data_A1CAY
# 
_chem_comp.id                                    A1CAY 
_chem_comp.name                                  "2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N2 O7" 
_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                        276.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAY 
_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 
A1CAY C2  C1  C 0 1 N N S N N N 118.128 138.632 167.700 -1.081 0.368  -0.748 C2  A1CAY 1  
A1CAY C3  C2  C 0 1 N N R N N N 118.640 137.371 166.931 0.365  0.853  -0.608 C3  A1CAY 2  
A1CAY C4  C3  C 0 1 N N S N N N 120.058 137.076 167.389 1.154  -0.162 0.225  C4  A1CAY 3  
A1CAY C5  C4  C 0 1 N N S N N N 120.031 136.818 168.946 1.064  -1.537 -0.442 C5  A1CAY 4  
A1CAY C6  C5  C 0 1 N N N N N N 121.230 136.212 169.596 1.788  -2.554 0.403  C6  A1CAY 5  
A1CAY C1  C6  C 0 1 N N R N N N 118.206 138.342 169.255 -1.085 -1.027 -1.378 C1  A1CAY 6  
A1CAY O4  O1  O 0 1 N Y N N N N 120.791 135.970 166.597 2.522  0.243  0.302  O4  A1CAY 7  
A1CAY O5  O2  O 0 1 N N N N N N 119.498 138.045 169.680 -0.309 -1.914 -0.570 O5  A1CAY 8  
A1CAY NS2 N1  N 0 1 N N N N N N 118.947 139.685 167.247 -1.710 0.311  0.573  NS2 A1CAY 9  
A1CAY CS2 C7  C 0 1 N N N N N N 118.522 140.744 166.449 -3.050 0.405  0.687  CS2 A1CAY 10 
A1CAY OS2 O3  O 0 1 N N N N N N 117.398 140.842 166.019 -3.735 0.537  -0.305 OS2 A1CAY 11 
A1CAY CT2 C8  C 0 1 N N N N N N 119.520 141.710 166.183 -3.697 0.346  2.047  CT2 A1CAY 12 
A1CAY NS3 N2  N 0 1 N N N N N N 118.673 137.455 165.549 0.383  2.156  0.062  NS3 A1CAY 13 
A1CAY CS3 C9  C 0 1 N N N N N N 117.704 136.939 164.641 1.417  2.998  -0.130 CS3 A1CAY 14 
A1CAY OS3 O4  O 0 1 N N N N N N 116.700 136.266 164.946 2.334  2.677  -0.856 OS3 A1CAY 15 
A1CAY CT3 C10 C 0 1 N N N N N N 118.023 137.169 163.271 1.435  4.338  0.560  CT3 A1CAY 16 
A1CAY O61 O5  O 0 1 N N N N N N 121.414 134.845 169.188 1.173  -3.454 0.924  O61 A1CAY 17 
A1CAY O62 O6  O 0 1 N N N N N N 121.867 137.166 170.497 3.115  -2.458 0.578  O62 A1CAY 18 
A1CAY H2  H1  H 0 1 N N N N N N 117.076 138.808 167.430 -1.636 1.057  -1.386 H2  A1CAY 19 
A1CAY H3  H2  H 0 1 N N N N N N 118.006 136.524 167.234 0.817  0.943  -1.596 H3  A1CAY 20 
A1CAY H4  H3  H 0 1 N N N N N N 120.637 138.000 167.243 0.732  -0.216 1.229  H4  A1CAY 21 
A1CAY H5  H4  H 0 1 N N N N N N 119.240 136.064 169.071 1.522  -1.493 -1.429 H5  A1CAY 22 
A1CAY H1  H5  H 0 1 N N N N N N 117.592 137.443 169.413 -0.654 -0.976 -2.378 H1  A1CAY 23 
A1CAY HO4 H7  H 0 1 N Y N N N N 121.168 135.343 167.203 3.081  -0.355 0.816  HO4 A1CAY 24 
A1CAY H8  H8  H 0 1 N N N N N N 119.909 139.671 167.520 -1.162 0.206  1.367  H8  A1CAY 25 
A1CAY H9  H9  H 0 1 N N N N N N 119.100 142.508 165.554 -3.322 1.164  2.663  H9  A1CAY 26 
A1CAY H10 H10 H 0 1 N N N N N N 119.876 142.140 167.131 -4.778 0.438  1.939  H10 A1CAY 27 
A1CAY H11 H11 H 0 1 N N N N N N 120.361 141.233 165.658 -3.458 -0.605 2.522  H11 A1CAY 28 
A1CAY H12 H12 H 0 1 N N N N N N 119.458 137.926 165.147 -0.350 2.412  0.643  H12 A1CAY 29 
A1CAY H13 H13 H 0 1 N N N N N N 117.274 136.678 162.632 0.951  5.080  -0.076 H13 A1CAY 30 
A1CAY H14 H14 H 0 1 N N N N N N 118.023 138.251 163.071 0.901  4.267  1.507  H14 A1CAY 31 
