data_A1CAZ
# 
_chem_comp.id                                    A1CAZ 
_chem_comp.name                                  "2,3-diacetamido-4-O-acetyl-2,3-dideoxy-beta-D-mannopyranuronic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N2 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-29 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        318.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAZ 
_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        9OEE 
_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 
A1CAZ C1  C1  C 0 1 N N R N N N 122.607 148.089 151.671 1.768  -1.007 1.377  C1  A1CAZ 1  
A1CAZ C2  C2  C 0 1 N N S N N N 122.549 147.741 150.151 1.693  0.376  0.725  C2  A1CAZ 2  
A1CAZ C4  C3  C 0 1 N N S N N N 120.428 146.423 150.597 -0.675 -0.122 0.122  C4  A1CAZ 3  
A1CAZ C5  C4  C 0 1 N N S N N N 120.523 146.913 152.084 -0.510 -1.486 0.798  C5  A1CAZ 4  
A1CAZ C6  C5  C 0 1 N N N N N N 119.914 145.902 153.046 -1.376 -2.501 0.099  C6  A1CAZ 5  
A1CAZ C3  C6  C 0 1 N N R N N N 121.036 147.497 149.728 0.253  0.891  0.799  C3  A1CAZ 6  
A1CAZ O4  O1  O 0 1 N N N N N N 119.110 146.298 150.216 -2.053 0.319  0.250  O4  A1CAZ 7  
A1CAZ O5  O2  O 0 1 N N N N N N 121.976 147.090 152.456 0.858  -1.891 0.720  O5  A1CAZ 8  
A1CAZ NS2 N1  N 0 1 N N N N N N 123.410 146.740 149.612 2.108  0.279  -0.677 NS2 A1CAZ 9  
A1CAZ CS2 C7  C 0 1 N N N N N N 124.235 146.926 148.443 3.415  0.340  -0.999 CS2 A1CAZ 10 
A1CAZ OS2 O3  O 0 1 N N N N N N 124.245 147.936 147.784 4.248  0.476  -0.129 OS2 A1CAZ 11 
A1CAZ CT2 C8  C 0 1 N N N N N N 125.046 145.803 148.108 3.841  0.240  -2.441 CT2 A1CAZ 12 
A1CAZ NS3 N2  N 0 1 N N N N N N 120.801 146.999 148.320 0.157  2.181  0.111  NS3 A1CAZ 13 
A1CAZ CS3 C9  C 0 1 N N N N N N 120.437 147.602 147.113 -0.814 3.053  0.447  CS3 A1CAZ 14 
A1CAZ OS3 O4  O 0 1 N N N N N N 120.221 148.744 146.991 -1.607 2.771  1.320  OS3 A1CAZ 15 
A1CAZ CT3 C10 C 0 1 N N N N N N 120.319 146.730 145.996 -0.912 4.380  -0.261 CT3 A1CAZ 16 
A1CAZ CM  C11 C 0 1 N N N N N N 118.373 145.223 149.738 -2.901 -0.039 -0.727 CM  A1CAZ 17 
A1CAZ OA  O5  O 0 1 N N N N N N 118.835 144.104 149.570 -2.505 -0.700 -1.658 OA  A1CAZ 18 
A1CAZ CM2 C12 C 0 1 N N N N N N 117.021 145.534 149.468 -4.346 0.382  -0.662 CM2 A1CAZ 19 
A1CAZ O61 O6  O 0 1 N N N N N N 120.268 144.555 152.709 -0.868 -3.426 -0.491 O61 A1CAZ 20 
A1CAZ O62 O7  O 0 1 N N N N N N 119.141 146.574 154.020 -2.713 -2.379 0.130  O62 A1CAZ 21 
A1CAZ H1  H1  H 0 1 N N N N N N 122.055 149.032 151.800 1.499  -0.927 2.431  H1  A1CAZ 22 
A1CAZ H2  H3  H 0 1 N N N N N N 122.823 148.678 149.644 2.354  1.064  1.253  H2  A1CAZ 23 
A1CAZ H4  H4  H 0 1 N N N N N N 120.986 145.482 150.485 -0.416 -0.205 -0.933 H4  A1CAZ 24 
A1CAZ H5  H5  H 0 1 N N N N N N 119.996 147.874 152.178 -0.808 -1.412 1.844  H5  A1CAZ 25 
A1CAZ H3  H6  H 0 1 N N N N N N 120.483 148.437 149.875 -0.038 1.011  1.843  H3  A1CAZ 26 
A1CAZ H7  H7  H 0 1 N N N N N N 123.444 145.853 150.073 1.441  0.171  -1.374 H7  A1CAZ 27 
A1CAZ H8  H8  H 0 1 N N N N N N 125.631 146.029 147.204 2.961  0.123  -3.073 H8  A1CAZ 28 
A1CAZ H9  H9  H 0 1 N N N N N N 125.730 145.583 148.941 4.375  1.147  -2.726 H9  A1CAZ 29 
A1CAZ H10 H10 H 0 1 N N N N N N 124.404 144.930 147.920 4.497  -0.622 -2.568 H10 A1CAZ 30 
A1CAZ H11 H11 H 0 1 N N N N N N 120.937 146.012 148.232 0.791  2.406  -0.587 H11 A1CAZ 31 
A1CAZ H12 H12 H 0 1 N N N N N N 120.017 147.307 145.110 -1.558 4.279  -1.133 H12 A1CAZ 32 
A1CAZ H13 H13 H 0 1 N N N N N N 121.288 146.246 145.805 -1.331 5.123  0.417  H13 A1CAZ 33 
A1CAZ H14 H14 H 0 1 N N N N N N 119.561 145.962 146.209 0.081  4.697  -0.579 H14 A1CAZ 34 
