data_PRDCC_002574
# 
_chem_comp.id                                    PRD_002574 
_chem_comp.name                                  Sialyl-Tn-Thr 
_chem_comp.formula                               "C23 H39 N3 O16" 
_chem_comp.formula_weight                        613.566 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  saccharide 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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.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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.pdbx_ordinal 
PRD_002574 O1  O1  O 0 1 N N N 18.974 20.858 -41.779 2.164  0.984  -0.479 A2G 1 O5   polymer     1 1 N N N 1  
PRD_002574 C1  C1  C 0 1 N N S 19.994 20.769 -42.754 3.573  0.804  -0.325 A2G 1 C1   polymer     1 1 N N N 2  
PRD_002574 C2  C2  C 0 1 N N R 19.519 19.964 -43.961 4.054  1.585  0.901  A2G 1 C2   polymer     1 1 N N N 3  
PRD_002574 N1  N1  N 0 1 N N N 20.553 19.917 -44.981 5.488  1.355  1.096  A2G 1 N2   polymer     1 1 N N N 4  
PRD_002574 C3  C3  C 0 1 N N R 18.231 20.558 -44.526 3.286  1.106  2.136  A2G 1 C3   polymer     1 1 N N N 5  
PRD_002574 O2  O2  O 0 1 N N N 17.726 19.708 -45.551 3.676  1.881  3.272  A2G 1 O3   polymer     1 1 N N N 6  
PRD_002574 C4  C4  C 0 1 N N R 17.199 20.716 -43.417 1.784  1.280  1.889  A2G 1 C4   polymer     1 1 N N N 7  
PRD_002574 O3  O3  O 0 1 N N N 16.796 19.438 -42.934 1.486  2.667  1.716  A2G 1 O4   polymer     1 1 N N N 8  
PRD_002574 C5  C5  C 0 1 N N R 17.799 21.522 -42.269 1.390  0.511  0.626  A2G 1 C5   polymer     1 1 N N N 9  
PRD_002574 C6  C6  C 0 1 N N N 16.857 21.673 -41.101 -0.097 0.728  0.338  A2G 1 C6   polymer     1 1 N N N 10 
PRD_002574 O4  O4  O 0 1 N N N 17.126 22.939 -40.502 -0.490 -0.080 -0.773 A2G 1 O6   polymer     1 1 N N N 11 
PRD_002574 C7  C7  C 0 1 N N N 20.906 18.791 -45.612 6.388  2.102  0.427  A2G 1 C7   polymer     1 1 N N N 12 
PRD_002574 O5  O5  O 0 1 N N N 20.372 17.713 -45.367 6.011  2.966  -0.336 A2G 1 O7   polymer     1 1 N N N 13 
PRD_002574 C8  C8  C 0 1 N N N 21.993 18.925 -46.638 7.863  1.865  0.628  A2G 1 C8   polymer     1 1 N N N 14 
PRD_002574 C9  C9  C 0 1 N N N 15.306 23.310 -39.022 -2.203 -0.980 -2.189 SIA 2 C1   polymer     1 1 N N N 15 
PRD_002574 C10 C10 C 0 1 N N R 16.821 23.048 -39.139 -1.892 -0.044 -1.050 SIA 2 C2   polymer     1 1 N N N 16 
PRD_002574 C11 C11 C 0 1 N N N 17.667 24.204 -38.629 -2.300 1.381  -1.434 SIA 2 C3   polymer     1 1 N N N 17 
PRD_002574 C12 C12 C 0 1 N N S 17.583 24.314 -37.108 -3.812 1.424  -1.671 SIA 2 C4   polymer     1 1 N N N 18 
