data_A1A71
# 
_chem_comp.id                                    A1A71 
_chem_comp.name                                  "[(3S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-3-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-18 
_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                        234.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A71 
_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        7HDB 
_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 
A1A71 O1  O1  O 0 1 N N N N N N 11.460 0.676  3.023  -1.110 -2.309 -1.148 O1  A1A71 1  
A1A71 C1  C1  C 0 1 N N N N N N 11.580 -0.316 2.010  -1.155 -1.033 -1.788 C1  A1A71 2  
A1A71 C2  C2  C 0 1 N N S N N N 13.042 -0.896 1.975  -1.798 -0.013 -0.846 C2  A1A71 3  
A1A71 C3  C3  C 0 1 N N N N N N 13.251 -1.625 0.599  -3.178 -0.516 -0.414 C3  A1A71 4  
A1A71 C4  C4  C 0 1 N N N N N N 14.808 -0.109 -0.134 -2.944 0.596  1.695  C4  A1A71 5  
A1A71 C5  C5  C 0 1 N N N N N N 15.063 0.531  1.245  -1.561 1.111  1.284  C5  A1A71 6  
A1A71 C6  C6  C 0 1 Y N N N N N 14.335 0.594  3.659  0.324  0.564  -0.012 C6  A1A71 7  
A1A71 C7  C7  C 0 1 Y N N N N N 14.353 -0.022 5.960  1.732  2.065  -1.055 C7  A1A71 8  
A1A71 C8  C8  C 0 1 Y N N N N N 15.108 2.041  5.461  2.724  0.271  -0.010 C8  A1A71 9  
A1A71 C10 C9  C 0 1 Y N N N N N 15.309 3.123  3.430  1.663  -1.418 1.125  C10 A1A71 10 
A1A71 C11 C10 C 0 1 Y N N N N N 15.746 3.948  4.470  2.989  -1.628 1.156  C11 A1A71 11 
A1A71 C9  C11 C 0 1 Y N N N N N 14.879 1.863  4.029  1.448  -0.184 0.371  C9  A1A71 12 
A1A71 N1  N1  N 0 1 N N N N N N 14.032 0.199  2.277  -0.951 0.161  0.343  N1  A1A71 13 
A1A71 N2  N2  N 0 1 Y N N N N N 14.088 -0.321 4.632  0.516  1.674  -0.719 N2  A1A71 14 
A1A71 N3  N3  N 0 1 Y N N N N N 14.860 1.127  6.434  2.813  1.395  -0.719 N3  A1A71 15 
A1A71 N4  N4  N 0 1 Y N N N N N 15.617 3.282  5.621  3.634  -0.624 0.481  N4  A1A71 16 
A1A71 O2  O2  O 0 1 N N N N N N 14.563 -1.486 0.078  -3.743 0.404  0.525  O2  A1A71 17 
A1A71 H2  H1  H 0 1 N N N N N N 10.573 1.015  3.031  -0.713 -3.006 -1.689 H2  A1A71 18 
A1A71 H4  H2  H 0 1 N N N N N N 11.346 0.134  1.034  -0.142 -0.713 -2.033 H4  A1A71 19 
A1A71 H3  H3  H 0 1 N N N N N N 10.872 -1.132 2.217  -1.744 -1.105 -2.702 H3  A1A71 20 
A1A71 H1  H4  H 0 1 N N N N N N 13.115 -1.656 2.767  -1.903 0.942  -1.360 H1  A1A71 21 
A1A71 H5  H5  H 0 1 N N N N N N 12.541 -1.205 -0.129 -3.828 -0.591 -1.285 H5  A1A71 22 
A1A71 H6  H6  H 0 1 N N N N N N 13.043 -2.696 0.738  -3.079 -1.496 0.052  H6  A1A71 23 
A1A71 H8  H7  H 0 1 N N N N N N 15.690 0.021  -0.778 -2.837 -0.351 2.223  H8  A1A71 24 
A1A71 H7  H8  H 0 1 N N N N N N 13.934 0.360  -0.610 -3.424 1.325  2.348  H7  A1A71 25 
A1A71 H9  H9  H 0 1 N N N N N N 16.041 0.184  1.611  -1.663 2.084  0.804  H9  A1A71 26 
A1A71 H10 H10 H 0 1 N N N N N N 15.085 1.624  1.119  -0.930 1.204  2.168  H10 A1A71 27 
