data_SLT
# 
_chem_comp.id                                    SLT 
_chem_comp.name                                  5-(ACETYLAMINO)-3,5-DIDEOXYNON-2-ULOPYRANONOSYL-(2->3)-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)HEXOPYRANOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H39 N O19" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "LACTOSE SIALIC ACID; ALPHA(2,3) SIALYL LACTOSE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-01-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        633.551 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SLT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1S0I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
SLT O17  O17  O 0 1 N N N 9.926  -20.786 -6.179  1.354  -1.688 -6.912 O17  SLT 1  
SLT C17  C17  C 0 1 N N N 10.705 -19.928 -5.747  1.387  -0.476 -6.886 C17  SLT 2  
SLT C18  C18  C 0 1 N N N 11.981 -20.371 -5.091  1.993  0.285  -8.037 C18  SLT 3  
SLT N12  N12  N 0 1 N N N 10.510 -18.617 -5.814  0.880  0.189  -5.829 N12  SLT 4  
SLT C12  C12  C 0 1 N N R 9.423  -18.023 -6.596  0.291  -0.551 -4.711 C12  SLT 5  
SLT C13  C13  C 0 1 N N R 8.222  -17.656 -5.711  0.474  0.244  -3.417 C13  SLT 6  
SLT O13  O13  O 0 1 N N N 7.152  -17.081 -6.447  -0.076 -0.482 -2.321 O13  SLT 7  
SLT C14  C14  C 0 1 N N R 7.652  -18.843 -4.929  1.965  0.483  -3.171 C14  SLT 8  
SLT O14  O14  O 0 1 N N N 7.324  -19.924 -5.803  2.639  -0.772 -3.077 O14  SLT 9  
SLT C15  C15  C 0 1 N N R 6.423  -18.459 -4.139  2.148  1.259  -1.865 C15  SLT 10 
SLT O15  O15  O 0 1 N N N 6.756  -17.410 -3.220  1.415  2.484  -1.932 O15  SLT 11 
SLT C16  C16  C 0 1 N N N 5.882  -19.705 -3.428  3.633  1.564  -1.658 C16  SLT 12 
SLT O16  O16  O 0 1 N N N 6.845  -20.216 -2.481  3.805  2.289  -0.438 O16  SLT 13 
SLT C11  C11  C 0 1 N N S 9.888  -16.757 -7.305  -1.205 -0.758 -4.965 C11  SLT 14 
SLT O11  O11  O 0 1 N N N 10.889 -17.153 -8.235  -1.386 -1.625 -6.087 O11  SLT 15 
SLT C10  C10  C 0 1 N N N 8.725  -16.115 -8.070  -1.832 -1.389 -3.717 C10  SLT 16 
SLT C9   C9   C 0 1 N N S 7.343  -16.692 -7.778  -1.491 -0.529 -2.498 C9   SLT 17 
SLT C19  C19  C 0 1 N N N 6.326  -15.597 -8.057  -2.014 0.868  -2.710 C19  SLT 18 
SLT O20  O20  O 0 1 N N N 5.421  -15.317 -7.252  -3.180 1.058  -3.347 O20  SLT 19 
SLT O19  O19  O 0 1 N N N 6.381  -15.028 -9.169  -1.385 1.816  -2.305 O19  SLT 20 
SLT O9   O9   O 0 1 N N N 7.065  -17.794 -8.654  -2.098 -1.092 -1.334 O9   SLT 21 
SLT C3   C3   C 0 1 N N S 5.730  -18.073 -9.066  -1.662 -0.309 -0.221 C3   SLT 22 
SLT C4   C4   C 0 1 N N S 5.621  -17.820 -10.568 -2.865 0.404  0.406  C4   SLT 23 
SLT C5   C5   C 0 1 N N R 4.235  -18.208 -11.098 -2.413 1.106  1.689  C5   SLT 24 
