data_A1A84
# 
_chem_comp.id                                    A1A84 
_chem_comp.name                                  "(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pent-4-yn-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 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                        216.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A84 
_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        7HDV 
_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 
A1A84 N2  N1  N 0 1 Y N N N N N 14.844 -0.061 3.788  -0.412 -1.161 -1.149 N2  A1A84 1  
A1A84 C3  C1  C 0 1 N N N N N N 13.524 0.175  -0.182 3.294  0.504  0.023  C3  A1A84 2  
A1A84 C6  C2  C 0 1 Y N N N N N 15.075 1.106  3.085  -0.331 -0.252 -0.182 C6  A1A84 3  
A1A84 C9  C3  C 0 1 Y N N N N N 15.348 2.307  3.823  -1.522 0.306  0.309  C9  A1A84 4  
A1A84 C1  C4  C 0 1 N N N N N N 11.789 2.079  0.481  2.912  2.701  -1.402 C1  A1A84 5  
A1A84 C10 C5  C 0 1 Y N N N N N 15.649 3.707  3.584  -1.857 1.298  1.328  C10 A1A84 6  
A1A84 C11 C6  C 0 1 Y N N N N N 15.809 4.340  4.802  -3.195 1.409  1.337  C11 A1A84 7  
A1A84 C2  C7  C 0 1 N N N N N N 12.565 1.223  0.189  3.081  1.726  -0.770 C2  A1A84 8  
A1A84 C4  C8  C 0 1 N N S N N N 14.596 -0.162 0.918  2.127  -0.459 -0.201 C4  A1A84 9  
A1A84 C5  C9  C 0 1 N N N N N N 15.853 -0.842 0.230  2.408  -1.777 0.524  C5  A1A84 10 
A1A84 C7  C10 C 0 1 Y N N N N N 14.877 -0.059 5.163  -1.582 -1.534 -1.637 C7  A1A84 11 
A1A84 C8  C11 C 0 1 Y N N N N N 15.349 2.146  5.237  -2.744 -0.122 -0.240 C8  A1A84 12 
A1A84 N1  N2  N 0 1 N N N N N N 15.023 1.050  1.690  0.896  0.135  0.326  N1  A1A84 13 
A1A84 N3  N3  N 0 1 Y N N N N N 15.117 0.992  5.955  -2.722 -1.038 -1.207 N3  A1A84 14 
A1A84 N4  N4  N 0 1 Y N N N N N 15.633 3.377  5.803  -3.737 0.565  0.403  N4  A1A84 15 
A1A84 O1  O1  O 0 1 N N N N N N 15.469 -2.066 -0.330 2.674  -1.515 1.903  O1  A1A84 16 
A1A84 H4  H1  H 0 1 N N N N N N 12.959 -0.743 -0.401 4.224  0.027  -0.287 H4  A1A84 17 
A1A84 H3  H2  H 0 1 N N N N N N 14.055 0.503  -1.088 3.354  0.763  1.080  H3  A1A84 18 
A1A84 H2  H3  H 0 1 N N N N N N 11.099 2.840  0.741  2.760  3.572  -1.968 H2  A1A84 19 
A1A84 H10 H4  H 0 1 N N N N N N 15.734 4.176  2.615  -1.162 1.838  1.954  H10 A1A84 20 
A1A84 H11 H5  H 0 1 N N N N N N 16.029 5.386  4.954  -3.760 2.065  1.983  H11 A1A84 21 
A1A84 H1  H6  H 0 1 N N N N N N 14.154 -0.892 1.613  2.012  -0.648 -1.268 H1  A1A84 22 
A1A84 H5  H7  H 0 1 N N N N N N 16.637 -1.012 0.983  1.539  -2.430 0.439  H5  A1A84 23 
A1A84 H6  H8  H 0 1 N N N N N N 16.241 -0.182 -0.560 3.273  -2.263 0.072  H6  A1A84 24 
A1A84 H9  H9  H 0 1 N N N N N N 14.690 -1.003 5.654  -1.603 -2.276 -2.421 H9  A1A84 25 
A1A84 H8  H10 H 0 1 N N N N N N 15.948 1.261  1.375  0.941  0.800  1.031  H8  A1A84 26 
A1A84 H12 H11 H 0 1 N N N N N N 15.702 3.553  6.785  -4.686 0.468  0.224  H12 A1A84 27 
A1A84 H7  H12 H 0 1 N N N N N N 16.220 -2.475 -0.743 2.861  -2.308 2.425  H7  A1A84 28 
# 
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 
A1A84 O1  C5  SING N N 1  
A1A84 C3  C2  SING N N 2  
A1A84 C3  C4  SING N N 3  
A1A84 C2  C1  TRIP N N 4  
A1A84 C5  C4  SING N N 5  
A1A84 C4  N1  SING N N 6  
A1A84 N1  C6  SING N N 7  
A1A84 C6  N2  DOUB Y N 8  
A1A84 C6  C9  SING Y N 9  
A1A84 C10 C9  SING Y N 10 
A1A84 C10 C11 DOUB Y N 11 
A1A84 N2  C7  SING Y N 12 
A1A84 C9  C8  DOUB Y N 13 
A1A84 C11 N4  SING Y N 14 
A1A84 C7  N3  DOUB Y N 15 
A1A84 C8  N4  SING Y N 16 
A1A84 C8  N3  SING Y N 17 
A1A84 C3  H4  SING N N 18 
A1A84 C3  H3  SING N N 19 
A1A84 C1  H2  SING N N 20 
A1A84 C10 H10 SING N N 21 
A1A84 C11 H11 SING N N 22 
A1A84 C4  H1  SING N N 23 
A1A84 C5  H5  SING N N 24 
A1A84 C5  H6  SING N N 25 
A1A84 C7  H9  SING N N 26 
A1A84 N1  H8  SING N N 27 
A1A84 N4  H12 SING N N 28 
A1A84 O1  H7  SING N N 29 
# 
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 
A1A84 SMILES           ACDLabs              14.52   "C#CCC(CO)Nc1ncnc2[NH]ccc21"                                                                                      
A1A84 InChI            InChI                1.06    "InChI=1S/C11H12N4O/c1-2-3-8(6-16)15-11-9-4-5-12-10(9)13-7-14-11/h1,4-5,7-8,16H,3,6H2,(H2,12,13,14,15)/t8-/m0/s1" 
A1A84 InChIKey         InChI                1.06    AOIANZUADVNHSQ-QMMMGPOBSA-N                                                                                       
A1A84 SMILES_CANONICAL CACTVS               3.385   "OC[C@H](CC#C)Nc1ncnc2[nH]ccc12"                                                                                  
A1A84 SMILES           CACTVS               3.385   "OC[CH](CC#C)Nc1ncnc2[nH]ccc12"                                                                                   
A1A84 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C#CC[C@@H](CO)Nc1c2cc[nH]c2ncn1"                                                                                 
A1A84 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C#CCC(CO)Nc1c2cc[nH]c2ncn1"                                                                                      
# 
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 
A1A84 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pent-4-yn-1-ol"     
A1A84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)pent-4-yn-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 
A1A84 "Create component" 2024-09-22 RCSB 
A1A84 "Initial release"  2025-06-11 RCSB 
# 
