data_A1A0O
# 
_chem_comp.id                                    A1A0O 
_chem_comp.name                                  "1-deoxy-1-(morpholin-4-yl)-D-fructose" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H19 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-Deoxy-1-morpholino-D-fructose 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-01 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        249.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0O 
_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        9CXM 
_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 
A1A0O N   N1  N 0 1 N N N N N N 22.253 64.504 84.113 -2.461 -0.390 -0.015 N   A1A0O 1  
A1A0O CA  C1  C 0 1 N N N N N N 21.396 65.383 83.248 -1.117 -0.457 -0.604 CA  A1A0O 2  
A1A0O C   C2  C 0 1 N N N N N N 19.842 65.461 83.522 -0.270 0.659  -0.051 C   A1A0O 3  
A1A0O O   O1  O 0 1 N N N N N N 19.238 64.935 84.467 -0.737 1.431  0.752  O   A1A0O 4  
A1A0O CAA C3  C 0 1 N N N N N N 23.654 64.601 83.680 -3.167 0.824  -0.449 CAA A1A0O 5  
A1A0O CAB C4  C 0 1 N N N N N N 24.664 64.107 84.731 -4.536 0.884  0.233  CAB A1A0O 6  
A1A0O CAD C5  C 0 1 N N N N N N 22.915 63.547 86.351 -4.610 -1.508 0.337  CAD A1A0O 7  
A1A0O CAE C6  C 0 1 N N N N N N 22.015 64.508 85.551 -3.242 -1.592 -0.345 CAE A1A0O 8  
A1A0O CAJ C7  C 0 1 N N S N N N 19.028 66.334 82.526 1.161  0.813  -0.498 CAJ A1A0O 9  
A1A0O CAK C8  C 0 1 N N R N N N 17.761 66.961 83.181 2.022  -0.263 0.167  CAK A1A0O 10 
A1A0O CAL C9  C 0 1 N N R N N N 18.009 68.117 84.198 3.492  -0.032 -0.189 CAL A1A0O 11 
A1A0O CAM C10 C 0 1 N N N N N N 18.699 67.666 85.449 4.352  -1.108 0.476  CAM A1A0O 12 
A1A0O OAC O2  O 0 1 N N N N N N 24.043 63.102 85.601 -5.268 -0.306 -0.073 OAC A1A0O 13 
A1A0O OAN O3  O 0 1 N N N N N N 20.042 67.386 85.071 5.733  -0.826 0.241  OAN A1A0O 14 
A1A0O OAO O4  O 0 1 N N N N N N 18.782 69.146 83.544 3.655  -0.101 -1.607 OAO A1A0O 15 
A1A0O OAP O5  O 0 1 N N N N N N 16.948 67.581 82.183 1.858  -0.195 1.585  OAP A1A0O 16 
A1A0O OAQ O6  O 0 1 N N N N N N 18.697 65.404 81.520 1.641  2.105  -0.124 OAQ A1A0O 17 
A1A0O H2  H2  H 0 1 N N N N N N 21.522 65.034 82.212 -0.661 -1.416 -0.360 H2  A1A0O 18 
A1A0O H3  H3  H 0 1 N N N N N N 21.790 66.406 83.341 -1.190 -0.355 -1.687 H3  A1A0O 19 
A1A0O H4  H4  H 0 1 N N N N N N 23.778 63.997 82.769 -2.584 1.703  -0.172 H4  A1A0O 20 
A1A0O H5  H5  H 0 1 N N N N N N 23.875 65.655 83.455 -3.300 0.801  -1.531 H5  A1A0O 21 
A1A0O H6  H6  H 0 1 N N N N N N 25.530 63.660 84.220 -4.402 0.961  1.312  H6  A1A0O 22 
A1A0O H7  H7  H 0 1 N N N N N N 24.998 64.959 85.342 -5.086 1.753  -0.129 H7  A1A0O 23 
A1A0O H8  H8  H 0 1 N N N N N N 23.273 64.067 87.252 -5.213 -2.369 0.049  H8  A1A0O 24 
A1A0O H9  H9  H 0 1 N N N N N N 22.320 62.670 86.646 -4.478 -1.501 1.419  H9  A1A0O 25 
A1A0O H10 H10 H 0 1 N N N N N N 22.185 65.529 85.924 -3.376 -1.654 -1.425 H10 A1A0O 26 
A1A0O H11 H11 H 0 1 N N N N N N 20.967 64.223 85.726 -2.713 -2.477 0.008  H11 A1A0O 27 
A1A0O H12 H12 H 0 1 N N N N N N 19.671 67.137 82.136 1.216  0.704  -1.582 H12 A1A0O 28 
A1A0O H13 H13 H 0 1 N N N N N N 17.199 66.163 83.689 1.712  -1.247 -0.188 H13 A1A0O 29 
A1A0O H14 H14 H 0 1 N N N N N N 17.028 68.529 84.476 3.801  0.951  0.166  H14 A1A0O 30 
