data_A1A9N
# 
_chem_comp.id                                    A1A9N 
_chem_comp.name                                  "(3R)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-23 
_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                        234.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9N 
_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        7HEB 
_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 
A1A9N N2  N1  N 0 1 Y N N N N N 14.702 -0.145 3.932  -0.686 -1.441 -0.576 N2  A1A9N 1  
A1A9N C3  C1  C 0 1 N N R N N N 14.282 -0.444 1.029  1.849  -0.359 -0.076 C3  A1A9N 2  
A1A9N C6  C2  C 0 1 Y N N N N N 15.322 2.111  5.263  -3.027 -0.131 -0.196 C6  A1A9N 3  
A1A9N C9  C3  C 0 1 Y N N N N N 15.769 4.275  4.743  -3.492 1.938  0.537  C9  A1A9N 4  
A1A9N C12 C4  C 0 1 N N N N N N 12.161 -1.789 0.454  4.266  -0.169 -0.677 C12 A1A9N 5  
A1A9N C1  C5  C 0 1 N N N N N N 16.679 -1.331 0.465  1.064  -2.270 1.330  C1  A1A9N 6  
A1A9N C10 C6  C 0 1 N N N N N N 12.738 -0.359 0.434  3.002  0.616  -0.322 C10 A1A9N 7  
A1A9N C11 C7  C 0 1 N N N N N N 11.853 0.599  1.318  2.641  1.552  -1.477 C11 A1A9N 8  
A1A9N C2  C8  C 0 1 N N N N N N 15.298 -0.894 -0.091 2.156  -1.212 1.157  C2  A1A9N 9  
A1A9N C4  C9  C 0 1 Y N N N N N 14.890 0.971  3.143  -0.612 -0.194 -0.119 C4  A1A9N 10 
A1A9N C5  C10 C 0 1 Y N N N N N 14.832 -0.083 5.305  -1.852 -2.005 -0.830 C5  A1A9N 11 
A1A9N C7  C11 C 0 1 Y N N N N N 15.226 2.220  3.823  -1.808 0.511  0.088  C7  A1A9N 12 
A1A9N C8  C12 C 0 1 Y N N N N N 15.522 3.627  3.530  -2.152 1.850  0.561  C8  A1A9N 13 
A1A9N N1  N2  N 0 1 N N N N N N 14.736 0.818  1.735  0.612  0.393  0.147  N1  A1A9N 14 
A1A9N N3  N3  N 0 1 Y N N N N N 15.133 0.998  6.025  -2.997 -1.383 -0.651 N3  A1A9N 15 
A1A9N N4  N4  N 0 1 Y N N N N N 15.644 3.352  5.724  -4.027 0.759  0.086  N4  A1A9N 16 
A1A9N O1  O1  O 0 1 N N N N N N 12.809 0.128  -0.880 3.235  1.385  0.860  O1  A1A9N 17 
A1A9N H1  H1  H 0 1 N N N N N N 14.268 -1.249 1.779  1.729  -1.007 -0.945 H1  A1A9N 18 
A1A9N H10 H2  H 0 1 N N N N N N 16.014 5.319  4.873  -4.063 2.807  0.830  H10 A1A9N 19 
A1A9N H17 H3  H 0 1 N N N N N N 12.114 -2.151 1.491  4.089  -0.755 -1.578 H17 A1A9N 20 
A1A9N H15 H4  H 0 1 N N N N N N 11.149 -1.782 0.022  5.088  0.526  -0.852 H15 A1A9N 21 
A1A9N H16 H5  H 0 1 N N N N N N 12.808 -2.454 -0.137 4.524  -0.835 0.146  H16 A1A9N 22 
A1A9N H2  H6  H 0 1 N N N N N N 17.332 -1.630 -0.368 1.032  -2.907 0.446  H2  A1A9N 23 
A1A9N H3  H7  H 0 1 N N N N N N 17.138 -0.491 1.008  1.283  -2.877 2.208  H3  A1A9N 24 
A1A9N H4  H8  H 0 1 N N N N N N 16.546 -2.181 1.150  0.100  -1.779 1.459  H4  A1A9N 25 
A1A9N H14 H9  H 0 1 N N N N N N 11.803 0.209  2.345  2.463  0.965  -2.378 H14 A1A9N 26 
A1A9N H13 H10 H 0 1 N N N N N N 12.299 1.604  1.329  1.740  2.111  -1.224 H13 A1A9N 27 
A1A9N H12 H11 H 0 1 N N N N N N 10.838 0.653  0.897  3.462  2.247  -1.652 H12 A1A9N 28 
A1A9N H5  H12 H 0 1 N N N N N N 15.451 -0.051 -0.781 3.121  -1.703 1.028  H5  A1A9N 29 
A1A9N H6  H13 H 0 1 N N N N N N 14.859 -1.741 -0.639 2.188  -0.575 2.040  H6  A1A9N 30 