SLT O5   O5   O 0 1 N N N 3.955  -19.535 -10.750 -1.922 0.143  2.619  O5   SLT 25 
SLT C6   C6   C 0 1 N N N 4.148  -18.025 -12.614 -3.600 1.849  2.307  C6   SLT 26 
SLT O6   O6   O 0 1 N N N 2.776  -18.227 -12.947 -3.180 2.505  3.505  O6   SLT 27 
SLT O4   O4   O 0 1 N N N 6.631  -18.590 -11.216 -3.881 -0.551 0.714  O4   SLT 28 
SLT C2   C2   C 0 1 N N R 5.280  -19.498 -8.757  -1.024 -1.221 0.832  C2   SLT 29 
SLT O2   O2   O 0 1 N N N 5.142  -19.659 -7.346  0.185  -1.783 0.319  O2   SLT 30 
SLT C1   C1   C 0 1 N N S 3.908  -19.754 -9.356  -0.716 -0.397 2.084  C1   SLT 31 
SLT O1   O1   O 0 1 N N N 3.577  -21.109 -9.144  -0.096 -1.235 3.062  O1   SLT 32 
SLT C4A  C4A  C 0 1 N N S 2.197  -21.427 -9.105  0.356  -0.378 4.112  C4A  SLT 33 
SLT C5A  C5A  C 0 1 N N R 2.128  -22.561 -8.098  1.879  -0.473 4.229  C5A  SLT 34 
SLT O5A  O5A  O 0 1 N N N 0.801  -23.053 -8.041  2.340  0.397  5.260  O5A  SLT 35 
SLT C6A  C6A  C 0 1 N N N 2.394  -22.078 -6.669  2.519  -0.070 2.899  C6A  SLT 36 
SLT O6A  O6A  O 0 1 N N N 3.787  -21.910 -6.389  3.941  -0.167 3.005  O6A  SLT 37 
SLT C3A  C3A  C 0 1 N N R 1.730  -21.898 -10.484 -0.275 -0.814 5.438  C3A  SLT 38 
SLT O3A  O3A  O 0 1 N N N 1.632  -20.789 -11.377 -1.686 -0.588 5.394  O3A  SLT 39 
SLT C2A  C2A  C 0 1 N N R 0.357  -22.504 -10.308 0.344  0.010  6.572  C2A  SLT 40 
SLT O2A  O2A  O 0 1 N N N -0.028 -23.041 -11.582 -0.121 -0.479 7.831  O2A  SLT 41 
SLT C1A  C1A  C 0 1 N N S 0.365  -23.613 -9.268  1.868  -0.115 6.504  C1A  SLT 42 
SLT O1A  O1A  O 0 1 N N N 1.278  -24.608 -9.637  2.236  -1.491 6.620  O1A  SLT 43 
SLT H181 1H18 H 0 0 N N N 12.683 -19.597 -4.701  2.346  -0.417 -8.792 H181 SLT 44 
SLT H182 2H18 H 0 0 N N N 11.734 -21.080 -4.266  1.240  0.941  -8.474 H182 SLT 45 
SLT H183 3H18 H 0 0 N N N 12.533 -21.037 -5.793  2.830  0.882  -7.676 H183 SLT 46 
SLT H11  H11  H 0 1 N N N 11.184 -18.075 -5.273  0.906  1.158  -5.809 H11  SLT 47 
SLT H12  H12  H 0 1 N N N 9.115  -18.792 -7.342  0.782  -1.519 -4.616 H12  SLT 48 
SLT H13  H13  H 0 1 N N N 8.642  -16.910 -4.996  -0.036 1.203  -3.509 H13  SLT 49 
SLT H14  H14  H 0 1 N N N 8.447  -19.166 -4.217  2.382  1.059  -3.997 H14  SLT 50 
SLT H9   H9   H 0 1 N N N 6.970  -20.660 -5.317  2.241  -1.249 -2.336 H9   SLT 51 
SLT H15  H15  H 0 1 N N N 5.622  -18.071 -4.811  1.781  0.660  -1.032 H15  SLT 52 
SLT H10  H10  H 0 1 N N N 5.983  -17.168 -2.723  1.771  2.982  -2.680 H10  SLT 53 
SLT H161 1H16 H 0 0 N N N 4.895  -19.509 -2.947  4.001  2.163  -2.491 H161 SLT 54 
SLT H162 2H16 H 0 0 N N N 5.563  -20.488 -4.154  4.192  0.630  -1.607 H162 SLT 55 
SLT H16  H16  H 0 1 N N N 6.509  -20.988 -2.040  4.752  2.461  -0.346 H16  SLT 56 
