data_A1A9M
# 
_chem_comp.id                                    A1A9M 
_chem_comp.name                                  "(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 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                        246.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9M 
_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        7HEA 
_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 
A1A9M N2  N1  N 0 1 Y N N N N N 14.960 -0.168 3.972  -0.592 0.895  -1.393 N2  A1A9M 1  
A1A9M C3  C1  C 0 1 N N R N N N 14.081 -1.284 1.009  2.784  0.572  -0.013 C3  A1A9M 2  
A1A9M C6  C2  C 0 1 N N N N N N 15.022 1.603  -0.345 1.881  -2.543 -0.459 C6  A1A9M 3  
A1A9M C9  C3  C 0 1 Y N N N N N 15.003 -0.152 5.321  -1.712 1.488  -1.764 C9  A1A9M 4  
A1A9M C12 C4  C 0 1 Y N N N N N 15.300 3.654  3.824  -2.162 -1.021 1.459  C12 A1A9M 5  
A1A9M C1  C5  C 0 1 N N N N N N 13.259 -3.427 -0.032 3.210  2.543  1.462  C1  A1A9M 6  
A1A9M C10 C6  C 0 1 Y N N N N N 15.202 2.063  5.425  -2.939 0.461  -0.111 C10 A1A9M 7  
A1A9M C11 C7  C 0 1 Y N N N N N 15.169 2.230  4.029  -1.771 -0.194 0.319  C11 A1A9M 8  
A1A9M C13 C8  C 0 1 Y N N N N N 15.400 4.263  5.054  -3.478 -0.829 1.644  C13 A1A9M 9  
A1A9M C2  C9  C 0 1 N N N N N N 14.466 -2.552 0.224  2.133  1.740  0.730  C2  A1A9M 10 
A1A9M C4  C10 C 0 1 N N R N N N 15.307 -0.296 1.183  1.727  -0.156 -0.845 C4  A1A9M 11 
A1A9M C5  C11 C 0 1 N N N N N N 15.708 0.252  -0.223 2.330  -1.440 -1.453 C5  A1A9M 12 
A1A9M C7  C12 C 0 1 N N N N N N 14.954 2.119  1.071  0.475  -2.039 -0.047 C7  A1A9M 13 
A1A9M C8  C13 C 0 1 Y N N N N N 15.035 1.019  3.299  -0.570 0.052  -0.365 C8  A1A9M 14 
A1A9M N1  N2  N 0 1 N N N N N N 14.978 0.934  1.940  0.605  -0.568 0.019  N1  A1A9M 15 
A1A9M N3  N3  N 0 1 Y N N N N N 15.122 0.901  6.111  -2.859 1.288  -1.152 N3  A1A9M 16 
A1A9M N4  N4  N 0 1 Y N N N N N 15.341 3.291  6.066  -3.954 0.056  0.711  N4  A1A9M 17 
A1A9M O1  O1  O 0 1 N N N N N N 13.585 -1.679 2.289  3.354  -0.335 0.933  O1  A1A9M 18 
A1A9M H1  H1  H 0 1 N N N N N N 13.296 -0.754 0.450  3.566  0.951  -0.671 H1  A1A9M 19 
A1A9M H11 H2  H 0 1 N N N N N N 15.611 2.282  -0.979 1.819  -3.512 -0.953 H11 A1A9M 20 
A1A9M H12 H3  H 0 1 N N N N N N 14.012 1.490  -0.767 2.547  -2.587 0.403  H12 A1A9M 21 
A1A9M H15 H4  H 0 1 N N N N N N 14.932 -1.111 5.812  -1.685 2.166  -2.605 H15 A1A9M 22 
A1A9M H16 H5  H 0 1 N N N N N N 15.317 4.156  2.868  -1.517 -1.663 2.041  H16 A1A9M 23 
A1A9M H4  H6  H 0 1 N N N N N N 13.567 -4.322 -0.593 3.721  1.898  2.177  H4  A1A9M 24 
A1A9M H5  H7  H 0 1 N N N N N N 12.816 -3.730 0.928  3.930  2.928  0.740  H5  A1A9M 25 
A1A9M H3  H8  H 0 1 N N N N N N 12.516 -2.865 -0.617 2.746  3.376  1.991  H3  A1A9M 26 
A1A9M H17 H9  H 0 1 N N N N N N 15.507 5.325  5.216  -4.073 -1.300 2.413  H17 A1A9M 27 
A1A9M H6  H10 H 0 1 N N N N N N 15.206 -3.123 0.805  1.621  2.386  0.015  H6  A1A9M 28 
A1A9M H7  H11 H 0 1 N N N N N N 14.906 -2.257 -0.740 1.413  1.356  1.452  H7  A1A9M 29 
A1A9M H2  H12 H 0 1 N N N N N N 16.155 -0.830 1.637  1.363  0.497  -1.637 H2  A1A9M 30 
A1A9M H9  H13 H 0 1 N N N N N N 15.360 -0.428 -1.014 3.417  -1.374 -1.490 H9  A1A9M 31 
A1A9M H10 H14 H 0 1 N N N N N N 16.800 0.368  -0.293 1.920  -1.625 -2.446 H10 A1A9M 32 