A1A0O H15 H15 H 0 1 N N N N N N 18.673 68.461 86.209 4.161  -1.115 1.549  H15 A1A0O 31 
A1A0O H16 H16 H 0 1 N N N N N N 18.217 66.761 85.848 4.104  -2.083 0.057  H16 A1A0O 32 
A1A0O H17 H17 H 0 1 N N N N N N 20.106 66.487 84.772 6.339  -1.469 0.635  H17 A1A0O 33 
A1A0O H18 H18 H 0 1 N N N N N N 18.941 69.858 84.152 3.398  -0.950 -1.992 H18 A1A0O 34 
A1A0O H19 H19 H 0 1 N N N N N N 16.179 67.960 82.591 2.115  0.654  1.970  H19 A1A0O 35 
A1A0O H20 H20 H 0 1 N N N N N N 19.493 65.045 81.146 1.621  2.272  0.828  H20 A1A0O 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 
A1A0O OAQ CAJ SING N N 1  
A1A0O OAP CAK SING N N 2  
A1A0O CAJ CAK SING N N 3  
A1A0O CAJ C   SING N N 4  
A1A0O CAK CAL SING N N 5  
A1A0O CA  C   SING N N 6  
A1A0O CA  N   SING N N 7  
A1A0O C   O   DOUB N N 8  
A1A0O OAO CAL SING N N 9  
A1A0O CAA N   SING N N 10 
A1A0O CAA CAB SING N N 11 
A1A0O N   CAE SING N N 12 
A1A0O CAL CAM SING N N 13 
A1A0O CAB OAC SING N N 14 
A1A0O OAN CAM SING N N 15 
A1A0O CAE CAD SING N N 16 
A1A0O OAC CAD SING N N 17 
A1A0O CA  H2  SING N N 18 
A1A0O CA  H3  SING N N 19 
A1A0O CAA H4  SING N N 20 
A1A0O CAA H5  SING N N 21 
A1A0O CAB H6  SING N N 22 
A1A0O CAB H7  SING N N 23 
A1A0O CAD H8  SING N N 24 
A1A0O CAD H9  SING N N 25 
A1A0O CAE H10 SING N N 26 
A1A0O CAE H11 SING N N 27 
A1A0O CAJ H12 SING N N 28 
A1A0O CAK H13 SING N N 29 
A1A0O CAL H14 SING N N 30 
A1A0O CAM H15 SING N N 31 
A1A0O CAM H16 SING N N 32 
A1A0O OAN H17 SING N N 33 
A1A0O OAO H18 SING N N 34 
A1A0O OAP H19 SING N N 35 
A1A0O OAQ H20 SING N N 36 
# 
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 
A1A0O SMILES           ACDLabs              12.01 "O=C(CN1CCOCC1)C(O)C(O)C(O)CO"                                                                            
A1A0O InChI            InChI                1.06  "InChI=1S/C10H19NO6/c12-6-8(14)10(16)9(15)7(13)5-11-1-3-17-4-2-11/h8-10,12,14-16H,1-6H2/t8-,9-,10-/m1/s1" 
A1A0O InChIKey         InChI                1.06  JPANQHVKLYKLEB-OPRDCNLKSA-N                                                                               
A1A0O SMILES_CANONICAL CACTVS               3.385 "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CN1CCOCC1"                                                              
A1A0O SMILES           CACTVS               3.385 "OC[CH](O)[CH](O)[CH](O)C(=O)CN1CCOCC1"                                                                   
A1A0O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1COCCN1CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O"                                                              
A1A0O SMILES           "OpenEye OEToolkits" 2.0.7 "C1COCCN1CC(=O)C(C(C(CO)O)O)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 
A1A0O "SYSTEMATIC NAME" ACDLabs              12.01 "1-deoxy-1-(morpholin-4-yl)-D-fructose"                                      
A1A0O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S},4~{R},5~{R})-1-morpholin-4-yl-3,4,5,6-tetrakis(oxidanyl)hexan-2-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1A0O 
_pdbx_chem_comp_synonyms.name         1-Deoxy-1-morpholino-D-fructose 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A0O "Create component" 2024-08-01 RCSB 
A1A0O "Initial release"  2024-12-18 RCSB 
# 
