data_WZ2
# 
_chem_comp.id                                    WZ2 
_chem_comp.name                                  "methyl alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-3-thio-alpha-D-mannopyranoside" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H34 O15 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Methyl(alpha-D-mannopyranosyl)-(1->3)-S-[(alpha-D-mannopyranosyl)-(1->6)]-alpha-D-mannopyranoside 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-09 
_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                        534.529 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WZ2 
_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        3BVU 
_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 
WZ2 C51  C51  C 0 1 N N R 30.088 66.638 7.256  5.159  -0.384 -1.175 C51  WZ2 1  
WZ2 O01  O01  O 0 1 N N N 29.918 65.494 8.155  5.065  -1.443 -0.220 O01  WZ2 2  
WZ2 C11  C11  C 0 1 N N S 30.738 65.632 9.303  4.696  -1.013 1.093  C11  WZ2 3  
WZ2 O11  O11  O 0 1 N N N 30.367 66.782 10.065 3.431  -0.352 1.040  O11  WZ2 4  
WZ2 C21  C21  C 0 1 N N S 32.208 65.689 8.935  5.756  -0.047 1.628  C21  WZ2 5  
WZ2 O21  O21  O 0 1 N N N 32.587 64.284 8.560  7.011  -0.723 1.731  O21  WZ2 6  
WZ2 C31  C31  C 0 1 N N S 32.529 66.575 7.719  5.890  1.137  0.665  C31  WZ2 7  
WZ2 O31  O31  O 0 1 N N N 33.806 66.103 7.188  6.928  2.007  1.118  O31  WZ2 8  
WZ2 C41  C41  C 0 1 N N S 31.479 66.465 6.620  6.237  0.608  -0.730 C41  WZ2 9  
WZ2 O41  O41  O 0 1 N N N 31.642 67.570 5.695  6.293  1.697  -1.653 O41  WZ2 10 
WZ2 C61  C61  C 0 1 N N N 28.956 66.523 6.205  5.530  -0.962 -2.542 C61  WZ2 11 
WZ2 O61  O61  O 0 1 N N N 27.700 66.750 6.874  4.469  -1.799 -3.009 O61  WZ2 12 
WZ2 C52  C52  C 0 1 N N R 28.693 67.672 11.514 1.034  -0.411 0.736  C52  WZ2 13 
WZ2 O02  O02  O 0 1 N N N 27.292 67.522 11.762 1.072  0.504  -0.362 O02  WZ2 14 
WZ2 C12  C12  C 0 1 N N S 26.770 68.164 12.938 -0.086 1.334  -0.470 C12  WZ2 15 
WZ2 O12  O12  O 0 1 N N N 27.078 69.567 12.926 -0.243 2.091  0.731  O12  WZ2 16 
WZ2 C22  C22  C 0 1 N N N 26.215 70.145 11.885 0.747  3.106  0.912  C22  WZ2 17 
WZ2 C01  C01  C 0 1 N N R 27.372 67.492 14.150 -1.322 0.457  -0.687 C01  WZ2 18 
WZ2 O22  O22  O 0 1 N N N 27.034 66.081 14.104 -1.189 -0.262 -1.915 O22  WZ2 19 
WZ2 C32  C32  C 0 1 N N S 28.892 67.675 14.082 -1.445 -0.534 0.475  C32  WZ2 20 
WZ2 C42  C42  C 0 1 N N R 29.482 67.235 12.754 -0.157 -1.358 0.568  C42  WZ2 21 
WZ2 O42  O42  O 0 1 N N N 30.812 67.784 12.704 -0.231 -2.235 1.693  O42  WZ2 22 
WZ2 C62  C62  C 0 1 N N N 28.952 66.739 10.350 2.331  -1.222 0.769  C62  WZ2 23 
WZ2 C53  C53  C 0 1 N N R 28.315 66.730 18.165 -5.331 1.280  -0.946 C53  WZ2 24 
WZ2 O03  O03  O 0 1 N N N 28.645 67.976 17.509 -4.261 0.332  -0.907 O03  WZ2 25 
WZ2 C13  C13  C 0 1 N N R 29.853 67.927 16.717 -4.275 -0.515 0.243  C13  WZ2 26 
WZ2 S13  S13  S 0 1 N N N 29.757 66.715 15.404 -2.853 -1.640 0.183  S13  WZ2 27 
