data_PRDCC_002573
# 
_chem_comp.id                                    PRD_002573 
_chem_comp.name                                  Sialyl-Tn-Ser 
_chem_comp.formula                               "C22 H37 N3 O16" 
_chem_comp.formula_weight                        599.540 
_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_002573 O1  O1  O 0 1 N N N 30.376 -24.509 20.958 2.419  0.942  -0.686 A2G 1 O5   polymer     1 1 N N N 1  
PRD_002573 C1  C1  C 0 1 N N S 31.365 -24.509 21.966 3.828  0.826  -0.478 A2G 1 C1   polymer     1 1 N N N 2  
PRD_002573 C2  C2  C 0 1 N N R 30.792 -24.031 23.297 4.296  1.934  0.468  A2G 1 C2   polymer     1 1 N N N 3  
PRD_002573 N1  N1  N 0 1 N N N 31.813 -24.114 24.328 5.729  1.781  0.730  A2G 1 N2   polymer     1 1 N N N 4  
PRD_002573 C3  C3  C 0 1 N N R 29.568 -24.857 23.686 3.522  1.832  1.786  A2G 1 C3   polymer     1 1 N N N 5  
PRD_002573 O2  O2  O 0 1 N N N 28.951 -24.263 24.823 3.900  2.907  2.647  A2G 1 O3   polymer     1 1 N N N 6  
PRD_002573 C4  C4  C 0 1 N N R 28.575 -24.896 22.533 2.021  1.915  1.490  A2G 1 C4   polymer     1 1 N N N 7  
PRD_002573 O3  O3  O 0 1 N N N 28.025 -23.600 22.314 1.717  3.188  0.918  A2G 1 O4   polymer     1 1 N N N 8  
PRD_002573 C5  C5  C 0 1 N N R 29.274 -25.375 21.265 1.640  0.807  0.505  A2G 1 C5   polymer     1 1 N N N 9  
PRD_002573 C6  C6  C 0 1 N N N 28.382 -25.393 20.052 0.154  0.920  0.159  A2G 1 C6   polymer     1 1 N N N 10 
PRD_002573 O4  O4  O 0 1 N N N 28.899 -26.393 19.176 -0.227 -0.180 -0.669 A2G 1 O6   polymer     1 1 N N N 11 
PRD_002573 C7  C7  C 0 1 N N N 32.387 -23.040 24.876 6.630  2.308  -0.124 A2G 1 C7   polymer     1 1 N N N 12 
PRD_002573 O5  O5  O 0 1 N N N 32.067 -21.897 24.559 6.254  2.908  -1.109 A2G 1 O7   polymer     1 1 N N N 13 
PRD_002573 C8  C8  C 0 1 N N N 33.436 -23.314 25.916 8.105  2.151  0.145  A2G 1 C8   polymer     1 1 N N N 14 
PRD_002573 C9  C9  C 0 1 N N N 26.939 -26.732 17.879 -1.925 -1.468 -1.769 SIA 2 C1   polymer     1 1 N N N 15 
PRD_002573 C10 C10 C 0 1 N N R 28.433 -26.350 17.856 -1.627 -0.237 -0.952 SIA 2 C2   polymer     1 1 N N N 16 
PRD_002573 C11 C11 C 0 1 N N N 29.302 -27.363 17.125 -2.040 1.010  -1.738 SIA 2 C3   polymer     1 1 N N N 17 
PRD_002573 C12 C12 C 0 1 N N S 29.095 -27.273 15.614 -3.551 0.971  -1.985 SIA 2 C4   polymer     1 1 N N N 18 
PRD_002573 C13 C13 C 0 1 N N R 29.360 -25.837 15.163 -4.275 0.866  -0.639 SIA 2 C5   polymer     1 1 N N N 19 