PRD_002574 C13 C13 C 0 1 N N R 17.969 22.973 -36.486 -4.530 0.935  -0.410 SIA 2 C5   polymer     1 1 N N N 19 
PRD_002574 C14 C14 C 0 1 N N R 17.056 21.876 -37.028 -4.036 -0.473 -0.064 SIA 2 C6   polymer     1 1 N N N 20 
PRD_002574 C15 C15 C 0 1 N N R 17.392 20.473 -36.532 -4.703 -0.945 1.229  SIA 2 C7   polymer     1 1 N N N 21 
PRD_002574 C16 C16 C 0 1 N N R 16.521 19.385 -37.163 -4.118 -2.297 1.640  SIA 2 C8   polymer     1 1 N N N 22 
PRD_002574 C17 C17 C 0 1 N N N 16.819 18.007 -36.600 -4.786 -2.770 2.934  SIA 2 C9   polymer     1 1 N N N 23 
PRD_002574 C18 C18 C 0 1 N N N 18.802 22.477 -34.228 -6.712 2.016  -0.479 SIA 2 C10  polymer     1 1 N N N 24 
PRD_002574 C19 C19 C 0 1 N N N 18.588 22.677 -32.757 -8.198 1.982  -0.727 SIA 2 C11  polymer     1 1 N N N 25 
PRD_002574 N2  N2  N 0 1 N N N 17.901 23.051 -35.035 -5.975 0.901  -0.650 SIA 2 N5   polymer     1 1 N N N 26 
PRD_002574 O6  O6  O 0 1 N N N 14.950 24.494 -39.183 -1.328 -1.665 -2.664 SIA 2 O1A  polymer     1 1 N N N 27 
PRD_002574 O7  O7  O 0 1 N N N 14.570 22.335 -38.801 -3.452 -1.054 -2.674 SIA 2 O1B  polymer     1 1 N N N 28 
PRD_002574 O8  O8  O 0 1 N N N 18.472 25.328 -36.637 -4.213 2.765  -1.959 SIA 2 O4   polymer     1 1 N N N 29 
PRD_002574 O9  O9  O 0 1 N N N 17.133 21.844 -38.462 -2.618 -0.449 0.112  SIA 2 O6   polymer     1 1 N N N 30 
PRD_002574 O10 O10 O 0 1 N N N 18.760 20.199 -36.817 -4.467 0.012  2.264  SIA 2 O7   polymer     1 1 N N N 31 
PRD_002574 O11 O11 O 0 1 N N N 15.143 19.689 -36.949 -4.354 -3.254 0.605  SIA 2 O8   polymer     1 1 N N N 32 
PRD_002574 O12 O12 O 0 1 N N N 16.637 17.978 -35.190 -4.159 -3.973 3.381  SIA 2 O9   polymer     1 1 N N N 33 
PRD_002574 O13 O13 O 0 1 N N N 19.739 21.814 -34.665 -6.180 3.048  -0.127 SIA 2 O10  polymer     1 1 N N N 34 
PRD_002574 N3  N3  N 0 1 N N N 23.312 21.846 -44.702 4.295  -3.447 -0.184 THR 3 N    non-polymer 2 2 Y Y N 35 
PRD_002574 C20 C20 C 0 1 N N S 22.292 22.844 -44.272 4.622  -2.562 -1.309 THR 3 CA   non-polymer 2 2 Y N N 36 
PRD_002574 C21 C21 C 0 1 N N N 22.941 24.236 -44.223 6.035  -2.060 -1.159 THR 3 C    non-polymer 2 2 Y N Y 37 
PRD_002574 O14 O14 O 0 1 N N N 24.115 24.301 -43.800 6.575  -2.090 -0.079 THR 3 O    non-polymer 2 2 Y N Y 38 
PRD_002574 C22 C22 C 0 1 N N R 21.668 22.476 -42.924 3.657  -1.375 -1.321 THR 3 CB   non-polymer 2 2 N N N 39 
PRD_002574 O15 O15 O 0 1 N N N 20.323 22.061 -43.198 3.859  -0.585 -0.147 THR 3 OG1  non-polymer 2 2 N N N 40 
PRD_002574 C23 C23 C 0 1 N N N 21.653 23.608 -41.925 2.216  -1.889 -1.347 THR 3 CG2  non-polymer 2 2 N N N 41 
