data_A1A85
# 
_chem_comp.id                                    A1A85 
_chem_comp.name                                  "(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol" 
_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                     2024-09-22 
_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                     A1A85 
_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        7HDW 
_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 
A1A85 N2  N1  N 0 1 Y N N N N N 15.159 -0.092 4.056  -0.512 -1.756 -0.148 N2  A1A85 1  
A1A85 C3  C1  C 0 1 N N N N N N 15.260 -0.825 0.196  2.338  1.965  -0.364 C3  A1A85 2  
A1A85 C6  C2  C 0 1 Y N N N N N 15.046 -0.062 5.432  -1.693 -2.324 -0.317 C6  A1A85 3  
A1A85 C9  C3  C 0 1 Y N N N N N 15.681 3.767  3.850  -1.894 1.720  0.384  C9  A1A85 4  
A1A85 C1  C4  C 0 1 N N S N N N 13.926 1.391  -0.054 3.247  -0.194 0.496  C1  A1A85 5  
A1A85 C10 C5  C 0 1 Y N N N N N 15.658 4.389  5.107  -3.230 1.839  0.327  C10 A1A85 6  
A1A85 C11 C6  C 0 1 N N N N N N 14.876 2.029  1.048  1.908  -0.852 0.153  C11 A1A85 7  
A1A85 C2  C7  C 0 1 N N N N N N 14.670 0.218  -0.787 3.498  0.971  -0.465 C2  A1A85 8  
A1A85 C4  C8  C 0 1 N N N N N N 16.163 -0.151 1.269  1.026  1.245  -0.683 C4  A1A85 9  
A1A85 C5  C9  C 0 1 Y N N N N N 15.369 1.063  3.360  -0.407 -0.451 0.088  C5  A1A85 10 
A1A85 C7  C10 C 0 1 Y N N N N N 15.328 2.180  5.505  -2.819 -0.338 -0.032 C7  A1A85 11 
A1A85 C8  C11 C 0 1 Y N N N N N 15.468 2.323  4.076  -1.584 0.310  0.154  C8  A1A85 12 
A1A85 N1  N2  N 0 1 N N N N N N 15.474 0.977  1.925  0.831  0.140  0.265  N1  A1A85 13 
A1A85 N3  N3  N 0 1 Y N N N N N 15.116 1.032  6.187  -2.821 -1.650 -0.264 N3  A1A85 14 
A1A85 N4  N4  N 0 1 Y N N N N N 15.455 3.426  6.027  -3.795 0.614  0.079  N4  A1A85 15 
A1A85 O1  O1  O 0 1 N N N N N N 13.563 2.393  -0.984 4.297  -1.154 0.369  O1  A1A85 16 
A1A85 H6  H1  H 0 1 N N N N N N 14.434 -1.347 0.701  2.294  2.372  0.646  H6  A1A85 17 
A1A85 H5  H2  H 0 1 N N N N N N 15.861 -1.551 -0.371 2.490  2.776  -1.076 H5  A1A85 18 
A1A85 H9  H3  H 0 1 N N N N N N 14.888 -1.003 5.937  -1.733 -3.387 -0.506 H9  A1A85 19 
A1A85 H10 H4  H 0 1 N N N N N N 15.827 4.253  2.896  -1.184 2.514  0.564  H10 A1A85 20 
A1A85 H1  H5  H 0 1 N N N N N N 13.036 0.984  0.448  3.217  0.179  1.520  H1  A1A85 21 
A1A85 H11 H6  H 0 1 N N N N N N 15.780 5.444  5.301  -3.778 2.760  0.457  H11 A1A85 22 
A1A85 H14 H7  H 0 1 N N N N N N 15.685 2.581  0.547  1.944  -1.237 -0.866 H14 A1A85 23 
A1A85 H13 H8  H 0 1 N N N N N N 14.289 2.722  1.669  1.719  -1.673 0.845  H13 A1A85 24 
A1A85 H4  H9  H 0 1 N N N N N N 13.956 -0.290 -1.452 3.567  0.594  -1.485 H4  A1A85 25 
A1A85 H3  H10 H 0 1 N N N N N N 15.491 0.641  -1.385 4.430  1.470  -0.196 H3  A1A85 26 
A1A85 H7  H11 H 0 1 N N N N N N 16.431 -0.898 2.031  0.197  1.947  -0.598 H7  A1A85 27 
A1A85 H8  H12 H 0 1 N N N N N N 17.077 0.222  0.784  1.066  0.850  -1.698 H8  A1A85 28 
A1A85 H12 H13 H 0 1 N N N N N N 15.403 3.613  7.008  -4.747 0.447  -0.006 H12 A1A85 29 
A1A85 H2  H14 H 0 1 N N N N N N 13.114 3.098  -0.532 5.176  -0.805 0.572  H2  A1A85 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 
A1A85 O1  C1  SING N N 1  
A1A85 C2  C1  SING N N 2  
A1A85 C2  C3  SING N N 3  
A1A85 C1  C11 SING N N 4  
A1A85 C3  C4  SING N N 5  
A1A85 C11 N1  SING N N 6  
A1A85 C4  N1  SING N N 7  
A1A85 N1  C5  SING N N 8  
A1A85 C5  N2  DOUB Y N 9  
A1A85 C5  C8  SING Y N 10 
A1A85 C9  C8  SING Y N 11 
A1A85 C9  C10 DOUB Y N 12 
A1A85 N2  C6  SING Y N 13 
A1A85 C8  C7  DOUB Y N 14 
A1A85 C10 N4  SING Y N 15 
A1A85 C6  N3  DOUB Y N 16 
A1A85 C7  N4  SING Y N 17 
A1A85 C7  N3  SING Y N 18 
A1A85 C3  H6  SING N N 19 
A1A85 C3  H5  SING N N 20 
A1A85 C6  H9  SING N N 21 
A1A85 C9  H10 SING N N 22 
A1A85 C1  H1  SING N N 23 
A1A85 C10 H11 SING N N 24 
A1A85 C11 H14 SING N N 25 
A1A85 C11 H13 SING N N 26 
A1A85 C2  H4  SING N N 27 
A1A85 C2  H3  SING N N 28 
A1A85 C4  H7  SING N N 29 
A1A85 C4  H8  SING N N 30 
A1A85 N4  H12 SING N N 31 
A1A85 O1  H2  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 
A1A85 SMILES           ACDLabs              14.52   "OC1CCCN(C1)c1ncnc2[NH]ccc12"                                                                                     
A1A85 InChI            InChI                1.06    "InChI=1S/C11H14N4O/c16-8-2-1-5-15(6-8)11-9-3-4-12-10(9)13-7-14-11/h3-4,7-8,16H,1-2,5-6H2,(H,12,13,14)/t8-/m0/s1" 
A1A85 InChIKey         InChI                1.06    UJTWZEIHVBHEQZ-QMMMGPOBSA-N                                                                                       
A1A85 SMILES_CANONICAL CACTVS               3.385   "O[C@H]1CCCN(C1)c2ncnc3[nH]ccc23"                                                                                 
A1A85 SMILES           CACTVS               3.385   "O[CH]1CCCN(C1)c2ncnc3[nH]ccc23"                                                                                  
A1A85 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)O"                                                                              
A1A85 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CCCC(C3)O"                                                                                   
# 
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 
A1A85 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol"       
A1A85 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-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 
A1A85 "Create component" 2024-09-22 RCSB 
A1A85 "Initial release"  2025-06-11 RCSB 
# 
