data_PRDCC_002584
# 
_chem_comp.id                                    PRD_002584 
_chem_comp.name                                  "Lacto-N-biose I" 
_chem_comp.formula                               "C14 H25 N O11" 
_chem_comp.formula_weight                        383.348 
_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_002584 C1  C1  C 0 1 N N S 20.029 28.503 61.578 3.434  0.076  -0.257 NDG 1 C1  polymer 1 1 N N N 1  
PRD_002584 C2  C2  C 0 1 N N R 18.989 29.556 61.829 2.278  -0.791 0.248  NDG 1 C2  polymer 1 1 N N N 2  
PRD_002584 C3  C3  C 0 1 N N R 17.843 29.434 60.949 0.953  -0.069 -0.017 NDG 1 C3  polymer 1 1 N N N 3  
PRD_002584 C4  C4  C 0 1 N N S 18.219 29.377 59.516 0.989  1.304  0.661  NDG 1 C4  polymer 1 1 N N N 4  
PRD_002584 C5  C5  C 0 1 N N R 19.217 28.211 59.225 2.194  2.091  0.140  NDG 1 C5  polymer 1 1 N N N 5  
PRD_002584 C6  C6  C 0 1 N N N 19.645 28.232 57.870 2.272  3.441  0.857  NDG 1 C6  polymer 1 1 N N N 6  
PRD_002584 C7  C7  C 0 1 N N N 18.678 30.538 64.229 3.063  -3.083 -0.015 NDG 1 C7  polymer 1 1 N N N 7  
PRD_002584 C8  C8  C 0 1 N N N 18.184 30.394 65.676 3.070  -4.403 -0.741 NDG 1 C8  polymer 1 1 N N N 8  
PRD_002584 O1  O1  O 0 1 N N N 20.410 28.406 60.161 3.390  1.349  0.391  NDG 1 O5  polymer 1 1 N N N 9  
PRD_002584 O2  O2  O 0 1 N N N 16.943 30.611 61.167 -0.126 -0.838 0.517  NDG 1 O3  polymer 1 1 N N N 10 
PRD_002584 O3  O3  O 0 1 N N N 17.044 29.184 58.737 -0.213 2.017  0.360  NDG 1 O4  polymer 1 1 N N N 11 
PRD_002584 O4  O4  O 0 1 N N N 20.109 29.520 57.551 3.325  4.222  0.290  NDG 1 O6  polymer 1 1 N N N 12 
PRD_002584 O5  O5  O 0 1 N N N 19.201 31.542 63.880 3.758  -2.927 0.966  NDG 1 O7  polymer 1 1 N N N 13 
PRD_002584 N1  N1  N 0 1 N N N 18.502 29.428 63.281 2.285  -2.075 -0.457 NDG 1 N2  polymer 1 1 N N N 14 
PRD_002584 O6  O6  O 0 1 N Y N 19.534 27.273 61.994 3.313  0.256  -1.669 NDG 1 O1  polymer 1 1 N N N 15 
PRD_002584 C9  C9  C 0 1 N N R 15.681 30.173 61.580 -1.357 -0.683 -0.192 GAL 2 C1  polymer 1 1 N N N 16 
PRD_002584 C10 C10 C 0 1 N N R 14.926 31.334 62.155 -2.403 -1.640 0.385  GAL 2 C2  polymer 1 1 N N N 17 
PRD_002584 C11 C11 C 0 1 N N S 13.577 30.957 62.547 -3.735 -1.426 -0.340 GAL 2 C3  polymer 1 1 N N N 18 
PRD_002584 C12 C12 C 0 1 N N R 12.816 30.382 61.418 -4.150 0.042  -0.199 GAL 2 C4  polymer 1 1 N N N 19 
PRD_002584 C13 C13 C 0 1 N N R 13.548 29.152 60.781 -3.036 0.934  -0.754 GAL 2 C5  polymer 1 1 N N N 20 
PRD_002584 C14 C14 C 0 1 N N N 12.880 28.734 59.614 -3.417 2.404  -0.563 GAL 2 C6  polymer 1 1 N N N 21 
PRD_002584 O7  O7  O 0 1 N N N 15.654 31.841 63.331 -1.970 -2.989 0.200  GAL 2 O2  polymer 1 1 N N N 22 
