data_A1A9D
# 
_chem_comp.id                                    A1A9D 
_chem_comp.name                                  "[(2S,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 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                        232.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9D 
_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        7HE1 
_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 
A1A9D N2  N1  N 0 1 Y N N N N N 14.948 -0.049 3.872  -0.254 -1.346 -0.673 N2  A1A9D 1  
A1A9D C3  C1  C 0 1 N N N N N N 14.940 1.934  -0.500 2.510  2.054  -0.023 C3  A1A9D 2  
A1A9D C6  C2  C 0 1 Y N N N N N 14.904 -0.062 5.262  -1.342 -1.950 -1.115 C6  A1A9D 3  
A1A9D C9  C3  C 0 1 Y N N N N N 15.659 3.729  3.790  -2.091 1.611  0.794  C9  A1A9D 4  
A1A9D C12 C4  C 0 1 N N N N N N 15.937 -1.018 0.601  2.395  -1.234 1.293  C12 A1A9D 5  
A1A9D C1  C5  C 0 1 N N N N N N 12.734 0.958  -0.185 3.690  0.472  -1.597 C1  A1A9D 6  
A1A9D C10 C6  C 0 1 Y N N N N N 15.727 4.330  5.027  -3.427 1.601  0.659  C10 A1A9D 7  
A1A9D C11 C7  C 0 1 N N S N N N 14.767 -0.018 0.920  2.023  -0.344 0.106  C11 A1A9D 8  
A1A9D C2  C8  C 0 1 N N S N N N 14.202 0.637  -0.366 3.157  0.658  -0.175 C2  A1A9D 9  
A1A9D C4  C9  C 0 1 N N N N N N 15.056 2.334  0.969  1.003  1.762  -0.235 C4  A1A9D 10 
A1A9D C5  C10 C 0 1 Y N N N N N 15.188 1.112  3.191  -0.327 -0.183 -0.033 C5  A1A9D 11 
A1A9D C7  C11 C 0 1 Y N N N N N 15.303 2.128  5.349  -2.725 -0.289 -0.325 C7  A1A9D 12 
A1A9D C8  C12 C 0 1 Y N N N N N 15.380 2.316  3.954  -1.593 0.390  0.163  C8  A1A9D 13 
A1A9D N1  N2  N 0 1 N N N N N N 15.234 1.106  1.765  0.815  0.446  0.428  N1  A1A9D 14 
A1A9D N3  N3  N 0 1 Y N N N N N 15.063 0.984  6.064  -2.548 -1.450 -0.954 N3  A1A9D 15 
A1A9D N4  N4  N 0 1 Y N N N N N 15.509 3.345  6.025  -3.818 0.469  -0.009 N4  A1A9D 16 
A1A9D O1  O1  O 0 1 N N N N N N 15.495 -2.064 -0.220 1.380  -2.221 1.486  O1  A1A9D 17 
A1A9D H6  H1  H 0 1 N N N N N N 15.928 1.794  -0.963 2.688  2.455  0.975  H6  A1A9D 18 
A1A9D H7  H2  H 0 1 N N N N N N 14.365 2.672  -1.079 2.882  2.737  -0.787 H7  A1A9D 19 
A1A9D H10 H3  H 0 1 N N N N N N 14.723 -1.016 5.735  -1.238 -2.894 -1.630 H10 A1A9D 20 
A1A9D H11 H4  H 0 1 N N N N N N 15.793 4.232  2.844  -1.498 2.375  1.276  H11 A1A9D 21 
A1A9D H14 H5  H 0 1 N N N N N N 16.319 -1.437 1.544  3.347  -1.727 1.093  H14 A1A9D 22 
A1A9D H15 H6  H 0 1 N N N N N N 16.744 -0.475 0.088  2.484  -0.623 2.191  H15 A1A9D 23 
A1A9D H3  H7  H 0 1 N N N N N N 12.163 0.023  -0.083 4.457  1.220  -1.799 H3  A1A9D 24 
A1A9D H4  H8  H 0 1 N N N N N N 12.601 1.569  0.720  4.120  -0.524 -1.697 H4  A1A9D 25 
A1A9D H5  H9  H 0 1 N N N N N N 12.370 1.516  -1.060 2.873  0.589  -2.310 H5  A1A9D 26 
A1A9D H12 H10 H 0 1 N N N N N N 15.915 5.378  5.208  -4.094 2.369  1.021  H12 A1A9D 27 
A1A9D H2  H11 H 0 1 N N N N N N 13.961 -0.565 1.431  1.839  -0.959 -0.776 H2  A1A9D 28 
A1A9D H1  H12 H 0 1 N N N N N N 14.365 -0.012 -1.239 3.962  0.534  0.549  H1  A1A9D 29 