PRD_002574 O16 O16 O 0 1 N Y N 22.249 25.205 -44.623 6.692  -1.578 -2.226 THR 3 OXT  non-polymer 2 2 Y N Y 42 
PRD_002574 H1  H1  H 0 1 N N N 20.881 20.275 -42.330 4.086  1.170  -1.214 A2G 1 H1   polymer     1 1 N N N 43 
PRD_002574 H2  H2  H 0 1 N N N 19.302 18.940 -43.624 3.873  2.649  0.749  A2G 1 H2   polymer     1 1 N N N 44 
PRD_002574 H3  H3  H 0 1 N N N 21.023 20.766 -45.223 5.789  0.664  1.707  A2G 1 HN2  polymer     1 1 N N N 45 
PRD_002574 H4  H4  H 0 1 N N N 18.456 21.552 -44.940 3.506  0.054  2.317  A2G 1 H3   polymer     1 1 N N N 46 
PRD_002574 H5  H5  H 0 1 N Y N 16.925 20.077 -45.903 3.228  1.631  4.091  A2G 1 HO3  polymer     1 1 N N N 47 
PRD_002574 H6  H6  H 0 1 N N N 16.331 21.261 -43.816 1.227  0.891  2.742  A2G 1 H4   polymer     1 1 N N N 48 
PRD_002574 H7  H7  H 0 1 N Y N 16.153 19.548 -42.243 0.551  2.851  1.555  A2G 1 HO4  polymer     1 1 N N N 49 
PRD_002574 H8  H8  H 0 1 N N N 18.064 22.522 -42.643 1.580  -0.552 0.773  A2G 1 H5   polymer     1 1 N N N 50 
PRD_002574 H9  H9  H 0 1 N N N 15.815 21.635 -41.450 -0.681 0.450  1.215  A2G 1 H61  polymer     1 1 N N N 51 
PRD_002574 H10 H10 H 0 1 N N N 22.196 17.942 -47.088 8.006  1.056  1.344  A2G 1 H81  polymer     1 1 N N N 52 
PRD_002574 H11 H11 H 0 1 N N N 21.673 19.628 -47.421 8.320  1.594  -0.323 A2G 1 H82  polymer     1 1 N N N 53 
PRD_002574 H12 H12 H 0 1 N N N 22.907 19.304 -46.157 8.328  2.775  1.008  A2G 1 H83  polymer     1 1 N N N 54 
PRD_002574 H13 H13 H 0 1 N N N 17.029 20.867 -40.372 -0.271 1.778  0.103  A2G 1 H62  polymer     1 1 N N N 55 
PRD_002574 H14 H14 H 0 1 N N N 18.715 24.039 -38.920 -2.037 2.065  -0.628 SIA 2 H32  polymer     1 1 N N N 56 
PRD_002574 H15 H15 H 0 1 N N N 17.305 25.141 -39.078 -1.780 1.675  -2.346 SIA 2 H31  polymer     1 1 N N N 57 
PRD_002574 H16 H16 H 0 1 N N N 16.547 24.553 -36.825 -4.069 0.777  -2.511 SIA 2 H4   polymer     1 1 N N N 58 
PRD_002574 H17 H17 H 0 1 N N N 19.001 22.740 -36.786 -4.313 1.610  0.418  SIA 2 H5   polymer     1 1 N N N 59 
PRD_002574 H18 H18 H 0 1 N N N 16.025 22.108 -36.724 -4.289 -1.156 -0.875 SIA 2 H6   polymer     1 1 N N N 60 
PRD_002574 H19 H19 H 0 1 N N N 17.233 20.448 -35.444 -5.776 -1.048 1.067  SIA 2 H7   polymer     1 1 N N N 61 
PRD_002574 H20 H20 H 0 1 N N N 16.728 19.367 -38.243 -3.045 -2.194 1.802  SIA 2 H8   polymer     1 1 N N N 62 
PRD_002574 H21 H21 H 0 1 N N N 16.142 17.275 -37.064 -4.681 -2.000 3.698  SIA 2 H92  polymer     1 1 N N N 63 
PRD_002574 H22 H22 H 0 1 N N N 17.861 17.742 -36.833 -5.843 -2.957 2.749  SIA 2 H91  polymer     1 1 N N N 64 
