data_A1A97
# 
_chem_comp.id                                    A1A97 
_chem_comp.name                                  "(2S)-3-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 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                        260.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A97 
_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        7HER 
_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 
A1A97 N2  N1  N 0 1 Y N N N N N 15.007 -0.105 3.895  -1.488 -1.295 -1.167 N2  A1A97 1  
A1A97 C3  C1  C 0 1 N N N N N N 14.162 -0.031 -0.419 2.557  -1.064 0.046  C3  A1A97 2  
A1A97 C6  C2  C 0 1 N N N N N N 10.701 1.115  0.858  4.273  2.043  0.012  C6  A1A97 3  
A1A97 C9  C3  C 0 1 Y N N N N N 15.267 1.020  3.135  -1.099 -0.483 -0.189 C9  A1A97 4  
A1A97 C12 C4  C 0 1 Y N N N N N 15.472 2.275  3.832  -2.019 0.456  0.303  C12 A1A97 5  
A1A97 C14 C5  C 0 1 Y N N N N N 15.818 4.347  4.806  -3.203 2.070  1.337  C14 A1A97 6  
A1A97 C1  C6  C 0 1 N N N N N N 16.022 -1.389 0.733  0.914  -2.888 0.512  C1  A1A97 7  
A1A97 C10 C7  C 0 1 Y N N N N N 14.943 -0.026 5.275  -2.709 -1.223 -1.666 C10 A1A97 8  
A1A97 C11 C8  C 0 1 Y N N N N N 15.373 2.185  5.273  -3.308 0.496  -0.259 C11 A1A97 9  
A1A97 C13 C9  C 0 1 Y N N N N N 15.765 3.682  3.592  -1.990 1.492  1.334  C13 A1A97 10 
A1A97 C2  C10 C 0 1 N N S N N N 14.844 -0.357 0.988  1.126  -1.548 -0.197 C2  A1A97 11 
A1A97 C4  C11 C 0 1 N N N N N N 12.846 0.832  -0.357 2.808  0.210  -0.762 C4  A1A97 12 
A1A97 C5  C12 C 0 1 N N N N N N 12.212 0.915  1.060  4.280  0.639  -0.627 C5  A1A97 13 
A1A97 C7  C13 C 0 1 N N N N N N 10.373 0.693  -0.583 2.874  2.611  -0.334 C7  A1A97 14 
A1A97 C8  C14 C 0 1 N N N N N N 11.699 0.270  -1.241 1.958  1.369  -0.201 C8  A1A97 15 
A1A97 N1  N2  N 0 1 N N N N N N 15.323 0.862  1.728  0.181  -0.561 0.331  N1  A1A97 16 
A1A97 N3  N3  N 0 1 Y N N N N N 15.111 1.072  6.028  -3.603 -0.360 -1.236 N3  A1A97 17 
A1A97 N4  N4  N 0 1 Y N N N N N 15.594 3.422  5.785  -4.000 1.482  0.388  N4  A1A97 18 
A1A97 O1  O1  O 0 1 N N N N N N 16.793 -0.939 -0.349 1.242  -2.752 1.896  O1  A1A97 19 
A1A97 H6  H1  H 0 1 N N N N N N 13.917 -0.987 -0.905 2.694  -0.854 1.107  H6  A1A97 20 
A1A97 H5  H2  H 0 1 N N N N N N 14.895 0.514  -1.032 3.260  -1.837 -0.265 H5  A1A97 21 
A1A97 H11 H3  H 0 1 N N N N N N 10.438 2.172  1.010  4.398  1.971  1.093  H11 A1A97 22 
A1A97 H10 H4  H 0 1 N N N N N N 10.140 0.491  1.570  5.057  2.664  -0.422 H10 A1A97 23 
A1A97 H19 H5  H 0 1 N N N N N N 16.002 5.401  4.951  -3.505 2.876  1.989  H19 A1A97 24 
A1A97 H4  H6  H 0 1 N N N N N N 15.602 -2.379 0.501  -0.129 -3.189 0.414  H4  A1A97 25 
A1A97 H3  H7  H 0 1 N N N N N N 16.652 -1.460 1.632  1.555  -3.644 0.059  H3  A1A97 26 
A1A97 H17 H8  H 0 1 N N N N N N 14.736 -0.946 5.802  -2.984 -1.902 -2.460 H17 A1A97 27 
A1A97 H18 H9  H 0 1 N N N N N N 15.917 4.134  2.623  -1.156 1.743  1.971  H18 A1A97 28 
A1A97 H1  H10 H 0 1 N N N N N N 14.090 -0.865 1.607  0.961  -1.673 -1.267 H1  A1A97 29 
A1A97 H7  H11 H 0 1 N N N N N N 13.084 1.851  -0.696 2.564  0.041  -1.811 H7  A1A97 30 
A1A97 H9  H12 H 0 1 N N N N N N 12.400 -0.016 1.614  4.750  0.678  -1.610 H9  A1A97 31 
A1A97 H8  H13 H 0 1 N N N N N N 12.636 1.765  1.616  4.815  -0.061 0.015  H8  A1A97 32 
A1A97 H13 H14 H 0 1 N N N N N N 9.931  1.537  -1.133 2.583  3.383  0.378  H13 A1A97 33 