PRD_002573 C14 C14 C 0 1 N N R 28.401 -24.905 15.901 -3.775 -0.375 0.105  SIA 2 C6   polymer     1 1 N N N 20 
PRD_002573 C15 C15 C 0 1 N N R 28.571 -23.423 15.568 -4.449 -0.454 1.476  SIA 2 C7   polymer     1 1 N N N 21 
PRD_002573 C16 C16 C 0 1 N N R 27.725 -22.479 16.427 -3.859 -1.623 2.268  SIA 2 C8   polymer     1 1 N N N 22 
PRD_002573 C17 C17 C 0 1 N N N 27.960 -21.024 16.048 -4.533 -1.702 3.639  SIA 2 C9   polymer     1 1 N N N 23 
PRD_002573 C18 C18 C 0 1 N N N 30.029 -24.967 12.962 -6.463 1.864  -1.033 SIA 2 C10  polymer     1 1 N N N 24 
PRD_002573 C19 C19 C 0 1 N N N 29.761 -24.994 11.486 -7.947 1.748  -1.267 SIA 2 C11  polymer     1 1 N N N 25 
PRD_002573 N2  N2  N 0 1 N N N 29.220 -25.722 13.720 -5.718 0.753  -0.866 SIA 2 N5   polymer     1 1 N N N 26 
PRD_002573 O6  O6  O 0 1 N N N 26.661 -27.939 17.943 -1.043 -2.255 -2.019 SIA 2 O1A  polymer     1 1 N N N 27 
PRD_002573 O7  O7  O 0 1 N N N 26.136 -25.777 17.855 -3.170 -1.690 -2.218 SIA 2 O1B  polymer     1 1 N N N 28 
PRD_002573 O8  O8  O 0 1 N N N 29.966 -28.177 14.932 -3.957 2.166  -2.654 SIA 2 O4   polymer     1 1 N N N 29 
PRD_002573 O9  O9  O 0 1 N N N 28.581 -25.051 17.320 -2.359 -0.290 0.274  SIA 2 O6   polymer     1 1 N N N 30 
PRD_002573 O10 O10 O 0 1 N N N 29.943 -23.061 15.703 -4.225 0.765  2.188  SIA 2 O7   polymer     1 1 N N N 31 
PRD_002573 O11 O11 O 0 1 N N N 26.337 -22.781 16.279 -4.083 -2.842 1.556  SIA 2 O8   polymer     1 1 N N N 32 
PRD_002573 O12 O12 O 0 1 N N N 27.197 -20.136 16.853 -3.903 -2.718 4.422  SIA 2 O9   polymer     1 1 N N N 33 
PRD_002573 O13 O13 O 0 1 N N N 30.912 -24.266 13.449 -5.938 2.957  -0.995 SIA 2 O10  polymer     1 1 N N N 34 
PRD_002573 N3  N3  N 0 1 N N N 33.696 -28.143 22.313 5.702  -2.869 0.264  SER 3 N    non-polymer 2 2 Y Y N 35 
PRD_002573 C20 C20 C 0 1 N N S 32.984 -27.721 21.076 4.272  -2.854 -0.073 SER 3 CA   non-polymer 2 2 Y N N 36 
PRD_002573 C21 C21 C 0 1 N N N 33.786 -28.166 19.847 3.955  -4.022 -0.972 SER 3 C    non-polymer 2 2 Y N Y 37 
PRD_002573 O14 O14 O 0 1 N N N 33.137 -28.687 18.908 4.840  -4.567 -1.588 SER 3 O    non-polymer 2 2 Y N Y 38 
PRD_002573 C22 C22 C 0 1 N N N 32.752 -26.226 21.090 3.931  -1.548 -0.793 SER 3 CB   non-polymer 2 2 N N N 39 
PRD_002573 O15 O15 O 0 1 N N N 31.864 -25.801 22.127 4.121  -0.449 0.099  SER 3 OG   non-polymer 2 2 N N N 40 
PRD_002573 O16 O16 O 0 1 N Y N 35.021 -27.984 19.869 2.690  -4.455 -1.089 SER 3 OXT  non-polymer 2 2 Y N Y 41 
PRD_002573 H1  H1  H 0 1 N N N 32.180 -23.827 21.682 4.345  0.920  -1.433 A2G 1 H1   polymer     1 1 N N N 42 
