data_A1A70
# 
_chem_comp.id                                    A1A70 
_chem_comp.name                                  "[(3R)-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                     A1A70 
_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 
A1A70 N2  N1  N 0 1 Y N N N N N 14.028 -0.315 4.732  -0.515 1.676  -0.714 N2  A1A70 1  
A1A70 C3  C1  C 0 1 N N N N N N 13.505 -1.880 0.739  3.177  -0.518 -0.418 C3  A1A70 2  
A1A70 C6  C2  C 0 1 Y N N N N N 14.390 0.495  3.696  -0.323 0.566  -0.007 C6  A1A70 3  
A1A70 C9  C3  C 0 1 Y N N N N N 14.927 1.794  3.983  -1.447 -0.183 0.373  C9  A1A70 4  
A1A70 C1  C4  C 0 1 N N N N N N 15.241 -2.315 2.539  1.150  -1.028 -1.790 C1  A1A70 5  
A1A70 C10 C5  C 0 1 Y N N N N N 15.437 2.989  3.351  -1.663 -1.418 1.125  C10 A1A70 6  
A1A70 C11 C6  C 0 1 Y N N N N N 15.795 3.910  4.324  -2.989 -1.628 1.154  C11 A1A70 7  
A1A70 C2  C7  C 0 1 N N R N N N 13.962 -1.513 2.191  1.797  -0.012 -0.847 C2  A1A70 8  
A1A70 C4  C8  C 0 1 N N N N N N 14.832 0.009  0.009  2.948  0.590  1.694  C4  A1A70 9  
A1A70 C5  C9  C 0 1 N N N N N N 14.105 0.721  1.174  1.565  1.107  1.286  C5  A1A70 10 
A1A70 C7  C10 C 0 1 Y N N N N N 14.176 0.115  6.028  -1.730 2.067  -1.051 C7  A1A70 11 
A1A70 C8  C11 C 0 1 Y N N N N N 15.017 2.094  5.395  -2.723 0.272  -0.009 C8  A1A70 12 
A1A70 N1  N2  N 0 1 N N N N N N 14.186 -0.079 2.389  0.952  0.160  0.344  N1  A1A70 13 
A1A70 N3  N3  N 0 1 Y N N N N N 14.655 1.295  6.431  -2.811 1.397  -0.717 N3  A1A70 14 
A1A70 N4  N4  N 0 1 Y N N N N N 15.546 3.370  5.578  -3.633 -0.624 0.479  N4  A1A70 15 
A1A70 O1  O1  O 0 1 N N N N N N 14.990 -3.165 3.625  1.100  -2.306 -1.151 O1  A1A70 16 
A1A70 O2  O2  O 0 1 N N N N N N 14.133 -1.176 -0.331 3.744  0.399  0.521  O2  A1A70 17 
A1A70 H5  H1  H 0 1 N N N N N N 12.424 -1.690 0.673  3.076  -1.499 0.046  H5  A1A70 18 
A1A70 H6  H2  H 0 1 N N N N N N 13.699 -2.953 0.590  3.824  -0.592 -1.291 H6  A1A70 19 
A1A70 H3  H3  H 0 1 N N N N N N 15.543 -2.915 1.668  0.139  -0.704 -2.035 H3  A1A70 20 
A1A70 H4  H4  H 0 1 N N N N N N 16.049 -1.617 2.802  1.740  -1.102 -2.704 H4  A1A70 21 
A1A70 H12 H5  H 0 1 N N N N N N 15.526 3.141  2.285  -0.902 -2.040 1.572  H12 A1A70 22 
A1A70 H13 H6  H 0 1 N N N N N N 16.203 4.892  4.136  -3.474 -2.464 1.636  H13 A1A70 23 
A1A70 H1  H7  H 0 1 N N N N N N 13.168 -1.842 2.878  1.903  0.945  -1.359 H1  A1A70 24 
A1A70 H7  H8  H 0 1 N N N N N N 15.857 -0.246 0.317  3.430  1.316  2.348  H7  A1A70 25 
A1A70 H8  H9  H 0 1 N N N N N N 14.867 0.677  -0.864 2.841  -0.359 2.220  H8  A1A70 26 
A1A70 H10 H10 H 0 1 N N N N N N 14.577 1.699  1.352  0.936  1.199  2.171  H10 A1A70 27 
A1A70 H9  H11 H 0 1 N N N N N N 13.048 0.867  0.906  1.668  2.081  0.808  H9  A1A70 28 
A1A70 H11 H12 H 0 1 N N N N N N 13.873 -0.574 6.803  -1.841 2.975  -1.626 H11 A1A70 29 
A1A70 H14 H13 H 0 1 N N N N N N 15.716 3.817  6.456  -4.594 -0.559 0.364  H14 A1A70 30 
A1A70 H2  H14 H 0 1 N N N N N N 15.777 -3.654 3.834  0.701  -3.000 -1.693 H2  A1A70 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 
A1A70 O2  C4  SING N N 1  
A1A70 O2  C3  SING N N 2  
A1A70 C4  C5  SING N N 3  
A1A70 C3  C2  SING N N 4  
A1A70 C5  N1  SING N N 5  
A1A70 C2  N1  SING N N 6  
A1A70 C2  C1  SING N N 7  
A1A70 N1  C6  SING N N 8  
A1A70 C1  O1  SING N N 9  
A1A70 C10 C9  SING Y N 10 
A1A70 C10 C11 DOUB Y N 11 
A1A70 C6  C9  DOUB Y N 12 
A1A70 C6  N2  SING Y N 13 
A1A70 C9  C8  SING Y N 14 
A1A70 C11 N4  SING Y N 15 
A1A70 N2  C7  DOUB Y N 16 
A1A70 C8  N4  SING Y N 17 
A1A70 C8  N3  DOUB Y N 18 
A1A70 C7  N3  SING Y N 19 
A1A70 C3  H5  SING N N 20 
A1A70 C3  H6  SING N N 21 
A1A70 C1  H3  SING N N 22 
A1A70 C1  H4  SING N N 23 
A1A70 C10 H12 SING N N 24 
A1A70 C11 H13 SING N N 25 
A1A70 C2  H1  SING N N 26 
A1A70 C4  H7  SING N N 27 
A1A70 C4  H8  SING N N 28 
A1A70 C5  H10 SING N N 29 
A1A70 C5  H9  SING N N 30 
A1A70 C7  H11 SING N N 31 
A1A70 N4  H14 SING N N 32 
A1A70 O1  H2  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 
A1A70 SMILES           ACDLabs              14.52   "OCC1COCCN1c1ncnc2[NH]ccc12"                                                                                      
A1A70 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-/m1/s1" 
A1A70 InChIKey         InChI                1.06    ANYULURWNRNDKY-MRVPVSSYSA-N                                                                                       
A1A70 SMILES_CANONICAL CACTVS               3.385   "OC[C@@H]1COCCN1c2ncnc3[nH]ccc23"                                                                                 
A1A70 SMILES           CACTVS               3.385   "OC[CH]1COCCN1c2ncnc3[nH]ccc23"                                                                                   
A1A70 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)N3CCOC[C@H]3CO"                                                                                
A1A70 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 
A1A70 "SYSTEMATIC NAME" ACDLabs              14.52   "[(3R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-3-yl]methanol"       
A1A70 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{R})-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 
A1A70 "Create component" 2024-09-18 RCSB 
A1A70 "Initial release"  2025-06-11 RCSB 
# 