A1A71 H11 H11 H 0 1 N N N N N N 14.129 -0.790 6.685  1.843  2.972  -1.631 H11 A1A71 28 
A1A71 H12 H12 H 0 1 N N N N N N 15.292 3.371  2.379  0.902  -2.041 1.571  H12 A1A71 29 
A1A71 H13 H13 H 0 1 N N N N N N 16.124 4.954  4.362  3.475  -2.461 1.641  H13 A1A71 30 
A1A71 H14 H14 H 0 1 N N N N N N 15.871 3.663  6.510  4.595  -0.558 0.368  H14 A1A71 31 
# 
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 
A1A71 C4  O2  SING N N 1  
A1A71 C4  C5  SING N N 2  
A1A71 O2  C3  SING N N 3  
A1A71 C3  C2  SING N N 4  
A1A71 C5  N1  SING N N 5  
A1A71 C2  C1  SING N N 6  
A1A71 C2  N1  SING N N 7  
A1A71 C1  O1  SING N N 8  
A1A71 N1  C6  SING N N 9  
A1A71 C10 C9  SING Y N 10 
A1A71 C10 C11 DOUB Y N 11 
A1A71 C6  C9  DOUB Y N 12 
A1A71 C6  N2  SING Y N 13 
A1A71 C9  C8  SING Y N 14 
A1A71 C11 N4  SING Y N 15 
A1A71 N2  C7  DOUB Y N 16 
A1A71 C8  N4  SING Y N 17 
A1A71 C8  N3  DOUB Y N 18 
A1A71 C7  N3  SING Y N 19 
A1A71 O1  H2  SING N N 20 
A1A71 C1  H4  SING N N 21 
A1A71 C1  H3  SING N N 22 
A1A71 C2  H1  SING N N 23 
A1A71 C3  H5  SING N N 24 
A1A71 C3  H6  SING N N 25 
A1A71 C4  H8  SING N N 26 
A1A71 C4  H7  SING N N 27 
A1A71 C5  H9  SING N N 28 
A1A71 C5  H10 SING N N 29 
A1A71 C7  H11 SING N N 30 
A1A71 C10 H12 SING N N 31 
A1A71 C11 H13 SING N N 32 
A1A71 N4  H14 SING N N 33 
# 
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 
A1A71 SMILES           ACDLabs              14.52   "OCC1COCCN1c1ncnc2[NH]ccc12"                                                                                      
A1A71 InChI            InChI                1.06    "InChI=1S/C11H14N4O2/c16-5-8-6-17-4-3-15(8)11-9-1-2-12-10(9)13-7-14-11/h1-2,7-8,16H,3-6H2,(H,12,13,14)/t8-/m0/s1" 
A1A71 InChIKey         InChI                1.06    ANYULURWNRNDKY-QMMMGPOBSA-N                                                                                       
A1A71 SMILES_CANONICAL CACTVS               3.385   "OC[C@H]1COCCN1c2ncnc3[nH]ccc23"                                                                                  
A1A71 SMILES           CACTVS               3.385   "OC[CH]1COCCN1c2ncnc3[nH]ccc23"                                                                                   
A1A71 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CCOC[C@@H]3CO"                                                                               
A1A71 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CCOCC3CO"                                                                                    
# 
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 
A1A71 "SYSTEMATIC NAME" ACDLabs              14.52   "[(3S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-3-yl]methanol"       
A1A71 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{S})-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-3-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 
A1A71 "Create component" 2024-09-18 RCSB 
A1A71 "Initial release"  2025-06-11 RCSB 
# 