A1A97 H12 H15 H 0 1 N N N N N N 9.668  -0.151 -0.578 2.856  3.000  -1.352 H12 A1A97 34 
A1A97 H14 H16 H 0 1 N N N N N N 11.763 -0.827 -1.290 1.052  1.498  -0.793 H14 A1A97 35 
A1A97 H15 H17 H 0 1 N N N N N N 11.766 0.687  -2.257 1.710  1.188  0.845  H15 A1A97 36 
A1A97 H16 H18 H 0 1 N N N N N N 16.288 0.963  1.484  0.452  0.037  1.045  H16 A1A97 37 
A1A97 H20 H19 H 0 1 N N N N N N 15.593 3.631  6.763  -4.919 1.730  0.203  H20 A1A97 38 
A1A97 H2  H20 H 0 1 N N N N N N 17.502 -1.551 -0.510 1.131  -3.564 2.408  H2  A1A97 39 
# 
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 
A1A97 C8  C7  SING N N 1  
A1A97 C8  C4  SING N N 2  
A1A97 C7  C6  SING N N 3  
A1A97 C3  C4  SING N N 4  
A1A97 C3  C2  SING N N 5  
A1A97 C4  C5  SING N N 6  
A1A97 O1  C1  SING N N 7  
A1A97 C1  C2  SING N N 8  
A1A97 C6  C5  SING N N 9  
A1A97 C2  N1  SING N N 10 
A1A97 N1  C9  SING N N 11 
A1A97 C9  C12 DOUB Y N 12 
A1A97 C9  N2  SING Y N 13 
A1A97 C13 C12 SING Y N 14 
A1A97 C13 C14 DOUB Y N 15 
A1A97 C12 C11 SING Y N 16 
A1A97 N2  C10 DOUB Y N 17 
A1A97 C14 N4  SING Y N 18 
A1A97 C11 N4  SING Y N 19 
A1A97 C11 N3  DOUB Y N 20 
A1A97 C10 N3  SING Y N 21 
A1A97 C3  H6  SING N N 22 
A1A97 C3  H5  SING N N 23 
A1A97 C6  H11 SING N N 24 
A1A97 C6  H10 SING N N 25 
A1A97 C14 H19 SING N N 26 
A1A97 C1  H4  SING N N 27 
A1A97 C1  H3  SING N N 28 
A1A97 C10 H17 SING N N 29 
A1A97 C13 H18 SING N N 30 
A1A97 C2  H1  SING N N 31 
A1A97 C4  H7  SING N N 32 
A1A97 C5  H9  SING N N 33 
A1A97 C5  H8  SING N N 34 
A1A97 C7  H13 SING N N 35 
A1A97 C7  H12 SING N N 36 
A1A97 C8  H14 SING N N 37 
A1A97 C8  H15 SING N N 38 
A1A97 N1  H16 SING N N 39 
A1A97 N4  H20 SING N N 40 
A1A97 O1  H2  SING N N 41 
# 
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 
A1A97 SMILES           ACDLabs              14.52   "OCC(CC1CCCC1)Nc1ncnc2[NH]ccc21"                                                                                                   
A1A97 InChI            InChI                1.06    "InChI=1S/C14H20N4O/c19-8-11(7-10-3-1-2-4-10)18-14-12-5-6-15-13(12)16-9-17-14/h5-6,9-11,19H,1-4,7-8H2,(H2,15,16,17,18)/t11-/m0/s1" 
A1A97 InChIKey         InChI                1.06    AFFQKUXRBCCIQK-NSHDSACASA-N                                                                                                        
A1A97 SMILES_CANONICAL CACTVS               3.385   "OC[C@H](CC1CCCC1)Nc2ncnc3[nH]ccc23"                                                                                               
A1A97 SMILES           CACTVS               3.385   "OC[CH](CC1CCCC1)Nc2ncnc3[nH]ccc23"                                                                                                
A1A97 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@@H](CC3CCCC3)CO"                                                                                            
A1A97 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC(CC3CCCC3)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 
A1A97 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"     
A1A97 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-cyclopentyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-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 
A1A97 "Create component" 2024-09-24 RCSB 
A1A97 "Initial release"  2025-06-11 RCSB 
# 
