -1.776 -0.364 C13 A1A7W 9  
A1A7W C2  C9  C 0 1 N N S N N N 14.714 -0.185 0.898  1.662  0.193  0.879  C2  A1A7W 10 
A1A7W C4  C10 C 0 1 N N N N N N 15.083 1.201  -1.197 3.647  0.140  -0.572 C4  A1A7W 11 
A1A7W C5  C11 C 0 1 N N N N N N 15.284 2.441  -0.313 2.690  0.107  -1.786 C5  A1A7W 12 
A1A7W C7  C12 C 0 1 Y N N N N N 15.070 1.018  3.045  -0.455 -0.420 0.029  C7  A1A7W 13 
A1A7W C8  C13 C 0 1 Y N N N N N 15.304 2.198  3.806  -1.643 0.251  -0.301 C8  A1A7W 14 
A1A7W N1  N2  N 0 1 N N N N N N 14.997 1.037  1.647  0.777  0.113  -0.307 N1  A1A7W 15 
A1A7W N3  N3  N 0 1 Y N N N N N 15.235 0.829  5.845  -2.855 -1.497 0.710  N3  A1A7W 16 
A1A7W N4  N4  N 0 1 Y N N N N N 14.968 -0.179 3.689  -0.543 -1.577 0.678  N4  A1A7W 17 
A1A7W O1  O1  O 0 1 N N N N N N 15.683 -2.112 -0.154 0.967  2.398  1.582  O1  A1A7W 18 
A1A7W H13 H1  H 0 1 N N N N N N 15.674 3.441  6.745  -4.810 0.353  -0.252 H13 A1A7W 19 
A1A7W H2  H2  H 0 1 N N N N N N 13.515 -0.375 -0.977 3.498  -1.044 1.364  H2  A1A7W 20 
A1A7W H3  H3  H 0 1 N N N N N N 14.122 3.016  1.489  0.851  -1.179 -2.086 H3  A1A7W 21 
A1A7W H11 H4  H 0 1 N N N N N N 15.547 4.082  2.590  -1.271 2.212  -1.396 H11 A1A7W 22 
A1A7W H14 H5  H 0 1 N N N N N N 14.930 -1.172 5.490  -1.744 -3.033 1.526  H14 A1A7W 23 
A1A7W H5  H6  H 0 1 N N N N N N 16.380 -1.358 1.627  2.876  1.665  1.879  H5  A1A7W 24 
A1A7W H6  H7  H 0 1 N N N N N N 16.741 -0.379 0.165  2.464  2.072  0.196  H6  A1A7W 25 
A1A7W H12 H8  H 0 1 N N N N N N 15.860 5.268  4.928  -3.871 2.418  -1.417 H12 A1A7W 26 
A1A7W H15 H9  H 0 1 N N N N N N 12.702 2.106  -0.539 2.923  -2.392 -0.902 H15 A1A7W 27 
A1A7W H16 H10 H 0 1 N N N N N N 12.434 1.093  0.920  1.497  -2.380 0.206  H16 A1A7W 28 
A1A7W H1  H11 H 0 1 N N N N N N 13.979 -0.801 1.437  1.155  -0.205 1.758  H1  A1A7W 29 
A1A7W H8  H12 H 0 1 N N N N N N 16.026 0.650  -1.329 3.804  1.165  -0.237 H8  A1A7W 30 
A1A7W H7  H13 H 0 1 N N N N N N 14.678 1.476  -2.182 4.598  -0.330 -0.822 H7  A1A7W 31 
A1A7W H9  H14 H 0 1 N N N N N N 16.336 2.547  -0.008 3.175  -0.365 -2.640 H9  A1A7W 32 
A1A7W H10 H15 H 0 1 N N N N N N 14.958 3.356  -0.829 2.364  1.115  -2.041 H10 A1A7W 33 
A1A7W H4  H16 H 0 1 N N N N N N 16.471 -2.622 -0.302 1.166  3.328  1.758  H4  A1A7W 34 
# 
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 
A1A7W C4  C3  SING N N 1  
A1A7W C4  C5  SING N N 2  
A1A7W C3  C13 SING N N 3  
A1A7W C3  C2  SING N N 4  
A1A7W C5  C6  SING N N 5  
A1A7W O1  C1  SING N N 6  
A1A7W C13 C6  SING N N 7  
A1A7W C1  C2  SING N N 8  
A1A7W C6  N1  SING N N 9  
A1A7W C2  N1  SING N N 10 
A1A7W N1  C7  SING N N 11 
A1A7W C7  N4  DOUB Y N 12 
A1A7W C7  C8  SING Y N 13 
A1A7W C9  C8  SING Y N 14 
A1A7W C9  C10 DOUB Y N 15 
A1A7W N4  C12 SING Y N 16 
A1A7W C8  C11 DOUB Y N 17 
A1A7W C10 N2  SING Y N 18 
A1A7W C12 N3  DOUB Y N 19 
A1A7W C11 N2  SING Y N 20 
A1A7W C11 N3  SING Y N 21 
A1A7W N2  H13 SING N N 22 
A1A7W C3  H2  SING N N 23 
A1A7W C6  H3  SING N N 24 
A1A7W C9  H11 SING N N 25 
A1A7W C12 H14 SING N N 26 
A1A7W C1  H5  SING N N 27 
A1A7W C1  H6  SING N N 28 
A1A7W C10 H12 SING N N 29 
A1A7W C13 H15 SING N N 30 
A1A7W C13 H16 SING N N 31 
A1A7W C2  H1  SING N N 32 
A1A7W C4  H8  SING N N 33 
A1A7W C4  H7  SING N N 34 
A1A7W C5  H9  SING N N 35 
A1A7W C5  H10 SING N N 36 
A1A7W O1  H4  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 
A1A7W SMILES           ACDLabs              14.52   "OCC1C2CCC(C2)N1c1ncnc2[NH]ccc12"                                                                                                     
A1A7W InChI            InChI                1.06    "InChI=1S/C13H16N4O/c18-6-11-8-1-2-9(5-8)17(11)13-10-3-4-14-12(10)15-7-16-13/h3-4,7-9,11,18H,1-2,5-6H2,(H,14,15,16)/t8-,9+,11-/m1/s1" 
A1A7W InChIKey         InChI                1.06    WUDUGGMBZHUWCL-WCABBAIRSA-N                                                                                                           
A1A7W SMILES_CANONICAL CACTVS               3.385   "OC[C@@H]1[C@@H]2CC[C@@H](C2)N1c3ncnc4[nH]ccc34"                                                                                      
A1A7W SMILES           CACTVS               3.385   "OC[CH]1[CH]2CC[CH](C2)N1c3ncnc4[nH]ccc34"                                                                                            
A1A7W SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3[C@H]4CC[C@H](C4)[C@H]3CO"                                                                                       
A1A7W SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3C4CCC(C4)C3CO"                                                                                                   
# 
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 
A1A7W "SYSTEMATIC NAME" ACDLabs              14.52   "[(1S,3S,4R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol"             
A1A7W "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{S},3~{S},4~{R})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]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 
A1A7W "Create component" 2024-09-17 RCSB 
A1A7W "Initial release"  2025-06-11 RCSB 
# 
