data_A1BAN
# 
_chem_comp.id                                    A1BAN 
_chem_comp.name                                  "(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethan-1-ol" 
_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                     2024-09-25 
_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                     A1BAN 
_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        7HF2 
_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 
A1BAN N2  N1  N 0 1 Y N N N N N 14.860 -0.132 4.169  -0.444 -1.510 0.687  N2  A1BAN 1  
A1BAN C3  C1  C 0 1 N N R N N N 15.081 -0.308 1.390  1.948  -0.507 0.449  C3  A1BAN 2  
A1BAN C6  C2  C 0 1 N N N N N N 14.880 2.156  1.278  0.886  1.617  0.778  C6  A1BAN 3  
A1BAN C9  C3  C 0 1 Y N N N N N 15.204 2.117  5.609  -2.794 -0.333 0.029  C9  A1BAN 4  
A1BAN C12 C4  C 0 1 Y N N N N N 15.452 4.310  5.190  -3.277 1.680  -0.839 C12 A1BAN 5  
A1BAN C1  C5  C 0 1 N N N N N N 13.956 -2.364 0.384  2.023  -1.443 -1.866 C1  A1BAN 6  
A1BAN C10 C6  C 0 1 Y N N N N N 15.144 2.265  4.215  -1.582 0.356  -0.167 C10 A1BAN 7  
A1BAN C11 C7  C 0 1 Y N N N N N 15.302 3.681  3.976  -1.939 1.656  -0.731 C11 A1BAN 8  
A1BAN C2  C8  C 0 1 N N R N N N 13.754 -1.157 1.308  2.856  -0.828 -0.739 C2  A1BAN 9  
A1BAN C4  C9  C 0 1 N N N N N N 15.460 0.216  -0.025 2.736  0.274  1.521  C4  A1BAN 10 
A1BAN C5  C10 C 0 1 N N N N N N 14.838 1.612  -0.131 2.365  1.750  1.221  C5  A1BAN 11 
A1BAN C7  C11 C 0 1 Y N N N N N 14.950 1.052  3.496  -0.382 -0.281 0.184  C7  A1BAN 12 
A1BAN C8  C12 C 0 1 Y N N N N N 14.942 -0.105 5.513  -1.603 -2.120 0.854  C8  A1BAN 13 
A1BAN N1  N2  N 0 1 N N N N N N 14.859 0.968  2.138  0.834  0.354  0.011  N1  A1BAN 14 
A1BAN N3  N3  N 0 1 Y N N N N N 15.102 0.946  6.293  -2.752 -1.562 0.540  N3  A1BAN 15 
A1BAN N4  N4  N 0 1 Y N N N N N 15.380 3.353  6.204  -3.800 0.495  -0.387 N4  A1BAN 16 
A1BAN O1  O1  O 0 1 N N N N N N 13.407 -1.628 2.592  3.475  0.373  -1.204 O1  A1BAN 17 
A1BAN H2  H1  H 0 1 N N N N N N 15.898 -0.903 1.824  1.556  -1.430 0.877  H2  A1BAN 18 
A1BAN H12 H2  H 0 1 N N N N N N 15.799 2.737  1.442  0.233  1.560  1.649  H12 A1BAN 19 
A1BAN H11 H3  H 0 1 N N N N N N 14.004 2.792  1.474  0.601  2.458  0.146  H11 A1BAN 20 
A1BAN H15 H4  H 0 1 N N N N N N 15.601 5.370  5.335  -3.855 2.507  -1.223 H15 A1BAN 21 
A1BAN H3  H5  H 0 1 N N N N N N 13.025 -2.948 0.334  1.255  -0.735 -2.177 H3  A1BAN 22 
A1BAN H4  H6  H 0 1 N N N N N N 14.223 -2.013 -0.624 2.671  -1.672 -2.713 H4  A1BAN 23 
A1BAN H5  H7  H 0 1 N N N N N N 14.765 -2.996 0.779  1.552  -2.359 -1.511 H5  A1BAN 24 
A1BAN H14 H8  H 0 1 N N N N N N 15.302 4.163  3.010  -1.257 2.447  -1.008 H14 A1BAN 25 
A1BAN H1  H9  H 0 1 N N N N N N 12.957 -0.520 0.897  3.625  -1.536 -0.428 H1  A1BAN 26 
A1BAN H7  H10 H 0 1 N N N N N N 15.050 -0.446 -0.802 2.411  -0.009 2.522  H7  A1BAN 27 
A1BAN H8  H11 H 0 1 N N N N N N 16.553 0.274  -0.132 3.808  0.113  1.406  H8  A1BAN 28 
A1BAN H9  H12 H 0 1 N N N N N N 15.425 2.248  -0.810 2.979  2.152  0.415  H9  A1BAN 29 