PRD_002573 H2  H2  H 0 1 N N N 30.478 -22.983 23.181 4.110  2.906  0.011  A2G 1 H2   polymer     1 1 N N N 43 
PRD_002573 H3  H3  H 0 1 N N N 32.100 -25.019 24.642 6.030  1.302  1.517  A2G 1 HN2  polymer     1 1 N N N 44 
PRD_002573 H4  H4  H 0 1 N N N 29.889 -25.883 23.917 3.746  0.880  2.267  A2G 1 H3   polymer     1 1 N N N 45 
PRD_002573 H5  H5  H 0 1 N Y N 28.188 -24.771 25.072 3.447  2.905  3.501  A2G 1 HO3  polymer     1 1 N N N 46 
PRD_002573 H6  H6  H 0 1 N N N 27.774 -25.607 22.782 1.460  1.789  2.417  A2G 1 H4   polymer     1 1 N N N 47 
PRD_002573 H7  H7  H 0 1 N Y N 27.407 -23.635 21.593 0.781  3.311  0.705  A2G 1 HO4  polymer     1 1 N N N 48 
PRD_002573 H8  H8  H 0 1 N N N 29.647 -26.395 21.440 1.835  -0.165 0.958  A2G 1 H5   polymer     1 1 N N N 49 
PRD_002573 H9  H9  H 0 1 N N N 27.351 -25.641 20.344 -0.435 0.906  1.076  A2G 1 H61  polymer     1 1 N N N 50 
PRD_002573 H10 H10 H 0 1 N N N 33.827 -22.361 26.303 8.248  1.587  1.067  A2G 1 H81  polymer     1 1 N N N 51 
PRD_002573 H11 H11 H 0 1 N N N 32.992 -23.891 26.741 8.570  1.616  -0.683 A2G 1 H82  polymer     1 1 N N N 52 
PRD_002573 H12 H12 H 0 1 N N N 34.257 -23.891 25.465 8.563  3.135  0.245  A2G 1 H83  polymer     1 1 N N N 53 
PRD_002573 H13 H13 H 0 1 N N N 28.397 -24.411 19.556 -0.024 1.855  -0.374 A2G 1 H62  polymer     1 1 N N N 54 
PRD_002573 H14 H14 H 0 1 N N N 30.359 -27.163 17.356 -1.787 1.902  -1.165 SIA 2 H32  polymer     1 1 N N N 55 
PRD_002573 H15 H15 H 0 1 N N N 29.038 -28.375 17.465 -1.515 1.029  -2.693 SIA 2 H31  polymer     1 1 N N N 56 
PRD_002573 H16 H16 H 0 1 N N N 28.047 -27.522 15.389 -3.798 0.105  -2.600 SIA 2 H4   polymer     1 1 N N N 57 
PRD_002573 H17 H17 H 0 1 N N N 30.388 -25.570 15.449 -4.067 1.755  -0.044 SIA 2 H5   polymer     1 1 N N N 58 
PRD_002573 H18 H18 H 0 1 N N N 27.374 -25.196 15.636 -4.019 -1.268 -0.472 SIA 2 H6   polymer     1 1 N N N 59 
PRD_002573 H19 H19 H 0 1 N N N 28.266 -23.281 14.521 -5.521 -0.608 1.346  SIA 2 H7   polymer     1 1 N N N 60 
PRD_002573 H20 H20 H 0 1 N N N 28.021 -22.614 17.478 -2.788 -1.469 2.398  SIA 2 H8   polymer     1 1 N N N 61 
PRD_002573 H21 H21 H 0 1 N N N 29.027 -20.791 16.176 -4.439 -0.742 4.146  SIA 2 H92  polymer     1 1 N N N 62 
PRD_002573 H22 H22 H 0 1 N N N 27.677 -20.881 14.995 -5.588 -1.943 3.512  SIA 2 H91  polymer     1 1 N N N 63 
PRD_002573 H23 H23 H 0 0 N N N 30.458 -24.315 10.974 -8.468 1.762  -0.309 SIA 2 H111 polymer     1 1 N N N 64 
