data_A1A8X
# 
_chem_comp.id                                    A1A8X 
_chem_comp.name                                  "(1S,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-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                     2024-09-21 
_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                        218.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8X 
_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        7HDQ 
_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 
A1A8X N2  N1  N 0 1 Y N N N N N 13.787 0.084  5.030  -0.564 -1.467 0.445  N2  A1A8X 1  
A1A8X C3  C1  C 0 1 N N N N N N 15.242 -1.327 0.051  3.855  -0.717 -1.307 C3  A1A8X 2  
A1A8X C6  C2  C 0 1 Y N N N N N 14.109 0.874  3.942  -0.580 -0.192 0.068  C6  A1A8X 3  
A1A8X C9  C3  C 0 1 Y N N N N N 14.764 2.140  4.212  -1.823 0.430  -0.126 C9  A1A8X 4  
A1A8X C1  C4  C 0 1 N N S N N N 15.235 -1.738 2.513  3.004  0.881  0.327  C1  A1A8X 5  
A1A8X C10 C5  C 0 1 Y N N N N N 15.304 3.299  3.546  -2.262 1.766  -0.524 C10 A1A8X 6  
A1A8X C11 C6  C 0 1 Y N N N N N 15.801 4.184  4.482  -3.605 1.747  -0.529 C11 A1A8X 7  
A1A8X C2  C7  C 0 1 N N N N N N 15.993 -2.004 1.186  4.286  0.113  -0.081 C2  A1A8X 8  
A1A8X C4  C8  C 0 1 N N N N N N 13.868 -0.940 0.588  2.330  -0.892 -1.206 C4  A1A8X 9  
A1A8X C5  C9  C 0 1 N N S N N N 13.899 -0.965 2.143  1.887  -0.162 0.079  C5  A1A8X 10 
A1A8X C7  C10 C 0 1 Y N N N N N 14.077 0.511  6.290  -1.687 -2.135 0.634  C7  A1A8X 11 
A1A8X C8  C11 C 0 1 Y N N N N N 14.999 2.432  5.589  -2.994 -0.321 0.087  C8  A1A8X 12 
A1A8X N1  N2  N 0 1 N N N N N N 13.783 0.392  2.693  0.599  0.505  -0.128 N1  A1A8X 13 
A1A8X N3  N3  N 0 1 Y N N N N N 14.666 1.642  6.648  -2.874 -1.593 0.464  N3  A1A8X 14 
A1A8X N4  N4  N 0 1 Y N N N N N 15.623 3.643  5.767  -4.054 0.504  -0.165 N4  A1A8X 15 
A1A8X O1  O1  O 0 1 N N N N N N 14.938 -2.923 3.179  3.053  1.252  1.707  O1  A1A8X 16 
A1A8X H7  H1  H 0 1 N N N N N N 15.134 -2.020 -0.796 4.110  -0.187 -2.225 H7  A1A8X 17 
A1A8X H6  H2  H 0 1 N N N N N N 15.785 -0.429 -0.277 4.345  -1.691 -1.290 H6  A1A8X 18 
A1A8X H1  H3  H 0 1 N N N N N N 15.850 -1.078 3.143  2.863  1.760  -0.303 H1  A1A8X 19 
A1A8X H12 H4  H 0 1 N N N N N N 15.318 3.452  2.477  -1.629 2.606  -0.768 H12 A1A8X 20 
A1A8X H13 H5  H 0 1 N N N N N N 16.254 5.139  4.262  -4.236 2.586  -0.782 H13 A1A8X 21 
A1A8X H5  H6  H 0 1 N N N N N N 16.046 -3.087 1.001  4.612  -0.541 0.728  H5  A1A8X 22 
A1A8X H4  H7  H 0 1 N N N N N N 17.011 -1.593 1.253  5.079  0.811  -0.351 H4  A1A8X 23 
A1A8X H9  H8  H 0 1 N N N N N N 13.610 0.072  0.242  1.844  -0.447 -2.075 H9  A1A8X 24 
A1A8X H8  H9  H 0 1 N N N N N N 13.116 -1.656 0.224  2.079  -1.951 -1.139 H8  A1A8X 25 
A1A8X H2  H10 H 0 1 N N N N N N 13.051 -1.572 2.493  1.826  -0.862 0.913  H2  A1A8X 26 
A1A8X H11 H11 H 0 1 N N N N N N 13.793 -0.152 7.094  -1.629 -3.169 0.941  H11 A1A8X 27 
