data_A1AUS
# 
_chem_comp.id                                    A1AUS 
_chem_comp.name                                  "4-(hydroxymethyl)-1-beta-L-mannopyranosyl-1H-1,2,3-triazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-10 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        261.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUS 
_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        9C65 
_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 
A1AUS C10 C1  C 0 1 N N S N N N 21.771 -30.486 -16.947 2.205  -1.418 0.651  C10 A1AUS 1  
A1AUS C11 C2  C 0 1 N N R N N N 21.257 -31.574 -16.079 2.966  -0.192 0.136  C11 A1AUS 2  
A1AUS C15 C3  C 0 1 N N N N N N 21.371 -33.945 -15.628 2.917  2.300  -0.048 C15 A1AUS 3  
A1AUS C02 C4  C 0 1 Y N N N N N 20.964 -32.290 -20.865 -2.398 0.152  0.521  C02 A1AUS 4  
A1AUS C03 C5  C 0 1 Y N N N N N 21.229 -33.102 -21.888 -3.378 0.122  -0.412 C03 A1AUS 5  
A1AUS C06 C6  C 0 1 N N N N N N 20.291 -33.416 -23.106 -4.855 0.300  -0.175 C06 A1AUS 6  
A1AUS C08 C7  C 0 1 N N R N N N 22.337 -31.790 -18.802 0.100  -0.092 0.454  C08 A1AUS 7  
A1AUS N01 N1  N 0 1 Y N N N N N 22.039 -32.276 -20.081 -1.237 -0.048 -0.145 N01 A1AUS 8  
A1AUS N04 N2  N 0 1 Y N N N N N 22.434 -33.622 -21.730 -2.777 -0.097 -1.587 N04 A1AUS 9  
A1AUS O18 O1  O 0 1 N N N N N N 22.196 -29.487 -19.050 0.044  -2.505 0.603  O18 A1AUS 10 
A1AUS C09 C8  C 0 1 N N R N N N 21.583 -30.649 -18.439 0.787  -1.406 0.072  C09 A1AUS 11 
A1AUS O17 O2  O 0 1 N N N N N N 21.207 -29.166 -16.555 2.879  -2.608 0.238  O17 A1AUS 12 
A1AUS O12 O3  O 0 1 N N N N N N 19.924 -31.476 -16.139 3.088  -0.269 -1.286 O12 A1AUS 13 
A1AUS C13 C9  C 0 1 N N R N N N 21.829 -32.798 -16.515 2.194  1.074  0.515  C13 A1AUS 14 
A1AUS O16 O4  O 0 1 N N N N N N 22.091 -35.257 -16.012 2.263  3.487  0.403  O16 A1AUS 15 
A1AUS O14 O5  O 0 1 N N N N N N 21.666 -32.993 -18.010 0.875  1.008  -0.029 O14 A1AUS 16 
A1AUS N05 N3  N 0 1 Y N N N N N 22.902 -33.100 -20.603 -1.508 -0.192 -1.395 N05 A1AUS 17 
A1AUS O07 O6  O 0 1 N N N N N N 19.333 -32.380 -23.309 -5.091 0.513  1.219  O07 A1AUS 18 
A1AUS H10 H1  H 0 1 N N N N N N 22.856 -30.429 -16.775 2.156  -1.386 1.740  H10 A1AUS 19 
A1AUS H11 H2  H 0 1 N N N N N N 21.599 -31.374 -15.053 3.958  -0.164 0.586  H11 A1AUS 20 
A1AUS H16 H3  H 0 1 N N N N N N 21.598 -33.703 -14.579 3.951  2.301  0.296  H16 A1AUS 21 
A1AUS H15 H4  H 0 1 N N N N N N 20.286 -34.081 -15.746 2.896  2.265  -1.137 H15 A1AUS 22 
A1AUS H02 H5  H 0 1 N N N N N N 20.046 -31.744 -20.702 -2.518 0.308  1.583  H02 A1AUS 23 
A1AUS H06 H6  H 0 1 N N N N N N 20.905 -33.518 -24.013 -5.213 1.161  -0.739 H06 A1AUS 24 
A1AUS H07 H7  H 0 1 N N N N N N 19.761 -34.361 -22.914 -5.386 -0.594 -0.501 H07 A1AUS 25 
A1AUS H08 H8  H 0 1 N N N N N N 23.412 -31.712 -18.581 0.014  -0.028 1.538  H08 A1AUS 26 
A1AUS H2A H9  H 0 1 N N N N N N 22.105 -29.540 -19.994 0.426  -3.371 0.403  H2A A1AUS 27 
A1AUS H09 H10 H 0 1 N N N N N N 20.518 -30.742 -18.698 0.836  -1.490 -1.014 H09 A1AUS 28 