A1CAZ H15 H15 H 0 1 N N N N N N 116.503 144.635 149.103 -4.515 0.966  0.243  H15 A1CAZ 35 
A1CAZ H16 H16 H 0 1 N N N N N N 116.535 145.888 150.389 -4.588 0.987  -1.536 H16 A1CAZ 36 
A1CAZ H17 H17 H 0 1 N N N N N N 116.972 146.322 148.702 -4.983 -0.503 -0.646 H17 A1CAZ 37 
A1CAZ H18 H18 H 0 1 N N N N N N 118.753 145.939 154.611 -3.226 -3.055 -0.333 H18 A1CAZ 38 
A1CAZ O1  O8  O 0 1 N Y N N N N 124.132 148.397 152.135 3.097  -1.518 1.262  O1  A1CAZ 39 
A1CAZ HO1 H2  H 0 1 N Y N N N N 124.145 148.606 153.062 3.217  -2.394 1.654  HO1 A1CAZ 40 
# 
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 
A1CAZ CT3 CS3 SING N N 1  
A1CAZ OS3 CS3 DOUB N N 2  
A1CAZ CS3 NS3 SING N N 3  
A1CAZ OS2 CS2 DOUB N N 4  
A1CAZ CT2 CS2 SING N N 5  
A1CAZ NS3 C3  SING N N 6  
A1CAZ CS2 NS2 SING N N 7  
A1CAZ CM2 CM  SING N N 8  
A1CAZ OA  CM  DOUB N N 9  
A1CAZ NS2 C2  SING N N 10 
A1CAZ C3  C2  SING N N 11 
A1CAZ C3  C4  SING N N 12 
A1CAZ CM  O4  SING N N 13 
A1CAZ C2  C1  SING N N 14 
A1CAZ O4  C4  SING N N 15 
A1CAZ C4  C5  SING N N 16 
A1CAZ C1  O5  SING N N 17 
A1CAZ C5  O5  SING N N 18 
A1CAZ C5  C6  SING N N 19 
A1CAZ O61 C6  DOUB N N 20 
A1CAZ C6  O62 SING N N 21 
A1CAZ C1  H1  SING N N 22 
A1CAZ C2  H2  SING N N 23 
A1CAZ C4  H4  SING N N 24 
A1CAZ C5  H5  SING N N 25 
A1CAZ C3  H3  SING N N 26 
A1CAZ NS2 H7  SING N N 27 
A1CAZ CT2 H8  SING N N 28 
A1CAZ CT2 H9  SING N N 29 
A1CAZ CT2 H10 SING N N 30 
A1CAZ NS3 H11 SING N N 31 
A1CAZ CT3 H12 SING N N 32 
A1CAZ CT3 H13 SING N N 33 
A1CAZ CT3 H14 SING N N 34 
A1CAZ CM2 H15 SING N N 35 
A1CAZ CM2 H16 SING N N 36 
A1CAZ CM2 H17 SING N N 37 
A1CAZ O62 H18 SING N N 38 
A1CAZ C1  O1  SING N N 39 
A1CAZ O1  HO1 SING N N 40 
# 
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 
A1CAZ SMILES           ACDLabs              14.52   "OC1OC(C(OC(C)=O)C(NC(C)=O)C1NC(C)=O)C(=O)O"                                                                                                             
A1CAZ InChI            InChI                1.06    "InChI=1S/C12H18N2O8/c1-4(15)13-7-8(14-5(2)16)12(20)22-10(11(18)19)9(7)21-6(3)17/h7-10,12,20H,1-3H3,(H,13,15)(H,14,16)(H,18,19)/t7-,8+,9+,10+,12-/m1/s1" 
A1CAZ InChIKey         InChI                1.06    HTLNSXWBVAGZRH-UWKFXHKCSA-N                                                                                                                              
A1CAZ SMILES_CANONICAL CACTVS               3.385   "CC(=O)N[C@@H]1[C@H](O)O[C@@H]([C@@H](OC(C)=O)[C@@H]1NC(C)=O)C(O)=O"                                                                                     
A1CAZ SMILES           CACTVS               3.385   "CC(=O)N[CH]1[CH](O)O[CH]([CH](OC(C)=O)[CH]1NC(C)=O)C(O)=O"                                                                                              
A1CAZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N[C@@H]1[C@@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)C(=O)O)O)NC(=O)C"                                                                                     
A1CAZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)NC1C(C(OC(C1OC(=O)C)C(=O)O)O)NC(=O)C"                                                                                                             
# 
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 
A1CAZ "SYSTEMATIC NAME" ACDLabs              14.52   "2,3-diacetamido-4-O-acetyl-2,3-dideoxy-beta-D-mannopyranuronic acid"                            
A1CAZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S},3~{S},4~{R},5~{S},6~{R})-4,5-diacetamido-3-acetyloxy-6-oxidanyl-oxane-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CAZ "Create component" 2025-04-29 RCSB 
A1CAZ "Initial release"  2025-12-17 RCSB 
# 