A1BAN H10 H13 H 0 1 N N N N N N 13.801 1.549  -0.492 2.450  2.364  2.118  H10 A1BAN 30 
A1BAN H13 H14 H 0 1 N N N N N N 14.868 -1.060 6.012  -1.609 -3.118 1.266  H13 A1BAN 31 
A1BAN H16 H15 H 0 1 N N N N N N 15.444 3.530  7.186  -4.745 0.277  -0.366 H16 A1BAN 32 
A1BAN H6  H16 H 0 1 N N N N N N 13.278 -0.890 3.176  4.066  0.244  -1.958 H6  A1BAN 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 
A1BAN C5  C4  SING N N 1  
A1BAN C5  C6  SING N N 2  
A1BAN C4  C3  SING N N 3  
A1BAN C1  C2  SING N N 4  
A1BAN C6  N1  SING N N 5  
A1BAN C2  C3  SING N N 6  
A1BAN C2  O1  SING N N 7  
A1BAN C3  N1  SING N N 8  
A1BAN N1  C7  SING N N 9  
A1BAN C7  N2  DOUB Y N 10 
A1BAN C7  C10 SING Y N 11 
A1BAN C11 C10 SING Y N 12 
A1BAN C11 C12 DOUB Y N 13 
A1BAN N2  C8  SING Y N 14 
A1BAN C10 C9  DOUB Y N 15 
A1BAN C12 N4  SING Y N 16 
A1BAN C8  N3  DOUB Y N 17 
A1BAN C9  N4  SING Y N 18 
A1BAN C9  N3  SING Y N 19 
A1BAN C3  H2  SING N N 20 
A1BAN C6  H12 SING N N 21 
A1BAN C6  H11 SING N N 22 
A1BAN C12 H15 SING N N 23 
A1BAN C1  H3  SING N N 24 
A1BAN C1  H4  SING N N 25 
A1BAN C1  H5  SING N N 26 
A1BAN C11 H14 SING N N 27 
A1BAN C2  H1  SING N N 28 
A1BAN C4  H7  SING N N 29 
A1BAN C4  H8  SING N N 30 
A1BAN C5  H9  SING N N 31 
A1BAN C5  H10 SING N N 32 
A1BAN C8  H13 SING N N 33 
A1BAN N4  H16 SING N N 34 
A1BAN O1  H6  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 
A1BAN SMILES           ACDLabs              14.52   "CC(O)C1CCCN1c1ncnc2[NH]ccc12"                                                                                                 
A1BAN InChI            InChI                1.06    "InChI=1S/C12H16N4O/c1-8(17)10-3-2-6-16(10)12-9-4-5-13-11(9)14-7-15-12/h4-5,7-8,10,17H,2-3,6H2,1H3,(H,13,14,15)/t8-,10-/m1/s1" 
A1BAN InChIKey         InChI                1.06    DGURRSSELXOPDW-PSASIEDQSA-N                                                                                                    
A1BAN SMILES_CANONICAL CACTVS               3.385   "C[C@@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23"                                                                                        
A1BAN SMILES           CACTVS               3.385   "C[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23"                                                                                           
A1BAN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]([C@H]1CCCN1c2c3cc[nH]c3ncn2)O"                                                                                         
A1BAN SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(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 
A1BAN "SYSTEMATIC NAME" ACDLabs              14.52   "(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethan-1-ol"       
A1BAN "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]ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BAN "Create component" 2024-09-25 RCSB 
A1BAN "Initial release"  2025-06-11 RCSB 
# 
