data_A1A96
# 
_chem_comp.id                                    A1A96 
_chem_comp.name                                  "(2R)-3-cyclohexyl-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                               "C15 H22 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                        274.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A96 
_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        7HEQ 
_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 
A1A96 N2  N1  N 0 1 Y N N N N N 14.829 -0.306 4.269  -1.601 0.596  -1.504 N2  A1A96 1  
A1A96 C3  C1  C 0 1 N N N N N N 14.426 0.471  -0.442 2.087  1.387  0.410  C3  A1A96 2  
A1A96 C6  C2  C 0 1 N N N N N N 10.810 0.766  0.871  4.300  -1.713 0.974  C6  A1A96 3  
A1A96 C9  C3  C 0 1 N N N N N N 12.224 1.110  -1.623 2.820  -0.394 -1.183 C9  A1A96 4  
A1A96 C12 C4  C 0 1 Y N N N N N 15.400 2.177  5.210  -3.518 -0.861 -0.262 C12 A1A96 5  
A1A96 C14 C5  C 0 1 Y N N N N N 15.592 3.363  3.294  -2.550 -0.934 1.817  C14 A1A96 6  
A1A96 C1  C6  C 0 1 N N N N N N 16.544 -0.432 0.427  0.326  3.024  -0.269 C1  A1A96 7  
A1A96 C10 C7  C 0 1 Y N N N N N 15.016 0.686  3.341  -1.410 0.320  -0.217 C10 A1A96 8  
A1A96 C11 C8  C 0 1 Y N N N N N 14.944 -0.007 5.575  -2.680 0.174  -2.138 C11 A1A96 9  
A1A96 C13 C9  C 0 1 Y N N N N N 15.313 2.038  3.788  -2.385 -0.433 0.454  C13 A1A96 10 
A1A96 C15 C10 C 0 1 Y N N N N N 15.809 4.206  4.380  -3.714 -1.602 1.847  C15 A1A96 11 
A1A96 C2  C11 C 0 1 N N R N N N 15.429 0.597  0.769  0.729  1.548  -0.277 C2  A1A96 12 
A1A96 C4  C12 C 0 1 N N N N N N 12.998 1.049  -0.289 2.551  -0.066 0.287  C4  A1A96 13 
A1A96 C5  C13 C 0 1 N N N N N N 12.150 0.172  0.634  3.836  -0.261 1.096  C5  A1A96 14 
A1A96 C7  C14 C 0 1 N N N N N N 10.013 0.814  -0.415 4.568  -2.041 -0.496 C7  A1A96 15 
A1A96 C8  C15 C 0 1 N N N N N N 10.787 1.605  -1.458 3.284  -1.846 -1.305 C8  A1A96 16 
A1A96 N1  N2  N 0 1 N N N N N N 14.851 0.185  2.053  -0.277 0.763  0.442  N1  A1A96 17 
A1A96 N3  N3  N 0 1 Y N N N N N 15.214 1.174  6.117  -3.620 -0.534 -1.549 N3  A1A96 18 
A1A96 N4  N4  N 0 1 Y N N N N N 15.699 3.475  5.562  -4.302 -1.567 0.609  N4  A1A96 19 
A1A96 O1  O1  O 0 1 N N N N N N 15.897 -1.664 0.284  0.348  3.517  1.071  O1  A1A96 20 
A1A96 H5  H1  H 0 1 N N N N N N 14.319 -0.601 -0.663 2.815  2.042  -0.068 H5  A1A96 21 
A1A96 H6  H2  H 0 1 N N N N N N 14.890 0.978  -1.301 1.995  1.652  1.463  H6  A1A96 22 
A1A96 H10 H3  H 0 1 N N N N N N 10.931 1.788  1.259  5.214  -1.852 1.550  H10 A1A96 23 
A1A96 H11 H4  H 0 1 N N N N N N 10.269 0.155  1.609  3.524  -2.376 1.358  H11 A1A96 24 
A1A96 H17 H5  H 0 1 N N N N N N 12.199 0.101  -2.060 1.905  -0.255 -1.759 H17 A1A96 25 
A1A96 H16 H6  H 0 1 N N N N N N 12.754 1.792  -2.305 3.595  0.269  -1.567 H16 A1A96 26 
A1A96 H20 H7  H 0 1 N N N N N N 15.627 3.653  2.254  -1.867 -0.794 2.642  H20 A1A96 27 
A1A96 H4  H8  H 0 1 N N N N N N 17.283 -0.480 1.240  1.026  3.595  -0.879 H4  A1A96 28 
A1A96 H3  H9  H 0 1 N N N N N N 17.048 -0.153 -0.510 -0.680 3.127  -0.678 H3  A1A96 29 
A1A96 H19 H10 H 0 1 N N N N N N 14.799 -0.825 6.265  -2.797 0.421  -3.183 H19 A1A96 30 
A1A96 H21 H11 H 0 1 N N N N N N 16.028 5.262  4.317  -4.126 -2.095 2.716  H21 A1A96 31 
A1A96 H1  H12 H 0 1 N N N N N N 15.844 1.615  0.815  0.798  1.195  -1.306 H1  A1A96 32 
A1A96 H7  H13 H 0 1 N N N N N N 13.065 2.062  0.134  1.776  -0.729 0.672  H7  A1A96 33 
A1A96 H8  H14 H 0 1 N N N N N N 12.025 -0.818 0.171  3.644  -0.027 2.144  H8  A1A96 34 
A1A96 H9  H15 H 0 1 N N N N N N 12.668 0.063  1.598  4.611  0.402  0.712  H9  A1A96 35 