A1AUS H19 H11 H 0 1 N N N N N N 21.314 -29.041 -15.619 2.451  -3.424 0.530  H19 A1AUS 29 
A1AUS H12 H12 H 0 1 N N N N N N 19.532 -32.152 -15.599 3.563  -1.052 -1.598 H12 A1AUS 30 
A1AUS H13 H13 H 0 1 N N N N N N 22.913 -32.714 -16.347 2.137  1.153  1.601  H13 A1AUS 31 
A1AUS H18 H14 H 0 1 N N N N N N 21.792 -35.960 -15.447 2.668  4.305  0.084  H18 A1AUS 32 
A1AUS H17 H15 H 0 1 N N N N N N 18.782 -32.599 -24.051 -6.023 0.636  1.446  H17 A1AUS 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 
A1AUS C09 O18 SING N N 1  
A1AUS C09 C10 SING N N 2  
A1AUS C09 C08 SING N N 3  
A1AUS C10 O17 SING N N 4  
A1AUS C10 C11 SING N N 5  
A1AUS C11 O12 SING N N 6  
A1AUS C11 C13 SING N N 7  
A1AUS C13 C15 SING N N 8  
A1AUS C13 O14 SING N N 9  
A1AUS C15 O16 SING N N 10 
A1AUS C08 O14 SING N N 11 
A1AUS C08 N01 SING N N 12 
A1AUS N01 C02 SING Y N 13 
A1AUS N01 N05 SING Y N 14 
A1AUS C03 C02 DOUB Y N 15 
A1AUS N05 N04 DOUB Y N 16 
A1AUS C03 N04 SING Y N 17 
A1AUS C03 C06 SING N N 18 
A1AUS C06 O07 SING N N 19 
A1AUS C10 H10 SING N N 20 
A1AUS C11 H11 SING N N 21 
A1AUS C15 H16 SING N N 22 
A1AUS C15 H15 SING N N 23 
A1AUS C02 H02 SING N N 24 
A1AUS C06 H06 SING N N 25 
A1AUS C06 H07 SING N N 26 
A1AUS C08 H08 SING N N 27 
A1AUS O18 H2A SING N N 28 
A1AUS C09 H09 SING N N 29 
A1AUS O17 H19 SING N N 30 
A1AUS O12 H12 SING N N 31 
A1AUS C13 H13 SING N N 32 
A1AUS O16 H18 SING N N 33 
A1AUS O07 H17 SING N N 34 
# 
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 
A1AUS SMILES           ACDLabs              12.01 "OCc1nnn(c1)C1OC(CO)C(O)C(O)C1O"                                                                                 
A1AUS InChI            InChI                1.06  "InChI=1S/C9H15N3O6/c13-2-4-1-12(11-10-4)9-8(17)7(16)6(15)5(3-14)18-9/h1,5-9,13-17H,2-3H2/t5-,6-,7+,8+,9?/m0/s1" 
A1AUS InChIKey         InChI                1.06  BHGZOVXPACYZLI-WMOCKQOXSA-N                                                                                      
A1AUS SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)n2cc(CO)nn2"                                                            
A1AUS SMILES           CACTVS               3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(CO)nn2"                                                                  
A1AUS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nnn1[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)CO"                                                          
A1AUS SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nnn1C2C(C(C(C(O2)CO)O)O)O)CO"                                                                               
# 
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 
A1AUS "SYSTEMATIC NAME" ACDLabs              12.01 "4-(hydroxymethyl)-1-beta-L-mannopyranosyl-1H-1,2,3-triazole"                                                 
A1AUS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]oxane-3,4,5-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AUS "Create component" 2024-06-10 RCSB 
A1AUS "Initial release"  2025-06-18 RCSB 
# 