A1A9D H9  H13 H 0 1 N N N N N N 15.923 2.997  1.108  0.392  2.526  0.245  H9  A1A9D 30 
A1A9D H8  H14 H 0 1 N N N N N N 14.141 2.855  1.287  0.771  1.693  -1.298 H8  A1A9D 31 
A1A9D H13 H15 H 0 1 N N N N N N 15.503 3.488  7.015  -4.735 0.240  -0.225 H13 A1A9D 32 
A1A9D H16 H16 H 0 1 N N N N N N 16.218 -2.654 -0.399 1.551  -2.822 2.224  H16 A1A9D 33 
# 
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 
A1A9D C3  C2  SING N N 1  
A1A9D C3  C4  SING N N 2  
A1A9D C2  C1  SING N N 3  
A1A9D C2  C11 SING N N 4  
A1A9D O1  C12 SING N N 5  
A1A9D C12 C11 SING N N 6  
A1A9D C11 N1  SING N N 7  
A1A9D C4  N1  SING N N 8  
A1A9D N1  C5  SING N N 9  
A1A9D C5  N2  DOUB Y N 10 
A1A9D C5  C8  SING Y N 11 
A1A9D C9  C8  SING Y N 12 
A1A9D C9  C10 DOUB Y N 13 
A1A9D N2  C6  SING Y N 14 
A1A9D C8  C7  DOUB Y N 15 
A1A9D C10 N4  SING Y N 16 
A1A9D C6  N3  DOUB Y N 17 
A1A9D C7  N4  SING Y N 18 
A1A9D C7  N3  SING Y N 19 
A1A9D C3  H6  SING N N 20 
A1A9D C3  H7  SING N N 21 
A1A9D C6  H10 SING N N 22 
A1A9D C9  H11 SING N N 23 
A1A9D C12 H14 SING N N 24 
A1A9D C12 H15 SING N N 25 
A1A9D C1  H3  SING N N 26 
A1A9D C1  H4  SING N N 27 
A1A9D C1  H5  SING N N 28 
A1A9D C10 H12 SING N N 29 
A1A9D C11 H2  SING N N 30 
A1A9D C2  H1  SING N N 31 
A1A9D C4  H9  SING N N 32 
A1A9D C4  H8  SING N N 33 
A1A9D N4  H13 SING N N 34 
A1A9D O1  H16 SING N N 35 
# 
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 
A1A9D SMILES           ACDLabs              14.52   "OCC1C(C)CCN1c1ncnc2[NH]ccc12"                                                                                                
A1A9D InChI            InChI                1.06    "InChI=1S/C12H16N4O/c1-8-3-5-16(10(8)6-17)12-9-2-4-13-11(9)14-7-15-12/h2,4,7-8,10,17H,3,5-6H2,1H3,(H,13,14,15)/t8-,10+/m0/s1" 
A1A9D InChIKey         InChI                1.06    GLBJAWVQVVRTCU-WCBMZHEXSA-N                                                                                                   
A1A9D SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CCN([C@@H]1CO)c2ncnc3[nH]ccc23"                                                                                       
A1A9D SMILES           CACTVS               3.385   "C[CH]1CCN([CH]1CO)c2ncnc3[nH]ccc23"                                                                                          
A1A9D SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CCN([C@@H]1CO)c2c3cc[nH]c3ncn2"                                                                                       
A1A9D SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCN(C1CO)c2c3cc[nH]c3ncn2"                                                                                                
# 
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 
A1A9D "SYSTEMATIC NAME" ACDLabs              14.52   "[(2S,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol"          
A1A9D "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{S},3~{S})-3-methyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A9D "Create component" 2024-09-23 RCSB 
A1A9D "Initial release"  2025-06-11 RCSB 
# 