PRD_002574 H23 H23 H 0 0 N N N 19.376 22.152 -32.197 -8.714 1.719  0.197  SIA 2 H111 polymer     1 1 N N N 65 
PRD_002574 H24 H24 H 0 0 N N N 18.626 23.751 -32.524 -8.533 2.963  -1.064 SIA 2 H113 polymer     1 1 N N N 66 
PRD_002574 H25 H25 H 0 0 N N N 17.605 22.274 -32.472 -8.422 1.239  -1.492 SIA 2 H112 polymer     1 1 N N N 67 
PRD_002574 H26 H26 H 0 1 N N N 17.145 23.558 -34.620 -6.400 0.076  -0.931 SIA 2 HN5  polymer     1 1 N N N 68 
PRD_002574 H27 H27 H 0 0 N N N 13.665 22.622 -38.770 -3.603 -1.669 -3.405 SIA 2 HO1B polymer     1 1 N N N 69 
PRD_002574 H28 H28 H 0 1 N Y N 18.412 25.388 -35.691 -3.791 3.142  -2.744 SIA 2 HO4  polymer     1 1 N N N 70 
PRD_002574 H29 H29 H 0 1 N Y N 19.312 20.656 -36.193 -3.531 0.154  2.461  SIA 2 HO7  polymer     1 1 N N N 71 
PRD_002574 H30 H30 H 0 1 N Y N 14.604 19.012 -37.342 -5.290 -3.396 0.408  SIA 2 HO8  polymer     1 1 N N N 72 
PRD_002574 H31 H31 H 0 1 N Y N 16.829 17.107 -34.863 -4.532 -4.331 4.198  SIA 2 HO9  polymer     1 1 N N N 73 
PRD_002574 H32 H32 H 0 1 N N N 22.896 20.937 -44.736 4.876  -4.272 -0.192 THR 3 H    non-polymer 2 2 Y Y N 74 
PRD_002574 H33 H33 H 0 1 N Y N 23.655 22.090 -45.609 4.373  -2.959 0.696  THR 3 H2   non-polymer 2 2 Y Y N 75 
PRD_002574 H34 H34 H 0 1 N N N 21.489 22.870 -45.024 4.530  -3.114 -2.244 THR 3 HA   non-polymer 2 2 Y N N 76 
PRD_002574 H35 H35 H 0 1 N N N 22.235 21.636 -42.496 3.841  -0.765 -2.205 THR 3 HB   non-polymer 2 2 N N N 77 
PRD_002574 H36 H36 H 0 0 N N N 21.191 23.264 -40.988 2.031  -2.498 -0.463 THR 3 HG21 non-polymer 2 2 N N N 78 
PRD_002574 H37 H37 H 0 0 N N N 22.684 23.936 -41.727 1.528  -1.043 -1.355 THR 3 HG22 non-polymer 2 2 N N N 79 
PRD_002574 H38 H38 H 0 0 N N N 21.073 24.449 -42.333 2.062  -2.491 -2.242 THR 3 HG23 non-polymer 2 2 N N N 80 
PRD_002574 H39 H39 H 0 1 N Y N 22.756 26.006 -44.556 7.596  -1.268 -2.081 THR 3 HXT  non-polymer 2 2 Y N Y 81 
# 
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 
PRD_002574 O1  C5  SING N N 1  
PRD_002574 C1  O1  SING N N 2  
PRD_002574 C1  C2  SING N N 3  
PRD_002574 C1  H1  SING N N 4  
PRD_002574 C2  C3  SING N N 5  
PRD_002574 C2  H2  SING N N 6  
PRD_002574 N1  C2  SING N N 7  
PRD_002574 N1  H3  SING N N 8  
PRD_002574 C3  C4  SING N N 9  
PRD_002574 C3  O2  SING N N 10 
PRD_002574 C3  H4  SING N N 11 
PRD_002574 O2  H5  SING N N 12 
PRD_002574 C4  O3  SING N N 13 
PRD_002574 C4  H6  SING N N 14 
PRD_002574 O3  H7  SING N N 15 
PRD_002574 C5  C4  SING N N 16 
PRD_002574 C5  C6  SING N N 17 
PRD_002574 C5  H8  SING N N 18 
PRD_002574 C6  O4  SING N N 19 
PRD_002574 C6  H9  SING N N 20 
PRD_002574 C7  N1  SING N N 21 