PRD_002573 H24 H24 H 0 0 N N N 29.901 -26.017 11.107 -8.285 2.585  -1.877 SIA 2 H113 polymer     1 1 N N N 65 
PRD_002573 H25 H25 H 0 0 N N N 28.727 -24.670 11.295 -8.161 0.812  -1.782 SIA 2 H112 polymer     1 1 N N N 66 
PRD_002573 H26 H26 H 0 1 N N N 28.485 -26.230 13.271 -6.137 -0.121 -0.896 SIA 2 HN5  polymer     1 1 N N N 67 
PRD_002573 H27 H27 H 0 0 N N N 25.247 -26.109 17.894 -3.313 -2.493 -2.738 SIA 2 HO1B polymer     1 1 N N N 68 
PRD_002573 H28 H28 H 0 1 N Y N 29.824 -28.108 13.995 -3.532 2.300  -3.512 SIA 2 HO4  polymer     1 1 N N N 69 
PRD_002573 H29 H29 H 0 1 N Y N 30.438 -23.415 14.973 -3.292 0.965  2.340  SIA 2 HO7  polymer     1 1 N N N 70 
PRD_002573 H30 H30 H 0 1 N Y N 25.825 -22.189 16.817 -5.016 -3.043 1.404  SIA 2 HO8  polymer     1 1 N N N 71 
PRD_002573 H31 H31 H 0 1 N Y N 27.369 -19.240 16.588 -4.280 -2.823 5.306  SIA 2 HO9  polymer     1 1 N N N 72 
PRD_002573 H32 H32 H 0 1 N N N 33.173 -27.853 23.115 5.939  -3.692 0.797  SER 3 H    non-polymer 2 2 Y Y N 73 
PRD_002573 H33 H33 H 0 1 N Y N 33.791 -29.138 22.320 6.269  -2.800 -0.568 SER 3 H2   non-polymer 2 2 Y Y N 74 
PRD_002573 H34 H34 H 0 1 N N N 32.006 -28.223 21.045 3.683  -2.930 0.841  SER 3 HA   non-polymer 2 2 Y N N 75 
PRD_002573 H35 H35 H 0 1 N N N 33.720 -25.724 21.232 4.582  -1.430 -1.659 SER 3 HB2  non-polymer 2 2 N N N 76 
PRD_002573 H36 H36 H 0 1 N N N 32.324 -25.930 20.121 2.892  -1.575 -1.121 SER 3 HB3  non-polymer 2 2 N N N 77 
PRD_002573 H37 H37 H 0 1 N Y N 35.403 -28.302 19.059 2.536  -5.207 -1.677 SER 3 HXT  non-polymer 2 2 Y N Y 78 
# 
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_002573 O1  C5  SING N N 1  
PRD_002573 C1  O1  SING N N 2  
PRD_002573 C1  C2  SING N N 3  
PRD_002573 C1  H1  SING N N 4  
PRD_002573 C2  C3  SING N N 5  
PRD_002573 C2  H2  SING N N 6  
PRD_002573 N1  C2  SING N N 7  
PRD_002573 N1  H3  SING N N 8  
PRD_002573 C3  C4  SING N N 9  
PRD_002573 C3  O2  SING N N 10 
PRD_002573 C3  H4  SING N N 11 
PRD_002573 O2  H5  SING N N 12 
PRD_002573 C4  O3  SING N N 13 
PRD_002573 C4  H6  SING N N 14 
PRD_002573 O3  H7  SING N N 15 
PRD_002573 C5  C4  SING N N 16 
PRD_002573 C5  C6  SING N N 17 
PRD_002573 C5  H8  SING N N 18 
PRD_002573 C6  O4  SING N N 19 
PRD_002573 C6  H9  SING N N 20 
PRD_002573 C7  N1  SING N N 21 
PRD_002573 O5  C7  DOUB N N 22 
PRD_002573 C8  C7  SING N N 23 
PRD_002573 C8  H10 SING N N 24 
PRD_002573 C8  H11 SING N N 25 
PRD_002573 C8  H12 SING N N 26 
PRD_002573 C6  H13 SING N N 27 
PRD_002573 C9  C10 SING N N 28 
