data_A1A58
# 
_chem_comp.id                                    A1A58 
_chem_comp.name                                  "[(2S,4S)-4-fluoro-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                               "C11 H13 F N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-10 
_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                        236.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A58 
_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        7HCS 
_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 
A1A58 N2  N1  N 0 1 Y N N N N N 13.918 -0.164 5.077  -0.160 -1.512 0.250  N2  A1A58 1  
A1A58 C3  C1  C 0 1 N N N N N N 13.704 -1.731 1.195  2.780  0.830  -0.752 C3  A1A58 2  
A1A58 C6  C2  C 0 1 Y N N N N N 14.300 0.558  4.003  -0.275 -0.201 0.442  C6  A1A58 3  
A1A58 C9  C3  C 0 1 Y N N N N N 14.848 1.882  4.183  -1.556 0.370  0.387  C9  A1A58 4  
A1A58 C1  C4  C 0 1 N N N N N N 15.105 -2.420 3.115  0.464  0.776  -1.734 C1  A1A58 5  
A1A58 C10 C5  C 0 1 Y N N N N N 15.382 3.028  3.439  -2.095 1.720  0.538  C10 A1A58 6  
A1A58 C11 C6  C 0 1 Y N N N N N 15.725 4.008  4.374  -3.425 1.628  0.374  C11 A1A58 7  
A1A58 C2  C7  C 0 1 N N S N N N 13.888 -1.493 2.646  1.306  1.240  -0.544 C2  A1A58 8  
A1A58 C4  C8  C 0 1 N N S N N N 14.378 -0.576 0.453  3.233  0.421  0.674  C4  A1A58 9  
A1A58 C5  C9  C 0 1 N N N N N N 14.513 0.569  1.480  1.946  -0.234 1.236  C5  A1A58 10 
A1A58 C7  C10 C 0 1 Y N N N N N 14.044 0.349  6.349  -1.222 -2.261 0.014  C7  A1A58 11 
A1A58 C8  C11 C 0 1 Y N N N N N 14.921 2.273  5.562  -2.658 -0.467 0.133  C8  A1A58 12 
A1A58 F1  F1  F 0 1 N N N N N N 15.633 -0.988 0.048  4.282  -0.503 0.621  F1  A1A58 13 
A1A58 N1  N2  N 0 1 N N N N N N 14.157 -0.050 2.781  0.839  0.580  0.689  N1  A1A58 14 
A1A58 N3  N3  N 0 1 Y N N N N N 14.524 1.564  6.628  -2.440 -1.769 -0.047 N3  A1A58 15 
A1A58 N4  N4  N 0 1 Y N N N N N 15.449 3.512  5.600  -3.774 0.324  0.132  N4  A1A58 16 
A1A58 O1  O1  O 0 1 N N N N N N 14.689 -3.758 3.149  0.658  -0.625 -1.937 O1  A1A58 17 
A1A58 H7  H1  H 0 1 N N N N N N 12.632 -1.759 0.952  2.852  -0.014 -1.437 H7  A1A58 18 
A1A58 H6  H2  H 0 1 N N N N N N 14.170 -2.685 0.908  3.366  1.673  -1.118 H6  A1A58 19 
A1A58 H5  H3  H 0 1 N N N N N N 15.940 -2.314 2.407  -0.589 0.971  -1.532 H5  A1A58 20 
A1A58 H4  H4  H 0 1 N N N N N N 15.434 -2.113 4.119  0.769  1.319  -2.629 H4  A1A58 21 
A1A58 H11 H5  H 0 1 N N N N N N 15.490 3.101  2.367  -1.533 2.619  0.741  H11 A1A58 22 
A1A58 H12 H6  H 0 1 N N N N N N 16.135 4.983  4.157  -4.117 2.456  0.427  H12 A1A58 23 
A1A58 H1  H7  H 0 1 N N N N N N 12.984 -1.776 3.204  1.234  2.322  -0.435 H1  A1A58 24 
A1A58 H2  H8  H 0 1 N N N N N N 13.751 -0.251 -0.391 3.514  1.295  1.261  H2  A1A58 25 
A1A58 H9  H9  H 0 1 N N N N N N 15.544 0.952  1.501  1.863  -1.265 0.893  H9  A1A58 26 