PRD_002584 O8  O8  O 0 1 N N N 12.866 32.155 63.046 -4.736 -2.263 0.242  GAL 2 O3  polymer 1 1 N N N 23 
PRD_002584 O9  O9  O 0 1 N N N 12.635 31.392 60.426 -4.364 0.348  1.180  GAL 2 O4  polymer 1 1 N N N 24 
PRD_002584 O10 O10 O 0 1 N N N 14.981 29.584 60.435 -1.819 0.663  -0.058 GAL 2 O5  polymer 1 1 N N N 25 
PRD_002584 O11 O11 O 0 1 N N N 11.755 27.995 59.988 -2.434 3.235  -1.184 GAL 2 O6  polymer 1 1 N N N 26 
PRD_002584 H1  H1  H 0 1 N N N 20.924 28.759 62.164 4.381  -0.414 -0.032 NDG 1 H1  polymer 1 1 N N N 27 
PRD_002584 H2  H2  H 0 1 N N N 19.448 30.547 61.702 2.391  -0.962 1.319  NDG 1 H2  polymer 1 1 N N N 28 
PRD_002584 H3  H3  H 0 1 N N N 17.288 28.519 61.204 0.816  0.059  -1.091 NDG 1 H3  polymer 1 1 N N N 29 
PRD_002584 H4  H4  H 0 1 N N N 18.706 30.322 59.234 1.077  1.176  1.740  NDG 1 H4  polymer 1 1 N N N 30 
PRD_002584 H5  H5  H 0 1 N N N 18.725 27.256 59.462 2.086  2.255  -0.932 NDG 1 H5  polymer 1 1 N N N 31 
PRD_002584 H6  H6  H 0 1 N N N 20.456 27.503 57.729 1.325  3.968  0.741  NDG 1 H61 polymer 1 1 N N N 32 
PRD_002584 H7  H7  H 0 1 N N N 18.800 27.973 57.215 2.469  3.279  1.917  NDG 1 H62 polymer 1 1 N N N 33 
PRD_002584 H8  H8  H 0 1 N N N 18.401 31.317 66.233 3.754  -5.089 -0.242 NDG 1 H81 polymer 1 1 N N N 34 
PRD_002584 H9  H9  H 0 1 N N N 17.099 30.212 65.677 2.065  -4.826 -0.738 NDG 1 H82 polymer 1 1 N N N 35 
PRD_002584 H10 H10 H 0 1 N N N 18.697 29.547 66.156 3.396  -4.251 -1.770 NDG 1 H83 polymer 1 1 N N N 36 
PRD_002584 H11 H11 H 0 1 N Y N 17.277 29.146 57.817 -0.258 2.897  0.758  NDG 1 HO4 polymer 1 1 N N N 37 
PRD_002584 H12 H12 H 0 1 N Y N 20.396 29.538 56.645 3.432  5.092  0.697  NDG 1 HO6 polymer 1 1 N N N 38 
PRD_002584 H13 H13 H 0 1 N N N 18.061 28.582 63.583 1.729  -2.200 -1.243 NDG 1 HN2 polymer 1 1 N N N 39 
PRD_002584 H14 H14 H 0 1 N Y N 20.186 26.600 61.838 4.013  0.797  -2.058 NDG 1 HO1 polymer 1 1 N N N 40 
PRD_002584 H15 H15 H 0 1 N N N 15.789 29.408 62.362 -1.199 -0.910 -1.247 GAL 2 H1  polymer 1 1 N N N 41 
PRD_002584 H16 H16 H 0 1 N N N 14.874 32.130 61.397 -2.531 -1.441 1.449  GAL 2 H2  polymer 1 1 N N N 42 
PRD_002584 H17 H17 H 0 1 N N N 13.630 30.214 63.355 -3.620 -1.673 -1.395 GAL 2 H3  polymer 1 1 N N N 43 
PRD_002584 H18 H18 H 0 1 N N N 11.836 30.040 61.783 -5.069 0.216  -0.759 GAL 2 H4  polymer 1 1 N N N 44 
PRD_002584 H19 H19 H 0 1 N N N 13.586 28.341 61.523 -2.901 0.729  -1.816 GAL 2 H5  polymer 1 1 N N N 45 
PRD_002584 H20 H20 H 0 1 N N N 12.569 29.612 59.029 -4.390 2.589  -1.018 GAL 2 H61 polymer 1 1 N N N 46 
PRD_002584 H21 H21 H 0 1 N N N 13.550 28.107 59.008 -3.465 2.631  0.502  GAL 2 H62 polymer 1 1 N N N 47 
PRD_002584 H22 H22 H 0 1 N Y N 15.183 32.578 63.702 -1.128 -3.194 0.629  GAL 2 HO2 polymer 1 1 N N N 48 