PRD_002573 C9  O6  DOUB N N 29 
PRD_002573 C9  O7  SING N N 30 
PRD_002573 C10 C11 SING N N 31 
PRD_002573 C10 O9  SING N N 32 
PRD_002573 C11 C12 SING N N 33 
PRD_002573 C11 H14 SING N N 34 
PRD_002573 C11 H15 SING N N 35 
PRD_002573 C12 C13 SING N N 36 
PRD_002573 C12 O8  SING N N 37 
PRD_002573 C12 H16 SING N N 38 
PRD_002573 C13 C14 SING N N 39 
PRD_002573 C13 N2  SING N N 40 
PRD_002573 C13 H17 SING N N 41 
PRD_002573 C14 C15 SING N N 42 
PRD_002573 C14 O9  SING N N 43 
PRD_002573 C14 H18 SING N N 44 
PRD_002573 C15 C16 SING N N 45 
PRD_002573 C15 O10 SING N N 46 
PRD_002573 C15 H19 SING N N 47 
PRD_002573 C16 C17 SING N N 48 
PRD_002573 C16 O11 SING N N 49 
PRD_002573 C16 H20 SING N N 50 
PRD_002573 C17 O12 SING N N 51 
PRD_002573 C17 H21 SING N N 52 
PRD_002573 C17 H22 SING N N 53 
PRD_002573 C18 C19 SING N N 54 
PRD_002573 C18 N2  SING N N 55 
PRD_002573 C18 O13 DOUB N N 56 
PRD_002573 C19 H23 SING N N 57 
PRD_002573 C19 H24 SING N N 58 
PRD_002573 C19 H25 SING N N 59 
PRD_002573 N2  H26 SING N N 60 
PRD_002573 O7  H27 SING N N 61 
PRD_002573 O8  H28 SING N N 62 
PRD_002573 O10 H29 SING N N 63 
PRD_002573 O11 H30 SING N N 64 
PRD_002573 O12 H31 SING N N 65 
PRD_002573 N3  C20 SING N N 66 
PRD_002573 N3  H32 SING N N 67 
PRD_002573 N3  H33 SING N N 68 
PRD_002573 C20 C21 SING N N 69 
PRD_002573 C20 C22 SING N N 70 
PRD_002573 C20 H34 SING N N 71 
PRD_002573 C21 O14 DOUB N N 72 
PRD_002573 C21 O16 SING N N 73 
PRD_002573 C22 O15 SING N N 74 
PRD_002573 C22 H35 SING N N 75 
PRD_002573 C22 H36 SING N N 76 
PRD_002573 O16 H37 SING N N 77 
PRD_002573 O4  C10 SING N N 78 
PRD_002573 C1  O15 SING N N 79 
# 
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_002573 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@H](OC[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O"  
PRD_002573 SMILES           CACTVS               3.385 "CC(=O)N[CH]1[CH](O)C[C](OC[CH]2O[CH](OC[CH](N)C(O)=O)[CH](NC(C)=O)[CH](O)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O"                  
PRD_002573 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2C([C@@H]([C@H]([C@H](O2)OC[C@@H](C(=O)O)N)NC(=O)C)O)O)O" 
PRD_002573 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OCC(C(=O)O)N)NC(=O)C)O)O)O"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002573 
_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},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propoxy]-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" 
# 