A1A96 H12 H16 H 0 1 N N N N N N 9.044  1.301  -0.229 5.344  -1.378 -0.880 H12 A1A96 36 
A1A96 H13 H17 H 0 1 N N N N N N 9.844  -0.210 -0.781 4.899  -3.076 -0.583 H13 A1A96 37 
A1A96 H14 H18 H 0 1 N N N N N N 10.811 2.662  -1.153 2.509  -2.509 -0.920 H14 A1A96 38 
A1A96 H15 H19 H 0 1 N N N N N N 10.270 1.514  -2.425 3.476  -2.080 -2.352 H15 A1A96 39 
A1A96 H18 H20 H 0 1 N N N N N N 13.865 0.245  1.899  -0.150 0.554  1.381  H18 A1A96 40 
A1A96 H22 H21 H 0 1 N N N N N N 15.815 3.827  6.491  -5.151 -1.980 0.384  H22 A1A96 41 
A1A96 H2  H22 H 0 1 N N N N N N 16.536 -2.335 0.073  0.103  4.449  1.152  H2  A1A96 42 
# 
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 
A1A96 C9  C8  SING N N 1  
A1A96 C9  C4  SING N N 2  
A1A96 C8  C7  SING N N 3  
A1A96 C3  C4  SING N N 4  
A1A96 C3  C2  SING N N 5  
A1A96 C7  C6  SING N N 6  
A1A96 C4  C5  SING N N 7  
A1A96 O1  C1  SING N N 8  
A1A96 C1  C2  SING N N 9  
A1A96 C5  C6  SING N N 10 
A1A96 C2  N1  SING N N 11 
A1A96 N1  C10 SING N N 12 
A1A96 C14 C13 SING Y N 13 
A1A96 C14 C15 DOUB Y N 14 
A1A96 C10 C13 DOUB Y N 15 
A1A96 C10 N2  SING Y N 16 
A1A96 C13 C12 SING Y N 17 
A1A96 N2  C11 DOUB Y N 18 
A1A96 C15 N4  SING Y N 19 
A1A96 C12 N4  SING Y N 20 
A1A96 C12 N3  DOUB Y N 21 
A1A96 C11 N3  SING Y N 22 
A1A96 C3  H5  SING N N 23 
A1A96 C3  H6  SING N N 24 
A1A96 C6  H10 SING N N 25 
A1A96 C6  H11 SING N N 26 
A1A96 C9  H17 SING N N 27 
A1A96 C9  H16 SING N N 28 
A1A96 C14 H20 SING N N 29 
A1A96 C1  H4  SING N N 30 
A1A96 C1  H3  SING N N 31 
A1A96 C11 H19 SING N N 32 
A1A96 C15 H21 SING N N 33 
A1A96 C2  H1  SING N N 34 
A1A96 C4  H7  SING N N 35 
A1A96 C5  H8  SING N N 36 
A1A96 C5  H9  SING N N 37 
A1A96 C7  H12 SING N N 38 
A1A96 C7  H13 SING N N 39 
A1A96 C8  H14 SING N N 40 
A1A96 C8  H15 SING N N 41 
A1A96 N1  H18 SING N N 42 
A1A96 N4  H22 SING N N 43 
A1A96 O1  H2  SING N N 44 
# 
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 
A1A96 SMILES           ACDLabs              14.52   "OCC(CC1CCCCC1)Nc1ncnc2[NH]ccc21"                                                                                                      
A1A96 InChI            InChI                1.06    "InChI=1S/C15H22N4O/c20-9-12(8-11-4-2-1-3-5-11)19-15-13-6-7-16-14(13)17-10-18-15/h6-7,10-12,20H,1-5,8-9H2,(H2,16,17,18,19)/t12-/m1/s1" 
A1A96 InChIKey         InChI                1.06    KYAYVUXAWNTPBH-GFCCVEGCSA-N                                                                                                            
A1A96 SMILES_CANONICAL CACTVS               3.385   "OC[C@@H](CC1CCCCC1)Nc2ncnc3[nH]ccc23"                                                                                                 
A1A96 SMILES           CACTVS               3.385   "OC[CH](CC1CCCCC1)Nc2ncnc3[nH]ccc23"                                                                                                   
A1A96 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N[C@H](CC3CCCCC3)CO"                                                                                                
A1A96 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC(CC3CCCCC3)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 
A1A96 "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-3-cyclohexyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"     
A1A96 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-3-cyclohexyl-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 
A1A96 "Create component" 2024-09-24 RCSB 
A1A96 "Initial release"  2025-06-11 RCSB 
# 