A1CAY H15 H15 H 0 1 N N N N N N 119.019 136.756 163.052 2.467  4.637  0.746  H15 A1CAY 32 
A1CAY H16 H16 H 0 1 N N N N N N 122.607 136.752 170.925 3.535  -3.134 1.128  H16 A1CAY 33 
A1CAY O1  O7  O 0 1 N Y N N N N 117.480 139.493 170.085 -2.427 -1.510 -1.460 O1  A1CAY 34 
A1CAY HO1 H6  H 0 1 N Y N N N N 117.538 139.300 171.013 -2.505 -2.391 -1.850 HO1 A1CAY 35 
# 
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 
A1CAY CT3 CS3 SING N N 1  
A1CAY CS3 OS3 DOUB N N 2  
A1CAY CS3 NS3 SING N N 3  
A1CAY NS3 C3  SING N N 4  
A1CAY OS2 CS2 DOUB N N 5  
A1CAY CT2 CS2 SING N N 6  
A1CAY CS2 NS2 SING N N 7  
A1CAY O4  C4  SING N N 8  
A1CAY C3  C4  SING N N 9  
A1CAY C3  C2  SING N N 10 
A1CAY NS2 C2  SING N N 11 
A1CAY C4  C5  SING N N 12 
A1CAY C2  C1  SING N N 13 
A1CAY C5  C6  SING N N 14 
A1CAY C5  O5  SING N N 15 
A1CAY O61 C6  DOUB N N 16 
A1CAY C1  O5  SING N N 17 
A1CAY C6  O62 SING N N 18 
A1CAY C2  H2  SING N N 19 
A1CAY C3  H3  SING N N 20 
A1CAY C4  H4  SING N N 21 
A1CAY C5  H5  SING N N 22 
A1CAY C1  H1  SING N N 23 
A1CAY O4  HO4 SING N N 24 
A1CAY NS2 H8  SING N N 25 
A1CAY CT2 H9  SING N N 26 
A1CAY CT2 H10 SING N N 27 
A1CAY CT2 H11 SING N N 28 
A1CAY NS3 H12 SING N N 29 
A1CAY CT3 H13 SING N N 30 
A1CAY CT3 H14 SING N N 31 
A1CAY CT3 H15 SING N N 32 
A1CAY O62 H16 SING N N 33 
A1CAY C1  O1  SING N N 34 
A1CAY O1  HO1 SING N N 35 
# 
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 
A1CAY SMILES           ACDLabs              14.52   "OC1OC(C(O)C(NC(C)=O)C1NC(C)=O)C(=O)O"                                                                                                           
A1CAY InChI            InChI                1.06    "InChI=1S/C10H16N2O7/c1-3(13)11-5-6(12-4(2)14)10(18)19-8(7(5)15)9(16)17/h5-8,10,15,18H,1-2H3,(H,11,13)(H,12,14)(H,16,17)/t5-,6+,7+,8+,10-/m1/s1" 
A1CAY InChIKey         InChI                1.06    SOXOUCOZZYMXPU-XPMMEUEASA-N                                                                                                                      
A1CAY SMILES_CANONICAL CACTVS               3.385   "CC(=O)N[C@@H]1[C@H](O)O[C@@H]([C@@H](O)[C@@H]1NC(C)=O)C(O)=O"                                                                                   
A1CAY SMILES           CACTVS               3.385   "CC(=O)N[CH]1[CH](O)O[CH]([CH](O)[CH]1NC(C)=O)C(O)=O"                                                                                            
A1CAY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N[C@@H]1[C@@H]([C@@H](O[C@@H]([C@H]1O)C(=O)O)O)NC(=O)C"                                                                                   
A1CAY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)NC1C(C(OC(C1O)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 
A1CAY "SYSTEMATIC NAME" ACDLabs              14.52   "2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronic acid"                                 
A1CAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S},3~{S},4~{R},5~{S},6~{R})-4,5-diacetamido-3,6-bis(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 
A1CAY "Create component"   2025-04-29 RCSB 
A1CAY "Modify coordinates" 2025-04-29 RCSB 
A1CAY "Initial release"    2025-12-17 RCSB 
# 