SLT H17  H17  H 0 1 N N N 10.274 -16.015 -6.567  -1.679 0.202  -5.166 H17  SLT 57 
SLT H18  H18  H 0 1 N N N 11.178 -16.363 -8.677  -2.339 -1.728 -6.211 H18  SLT 58 
SLT H101 1H10 H 0 0 N N N 8.720  -15.012 -7.901  -2.914 -1.439 -3.837 H101 SLT 59 
SLT H102 2H10 H 0 0 N N N 8.926  -16.147 -9.166  -1.433 -2.394 -3.577 H102 SLT 60 
SLT H20  H20  H 0 1 N N N 4.785  -14.632 -7.426  -3.516 1.955  -3.483 H20  SLT 61 
SLT H3   H3   H 0 1 N N N 5.057  -17.398 -8.486  -0.933 0.428  -0.556 H3   SLT 62 
SLT H4   H4   H 0 1 N N N 5.761  -16.733 -10.776 -3.257 1.142  -0.293 H4   SLT 63 
SLT H5   H5   H 0 1 N N N 3.477  -17.534 -10.633 -1.623 1.819  1.453  H5   SLT 64 
SLT H61  1H6  H 0 1 N N N 4.556  -17.050 -12.971 -4.392 1.138  2.540  H61  SLT 65 
SLT H62  2H6  H 0 1 N N N 4.847  -18.679 -13.184 -3.973 2.589  1.599  H62  SLT 66 
SLT HO6  HO6  H 0 1 N N N 2.722  -18.113 -13.888 -3.955 2.960  3.861  HO6  SLT 67 
SLT HO4  HO4  H 0 1 N N N 6.563  -18.432 -12.150 -4.617 -0.060 1.106  HO4  SLT 68 
SLT H2   H2   H 0 1 N N N 6.037  -20.199 -9.178  -1.719 -2.022 1.084  H2   SLT 69 
SLT HO2  HO2  H 0 1 N N N 4.861  -20.546 -7.153  0.551  -2.343 1.016  HO2  SLT 70 
SLT H1   H1   H 0 1 N N N 3.159  -19.075 -8.884  -0.039 0.415  1.822  H1   SLT 71 
SLT H4A  H4A  H 0 1 N N N 1.548  -20.563 -8.828  0.071  0.650  3.892  H4A  SLT 72 
SLT H5A  H5A  H 0 1 N N N 2.883  -23.313 -8.424  2.159  -1.499 4.469  H5A  SLT 73 
SLT H6A1 1H6A H 0 0 N N N 1.827  -21.142 -6.452  2.242  0.956  2.659  H6A1 SLT 74 
SLT H6A2 2H6A H 0 0 N N N 1.916  -22.755 -5.923  2.168  -0.735 2.110  H6A2 SLT 75 
SLT H6A  H6A  H 0 1 N N N 3.952  -21.610 -5.502  4.304  0.094  2.148  H6A  SLT 76 
SLT H3A  H3A  H 0 1 N N N 2.453  -22.634 -10.905 -0.079 -1.873 5.607  H3A  SLT 77 
SLT H6   H6   H 0 1 N N N 1.342  -21.081 -12.233 -2.042 -0.876 6.246  H6   SLT 78 
SLT H2A  H2A  H 0 1 N N N -0.358 -21.725 -9.953  0.060  1.056  6.460  H2A  SLT 79 
SLT H7   H7   H 0 1 N N N -0.891 -23.422 -11.471 0.291  0.065  8.514  H7   SLT 80 
SLT H1A  H1A  H 0 1 N N N -0.654 -24.055 -9.180  2.315  0.448  7.322  H1A  SLT 81 
SLT H8   H8   H 0 1 N N N 0.985  -24.983 -10.459 3.201  -1.527 6.572  H8   SLT 82 
# 
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 
SLT O17 C17  DOUB N N 1  
SLT C17 C18  SING N N 2  
SLT C17 N12  SING N N 3  
SLT C18 H181 SING N N 4  
SLT C18 H182 SING N N 5  
SLT C18 H183 SING N N 6  
SLT N12 C12  SING N N 7  
SLT N12 H11  SING N N 8  
SLT C12 C13  SING N N 9  
SLT C12 C11  SING N N 10 
SLT C12 H12  SING N N 11 
SLT C13 O13  SING N N 12 
SLT C13 C14  SING N N 13 
SLT C13 H13  SING N N 14 
SLT O13 C9   SING N N 15 
SLT C14 O14  SING N N 16 
SLT C14 C15  SING N N 17 