A1A58 H8  H10 H 0 1 N N N N N N 13.822 1.390  1.239  1.944  -0.194 2.325  H8  A1A58 27 
A1A58 H10 H11 H 0 1 N N N N N N 13.734 -0.273 7.176  -1.084 -3.322 -0.137 H10 A1A58 28 
A1A58 H13 H12 H 0 1 N N N N N N 15.619 4.013  6.449  -4.679 0.009  -0.019 H13 A1A58 29 
A1A58 H3  H13 H 0 1 N N N N N N 15.412 -4.308 3.427  0.154  -0.989 -2.677 H3  A1A58 30 
# 
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 
A1A58 F1  C4  SING N N 1  
A1A58 C4  C3  SING N N 2  
A1A58 C4  C5  SING N N 3  
A1A58 C3  C2  SING N N 4  
A1A58 C5  N1  SING N N 5  
A1A58 C2  N1  SING N N 6  
A1A58 C2  C1  SING N N 7  
A1A58 N1  C6  SING N N 8  
A1A58 C1  O1  SING N N 9  
A1A58 C10 C9  SING Y N 10 
A1A58 C10 C11 DOUB Y N 11 
A1A58 C6  C9  DOUB Y N 12 
A1A58 C6  N2  SING Y N 13 
A1A58 C9  C8  SING Y N 14 
A1A58 C11 N4  SING Y N 15 
A1A58 N2  C7  DOUB Y N 16 
A1A58 C8  N4  SING Y N 17 
A1A58 C8  N3  DOUB Y N 18 
A1A58 C7  N3  SING Y N 19 
A1A58 C3  H7  SING N N 20 
A1A58 C3  H6  SING N N 21 
A1A58 C1  H5  SING N N 22 
A1A58 C1  H4  SING N N 23 
A1A58 C10 H11 SING N N 24 
A1A58 C11 H12 SING N N 25 
A1A58 C2  H1  SING N N 26 
A1A58 C4  H2  SING N N 27 
A1A58 C5  H9  SING N N 28 
A1A58 C5  H8  SING N N 29 
A1A58 C7  H10 SING N N 30 
A1A58 N4  H13 SING N N 31 
A1A58 O1  H3  SING N N 32 
# 
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 
A1A58 SMILES           ACDLabs              14.52   "OCC1CC(F)CN1c1ncnc2[NH]ccc12"                                                                                       
A1A58 InChI            InChI                1.06    "InChI=1S/C11H13FN4O/c12-7-3-8(5-17)16(4-7)11-9-1-2-13-10(9)14-6-15-11/h1-2,6-8,17H,3-5H2,(H,13,14,15)/t7-,8-/m0/s1" 
A1A58 InChIKey         InChI                1.06    SXAWBYVRAIILLK-YUMQZZPRSA-N                                                                                          
A1A58 SMILES_CANONICAL CACTVS               3.385   "OC[C@@H]1C[C@H](F)CN1c2ncnc3[nH]ccc23"                                                                              
A1A58 SMILES           CACTVS               3.385   "OC[CH]1C[CH](F)CN1c2ncnc3[nH]ccc23"                                                                                 
A1A58 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3C[C@H](C[C@H]3CO)F"                                                                             
A1A58 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CC(CC3CO)F"                                                                                     
# 
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 
A1A58 "SYSTEMATIC NAME" ACDLabs              14.52   "[(2S,4S)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol"             
A1A58 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{S},4~{S})-4-fluoranyl-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 
A1A58 "Create component" 2024-09-10 RCSB 
A1A58 "Initial release"  2025-06-11 RCSB 
# 