A1A8X H10 H12 H 0 1 N N N N N N 14.321 0.956  2.066  0.573  1.434  -0.403 H10 A1A8X 28 
A1A8X H14 H13 H 0 1 N N N N N N 15.896 4.056  6.636  -4.987 0.248  -0.097 H14 A1A8X 29 
A1A8X H3  H14 H 0 1 N N N N N N 14.475 -2.726 3.985  3.763  1.872  1.922  H3  A1A8X 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 
A1A8X C3  C4  SING N N 1  
A1A8X C3  C2  SING N N 2  
A1A8X C4  C5  SING N N 3  
A1A8X C2  C1  SING N N 4  
A1A8X C5  C1  SING N N 5  
A1A8X C5  N1  SING N N 6  
A1A8X C1  O1  SING N N 7  
A1A8X N1  C6  SING N N 8  
A1A8X C10 C9  SING Y N 9  
A1A8X C10 C11 DOUB Y N 10 
A1A8X C6  C9  DOUB Y N 11 
A1A8X C6  N2  SING Y N 12 
A1A8X C9  C8  SING Y N 13 
A1A8X C11 N4  SING Y N 14 
A1A8X N2  C7  DOUB Y N 15 
A1A8X C8  N4  SING Y N 16 
A1A8X C8  N3  DOUB Y N 17 
A1A8X C7  N3  SING Y N 18 
A1A8X C3  H7  SING N N 19 
A1A8X C3  H6  SING N N 20 
A1A8X C1  H1  SING N N 21 
A1A8X C10 H12 SING N N 22 
A1A8X C11 H13 SING N N 23 
A1A8X C2  H5  SING N N 24 
A1A8X C2  H4  SING N N 25 
A1A8X C4  H9  SING N N 26 
A1A8X C4  H8  SING N N 27 
A1A8X C5  H2  SING N N 28 
A1A8X C7  H11 SING N N 29 
A1A8X N1  H10 SING N N 30 
A1A8X N4  H14 SING N N 31 
A1A8X O1  H3  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 
A1A8X SMILES           ACDLabs              14.52   "OC1CCCC1Nc1ncnc2[NH]ccc21"                                                                                          
A1A8X InChI            InChI                1.06    "InChI=1S/C11H14N4O/c16-9-3-1-2-8(9)15-11-7-4-5-12-10(7)13-6-14-11/h4-6,8-9,16H,1-3H2,(H2,12,13,14,15)/t8-,9-/m0/s1" 
A1A8X InChIKey         InChI                1.06    JREHIIGFZSIFKV-IUCAKERBSA-N                                                                                          
A1A8X SMILES_CANONICAL CACTVS               3.385   "O[C@H]1CCC[C@@H]1Nc2ncnc3[nH]ccc23"                                                                                 
A1A8X SMILES           CACTVS               3.385   "O[CH]1CCC[CH]1Nc2ncnc3[nH]ccc23"                                                                                    
A1A8X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@H]3CCC[C@@H]3O"                                                                               
A1A8X SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC3CCCC3O"                                                                                        
# 
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 
A1A8X "SYSTEMATIC NAME" ACDLabs              14.52   "(1S,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol"        
A1A8X "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S},2~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclopentan-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 
A1A8X "Create component" 2024-09-21 RCSB 
A1A8X "Initial release"  2025-06-11 RCSB 
# 