A1A9N H8  H14 H 0 1 N N N N N N 14.674 -1.002 5.850  -1.867 -3.020 -1.200 H8  A1A9N 31 
A1A9N H9  H15 H 0 1 N N N N N N 15.545 4.081  2.550  -1.462 2.621  0.871  H9  A1A9N 32 
A1A9N H7  H16 H 0 1 N N N N N N 15.633 1.029  1.347  0.651  1.303  0.480  H7  A1A9N 33 
A1A9N H11 H17 H 0 1 N N N N N N 15.775 3.560  6.693  -4.975 0.582  -0.018 H11 A1A9N 34 
A1A9N H18 H18 H 0 1 N N N N N N 13.166 1.008  -0.873 3.954  2.026  0.776  H18 A1A9N 35 
# 
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 
A1A9N O1  C10 SING N N 1  
A1A9N C2  C1  SING N N 2  
A1A9N C2  C3  SING N N 3  
A1A9N C10 C12 SING N N 4  
A1A9N C10 C3  SING N N 5  
A1A9N C10 C11 SING N N 6  
A1A9N C3  N1  SING N N 7  
A1A9N N1  C4  SING N N 8  
A1A9N C4  C7  DOUB Y N 9  
A1A9N C4  N2  SING Y N 10 
A1A9N C8  C7  SING Y N 11 
A1A9N C8  C9  DOUB Y N 12 
A1A9N C7  C6  SING Y N 13 
A1A9N N2  C5  DOUB Y N 14 
A1A9N C9  N4  SING Y N 15 
A1A9N C6  N4  SING Y N 16 
A1A9N C6  N3  DOUB Y N 17 
A1A9N C5  N3  SING Y N 18 
A1A9N C3  H1  SING N N 19 
A1A9N C9  H10 SING N N 20 
A1A9N C12 H17 SING N N 21 
A1A9N C12 H15 SING N N 22 
A1A9N C12 H16 SING N N 23 
A1A9N C1  H2  SING N N 24 
A1A9N C1  H3  SING N N 25 
A1A9N C1  H4  SING N N 26 
A1A9N C11 H14 SING N N 27 
A1A9N C11 H13 SING N N 28 
A1A9N C11 H12 SING N N 29 
A1A9N C2  H5  SING N N 30 
A1A9N C2  H6  SING N N 31 
A1A9N C5  H8  SING N N 32 
A1A9N C8  H9  SING N N 33 
A1A9N N1  H7  SING N N 34 
A1A9N N4  H11 SING N N 35 
A1A9N O1  H18 SING N N 36 
# 
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 
A1A9N SMILES           ACDLabs              14.52   "CC(C)(O)C(CC)Nc1ncnc2[NH]ccc21"                                                                                     
A1A9N InChI            InChI                1.06    "InChI=1S/C12H18N4O/c1-4-9(12(2,3)17)16-11-8-5-6-13-10(8)14-7-15-11/h5-7,9,17H,4H2,1-3H3,(H2,13,14,15,16)/t9-/m1/s1" 
A1A9N InChIKey         InChI                1.06    GNZPGGWINUDORD-SECBINFHSA-N                                                                                          
A1A9N SMILES_CANONICAL CACTVS               3.385   "CC[C@@H](Nc1ncnc2[nH]ccc12)C(C)(C)O"                                                                                
A1A9N SMILES           CACTVS               3.385   "CC[CH](Nc1ncnc2[nH]ccc12)C(C)(C)O"                                                                                  
A1A9N SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC[C@H](C(C)(C)O)Nc1c2cc[nH]c2ncn1"                                                                                 
A1A9N SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(C(C)(C)O)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 
A1A9N "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol"     
A1A9N "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-2-methyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentan-2-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 
A1A9N "Create component" 2024-09-23 RCSB 
A1A9N "Initial release"  2025-06-11 RCSB 
# 