A1A9M H14 H15 H 0 1 N N N N N N 15.818 2.765  1.283  -0.264 -2.321 -0.798 H14 A1A9M 33 
A1A9M H13 H16 H 0 1 N N N N N N 14.025 2.687  1.226  0.198  -2.441 0.928  H13 A1A9M 34 
A1A9M H18 H17 H 0 1 N N N N N N 15.389 3.450  7.052  -4.876 0.350  0.644  H18 A1A9M 35 
A1A9M H8  H18 H 0 1 N N N N N N 13.342 -0.907 2.787  2.714  -0.712 1.552  H8  A1A9M 36 
# 
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 
A1A9M C6  C5  SING N N 1  
A1A9M C6  C7  SING N N 2  
A1A9M C5  C4  SING N N 3  
A1A9M C1  C2  SING N N 4  
A1A9M C2  C3  SING N N 5  
A1A9M C3  C4  SING N N 6  
A1A9M C3  O1  SING N N 7  
A1A9M C7  N1  SING N N 8  
A1A9M C4  N1  SING N N 9  
A1A9M N1  C8  SING N N 10 
A1A9M C8  N2  DOUB Y N 11 
A1A9M C8  C11 SING Y N 12 
A1A9M C12 C11 SING Y N 13 
A1A9M C12 C13 DOUB Y N 14 
A1A9M N2  C9  SING Y N 15 
A1A9M C11 C10 DOUB Y N 16 
A1A9M C13 N4  SING Y N 17 
A1A9M C9  N3  DOUB Y N 18 
A1A9M C10 N4  SING Y N 19 
A1A9M C10 N3  SING Y N 20 
A1A9M C3  H1  SING N N 21 
A1A9M C6  H11 SING N N 22 
A1A9M C6  H12 SING N N 23 
A1A9M C9  H15 SING N N 24 
A1A9M C12 H16 SING N N 25 
A1A9M C1  H4  SING N N 26 
A1A9M C1  H5  SING N N 27 
A1A9M C1  H3  SING N N 28 
A1A9M C13 H17 SING N N 29 
A1A9M C2  H6  SING N N 30 
A1A9M C2  H7  SING N N 31 
A1A9M C4  H2  SING N N 32 
A1A9M C5  H9  SING N N 33 
A1A9M C5  H10 SING N N 34 
A1A9M C7  H14 SING N N 35 
A1A9M C7  H13 SING N N 36 
A1A9M N4  H18 SING N N 37 
A1A9M O1  H8  SING N N 38 
# 
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 
A1A9M SMILES           ACDLabs              14.52   "CCC(O)C1CCCN1c1ncnc2[NH]ccc12"                                                                                                     
A1A9M InChI            InChI                1.06    "InChI=1S/C13H18N4O/c1-2-11(18)10-4-3-7-17(10)13-9-5-6-14-12(9)15-8-16-13/h5-6,8,10-11,18H,2-4,7H2,1H3,(H,14,15,16)/t10-,11-/m1/s1" 
A1A9M InChIKey         InChI                1.06    TZOYIYWBSDLREJ-GHMZBOCLSA-N                                                                                                         
A1A9M SMILES_CANONICAL CACTVS               3.385   "CC[C@@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23"                                                                                            
A1A9M SMILES           CACTVS               3.385   "CC[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23"                                                                                               
A1A9M SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC[C@H]([C@H]1CCCN1c2c3cc[nH]c3ncn2)O"                                                                                             
A1A9M SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(C1CCCN1c2c3cc[nH]c3ncn2)O"                                                                                                     
# 
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 
A1A9M "SYSTEMATIC NAME" ACDLabs              14.52   "(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol"          
A1A9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R})-1-[(2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]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 
A1A9M "Create component" 2024-09-23 RCSB 
A1A9M "Initial release"  2025-06-11 RCSB 
# 