SLT C14 H14  SING N N 18 
SLT O14 H9   SING N N 19 
SLT C15 O15  SING N N 20 
SLT C15 C16  SING N N 21 
SLT C15 H15  SING N N 22 
SLT O15 H10  SING N N 23 
SLT C16 O16  SING N N 24 
SLT C16 H161 SING N N 25 
SLT C16 H162 SING N N 26 
SLT O16 H16  SING N N 27 
SLT C11 O11  SING N N 28 
SLT C11 C10  SING N N 29 
SLT C11 H17  SING N N 30 
SLT O11 H18  SING N N 31 
SLT C10 C9   SING N N 32 
SLT C10 H101 SING N N 33 
SLT C10 H102 SING N N 34 
SLT C9  C19  SING N N 35 
SLT C9  O9   SING N N 36 
SLT C19 O20  SING N N 37 
SLT C19 O19  DOUB N N 38 
SLT O20 H20  SING N N 39 
SLT O9  C3   SING N N 40 
SLT C3  C4   SING N N 41 
SLT C3  C2   SING N N 42 
SLT C3  H3   SING N N 43 
SLT C4  C5   SING N N 44 
SLT C4  O4   SING N N 45 
SLT C4  H4   SING N N 46 
SLT C5  O5   SING N N 47 
SLT C5  C6   SING N N 48 
SLT C5  H5   SING N N 49 
SLT O5  C1   SING N N 50 
SLT C6  O6   SING N N 51 
SLT C6  H61  SING N N 52 
SLT C6  H62  SING N N 53 
SLT O6  HO6  SING N N 54 
SLT O4  HO4  SING N N 55 
SLT C2  O2   SING N N 56 
SLT C2  C1   SING N N 57 
SLT C2  H2   SING N N 58 
SLT O2  HO2  SING N N 59 
SLT C1  O1   SING N N 60 
SLT C1  H1   SING N N 61 
SLT O1  C4A  SING N N 62 
SLT C4A C5A  SING N N 63 
SLT C4A C3A  SING N N 64 
SLT C4A H4A  SING N N 65 
SLT C5A O5A  SING N N 66 
SLT C5A C6A  SING N N 67 
SLT C5A H5A  SING N N 68 
SLT O5A C1A  SING N N 69 
SLT C6A O6A  SING N N 70 
SLT C6A H6A1 SING N N 71 
SLT C6A H6A2 SING N N 72 
SLT O6A H6A  SING N N 73 
SLT C3A O3A  SING N N 74 
SLT C3A C2A  SING N N 75 
SLT C3A H3A  SING N N 76 
SLT O3A H6   SING N N 77 
SLT C2A O2A  SING N N 78 
SLT C2A C1A  SING N N 79 
SLT C2A H2A  SING N N 80 
SLT O2A H7   SING N N 81 
SLT C1A O1A  SING N N 82 
SLT C1A H1A  SING N N 83 
SLT O1A H8   SING N N 84 
# 
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 
SLT SMILES           ACDLabs              10.04 O=C(NC1C(O)CC(OC1C(O)C(O)CO)(OC3C(O)C(OC(OC2C(OC(O)C(O)C2O)CO)C3O)CO)C(=O)O)C 
SLT InChI            InChI                1.02b 
;InChI=1/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21-,23-/m0/s1/f/h24,37H
;
SLT InChIKey         InChI                1.02b CILYIEBUXJIHCO-BGOAUWGPDN 
SLT SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O 
SLT SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)C[C](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O 
SLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O 
SLT SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)O 
# 
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 
SLT "SYSTEMATIC NAME" ACDLabs              10.04 5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose 
SLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid" 
# 