PRD_002584 H23 H23 H 0 1 N Y N 11.983 31.916 63.303 -4.535 -3.208 0.195  GAL 2 HO3 polymer 1 1 N N N 49 
PRD_002584 H24 H24 H 0 1 N Y N 12.147 31.034 59.694 -5.055 -0.184 1.598  GAL 2 HO4 polymer 1 1 N N N 50 
PRD_002584 H25 H25 H 0 1 N Y N 11.293 27.706 59.210 -2.612 4.182  -1.102 GAL 2 HO6 polymer 1 1 N N N 51 
# 
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_002584 C1  C2  SING N N 1  
PRD_002584 C1  O1  SING N N 2  
PRD_002584 C1  O6  SING N N 3  
PRD_002584 C1  H1  SING N N 4  
PRD_002584 C2  C3  SING N N 5  
PRD_002584 C2  N1  SING N N 6  
PRD_002584 C2  H2  SING N N 7  
PRD_002584 C3  C4  SING N N 8  
PRD_002584 C3  O2  SING N N 9  
PRD_002584 C3  H3  SING N N 10 
PRD_002584 C4  C5  SING N N 11 
PRD_002584 C4  O3  SING N N 12 
PRD_002584 C4  H4  SING N N 13 
PRD_002584 C5  C6  SING N N 14 
PRD_002584 C5  O1  SING N N 15 
PRD_002584 C5  H5  SING N N 16 
PRD_002584 C6  O4  SING N N 17 
PRD_002584 C6  H6  SING N N 18 
PRD_002584 C6  H7  SING N N 19 
PRD_002584 C7  C8  SING N N 20 
PRD_002584 C7  O5  DOUB N N 21 
PRD_002584 C7  N1  SING N N 22 
PRD_002584 C8  H8  SING N N 23 
PRD_002584 C8  H9  SING N N 24 
PRD_002584 C8  H10 SING N N 25 
PRD_002584 O3  H11 SING N N 26 
PRD_002584 O4  H12 SING N N 27 
PRD_002584 N1  H13 SING N N 28 
PRD_002584 O6  H14 SING N N 29 
PRD_002584 C9  C10 SING N N 30 
PRD_002584 C9  O10 SING N N 31 
PRD_002584 C9  H15 SING N N 32 
PRD_002584 C10 C11 SING N N 33 
PRD_002584 C10 O7  SING N N 34 
PRD_002584 C10 H16 SING N N 35 
PRD_002584 C11 C12 SING N N 36 
PRD_002584 C11 O8  SING N N 37 
PRD_002584 C11 H17 SING N N 38 
PRD_002584 C12 C13 SING N N 39 
PRD_002584 C12 O9  SING N N 40 
PRD_002584 C12 H18 SING N N 41 
PRD_002584 C13 C14 SING N N 42 
PRD_002584 C13 O10 SING N N 43 
PRD_002584 C13 H19 SING N N 44 
PRD_002584 C14 O11 SING N N 45 
PRD_002584 C14 H20 SING N N 46 
PRD_002584 C14 H21 SING N N 47 
PRD_002584 O7  H22 SING N N 48 
PRD_002584 O8  H23 SING N N 49 
PRD_002584 O9  H24 SING N N 50 
PRD_002584 O11 H25 SING N N 51 
PRD_002584 O2  C9  SING N N 52 
# 
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_002584 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O"    
PRD_002584 SMILES           CACTVS               3.385 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O"                  
PRD_002584 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O" 
PRD_002584 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O"                                              
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002584 
_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        "~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,5-bis(oxidanyl)oxan-3-yl]ethanamide" 
# 