PRD_002574 O5  C7  DOUB N N 22 
PRD_002574 C8  C7  SING N N 23 
PRD_002574 C8  H10 SING N N 24 
PRD_002574 C8  H11 SING N N 25 
PRD_002574 C8  H12 SING N N 26 
PRD_002574 C6  H13 SING N N 27 
PRD_002574 C9  C10 SING N N 28 
PRD_002574 C9  O6  DOUB N N 29 
PRD_002574 C9  O7  SING N N 30 
PRD_002574 C10 C11 SING N N 31 
PRD_002574 C10 O9  SING N N 32 
PRD_002574 C11 C12 SING N N 33 
PRD_002574 C11 H14 SING N N 34 
PRD_002574 C11 H15 SING N N 35 
PRD_002574 C12 C13 SING N N 36 
PRD_002574 C12 O8  SING N N 37 
PRD_002574 C12 H16 SING N N 38 
PRD_002574 C13 C14 SING N N 39 
PRD_002574 C13 N2  SING N N 40 
PRD_002574 C13 H17 SING N N 41 
PRD_002574 C14 C15 SING N N 42 
PRD_002574 C14 O9  SING N N 43 
PRD_002574 C14 H18 SING N N 44 
PRD_002574 C15 C16 SING N N 45 
PRD_002574 C15 O10 SING N N 46 
PRD_002574 C15 H19 SING N N 47 
PRD_002574 C16 C17 SING N N 48 
PRD_002574 C16 O11 SING N N 49 
PRD_002574 C16 H20 SING N N 50 
PRD_002574 C17 O12 SING N N 51 
PRD_002574 C17 H21 SING N N 52 
PRD_002574 C17 H22 SING N N 53 
PRD_002574 C18 C19 SING N N 54 
PRD_002574 C18 N2  SING N N 55 
PRD_002574 C18 O13 DOUB N N 56 
PRD_002574 C19 H23 SING N N 57 
PRD_002574 C19 H24 SING N N 58 
PRD_002574 C19 H25 SING N N 59 
PRD_002574 N2  H26 SING N N 60 
PRD_002574 O7  H27 SING N N 61 
PRD_002574 O8  H28 SING N N 62 
PRD_002574 O10 H29 SING N N 63 
PRD_002574 O11 H30 SING N N 64 
PRD_002574 O12 H31 SING N N 65 
PRD_002574 N3  C20 SING N N 66 
PRD_002574 N3  H32 SING N N 67 
PRD_002574 N3  H33 SING N N 68 
PRD_002574 C20 C21 SING N N 69 
PRD_002574 C20 C22 SING N N 70 
PRD_002574 C20 H34 SING N N 71 
PRD_002574 C21 O14 DOUB N N 72 
PRD_002574 C21 O16 SING N N 73 
PRD_002574 C22 O15 SING N N 74 
PRD_002574 C22 C23 SING N N 75 
PRD_002574 C22 H35 SING N N 76 
PRD_002574 C23 H36 SING N N 77 
PRD_002574 C23 H37 SING N N 78 
PRD_002574 C23 H38 SING N N 79 
PRD_002574 O16 H39 SING N N 80 
PRD_002574 O4  C10 SING N N 81 
PRD_002574 C1  O15 SING N N 82 
# 
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 
PRD_002574 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O"        
PRD_002574 SMILES           CACTVS               3.385 "C[CH](O[CH]1O[CH](CO[C]2(C[CH](O)[CH](NC(C)=O)[CH](O2)[CH](O)[CH](O)CO)C(O)=O)[CH](O)[CH](O)[CH]1NC(C)=O)[CH](N)C(O)=O"                         
PRD_002574 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C" 
PRD_002574 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(C(=O)O)N)OC1C(C(C(C(O1)COC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002574 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid" 
# 