WZ2 C23  C23  C 0 1 N N S 31.016 67.565 17.604 -5.570 -1.331 0.260  C23  WZ2 28 
WZ2 O23  O23  O 0 1 N N N 31.273 68.570 18.582 -5.613 -2.136 1.439  O23  WZ2 29 
WZ2 C33  C33  C 0 1 N N S 30.804 66.203 18.239 -6.767 -0.374 0.250  C33  WZ2 30 
WZ2 O33  O33  O 0 1 N N N 31.906 65.783 19.049 -6.753 0.421  1.437  O33  WZ2 31 
WZ2 C43  C43  C 0 1 N N S 29.508 66.280 19.045 -6.668 0.536  -0.978 C43  WZ2 32 
WZ2 O43  O43  O 0 1 N N N 29.143 65.041 19.615 -6.748 -0.254 -2.166 O43  WZ2 33 
WZ2 C63  C63  C 0 1 N N N 27.041 66.875 18.965 -5.270 2.169  0.297  C63  WZ2 34 
WZ2 O63  O63  O 0 1 N N N 27.064 67.716 19.976 -4.091 2.976  0.249  O63  WZ2 35 
WZ2 H51  H51  H 0 1 N N N 30.030 67.623 7.743  4.200  0.129  -1.245 H51  WZ2 36 
WZ2 H11  H11  H 0 1 N N N 30.581 64.739 9.925  4.627  -1.878 1.752  H11  WZ2 37 
WZ2 H21  H21  H 0 1 N N N 32.753 66.114 9.790  5.455  0.315  2.611  H21  WZ2 38 
WZ2 HO21 HO21 H 0 0 N N N 32.667 64.218 7.616  6.998  -1.488 2.323  HO21 WZ2 39 
WZ2 H31  H31  H 0 1 N N N 32.555 67.627 8.038  4.947  1.683  0.625  H31  WZ2 40 
WZ2 HO31 HO31 H 0 0 N N N 33.739 66.001 6.246  6.777  2.374  2.000  HO31 WZ2 41 
WZ2 H41  H41  H 0 1 N N N 31.584 65.495 6.111  7.204  0.105  -0.699 H41  WZ2 42 
WZ2 HO41 HO41 H 0 0 N N N 31.678 68.386 6.179  6.956  2.366  -1.433 HO41 WZ2 43 
WZ2 H61  H61  H 0 1 N N N 29.101 67.274 5.414  5.688  -0.148 -3.250 H61  WZ2 44 
WZ2 H61A H61A H 0 0 N N N 28.966 65.525 5.742  6.444  -1.549 -2.453 H61A WZ2 45 
WZ2 HO61 HO61 H 0 0 N N N 27.845 66.800 7.812  4.636  -2.200 -3.872 HO61 WZ2 46 
WZ2 H52  H52  H 0 1 N N N 28.995 68.707 11.295 0.929  0.145  1.668  H52  WZ2 47 
WZ2 H12  H12  H 0 1 N N N 25.675 68.068 12.965 0.031  2.012  -1.315 H12  WZ2 48 
WZ2 H22  H22  H 0 1 N N N 25.201 70.289 12.287 1.735  2.647  0.949  H22  WZ2 49 
WZ2 H22A H22A H 0 0 N N N 26.624 71.115 11.566 0.703  3.809  0.080  H22A WZ2 50 
WZ2 H22B H22B H 0 0 N N N 26.174 69.463 11.023 0.557  3.635  1.846  H22B WZ2 51 
WZ2 H01  H01  H 0 1 N N N 26.988 67.926 15.085 -2.212 1.085  -0.726 H01  WZ2 52 
WZ2 HO22 HO22 H 0 0 N N N 26.960 65.802 13.199 -1.102 0.304  -2.694 HO22 WZ2 53 
WZ2 H32  H32  H 0 1 N N N 29.049 68.755 14.216 -1.596 0.013  1.406  H32  WZ2 54 
WZ2 H42  H42  H 0 1 N N N 29.458 66.136 12.718 -0.032 -1.942 -0.344 H42  WZ2 55 
WZ2 HO42 HO42 H 0 0 N N N 31.071 67.905 11.798 0.555  -2.785 1.816  HO42 WZ2 56 
WZ2 H62  H62  H 0 1 N N N 28.378 67.064 9.469  2.480  -1.707 -0.196 H62  WZ2 57 
WZ2 H62A H62A H 0 0 N N N 28.639 65.714 10.599 2.265  -1.980 1.550  H62A WZ2 58 
WZ2 H53  H53  H 0 1 N N N 28.133 65.949 17.412 -5.236 1.897  -1.840 H53  WZ2 59 
WZ2 H13  H13  H 0 1 N N N 29.985 68.921 16.264 -4.218 0.095  1.145  H13  WZ2 60 
WZ2 H23  H23  H 0 1 N N N 31.914 67.506 16.971 -5.608 -1.972 -0.621 H23  WZ2 61 
WZ2 HO23 HO23 H 0 0 N N N 31.330 68.169 19.441 -4.880 -2.764 1.514  HO23 WZ2 62 
WZ2 H33  H33  H 0 1 N N N 30.732 65.439 17.451 -7.692 -0.948 0.207  H33  WZ2 63 
WZ2 HO33 HO33 H 0 0 N N N 32.681 65.690 18.507 -6.805 -0.092 2.255  HO33 WZ2 64 
WZ2 H43  H43  H 0 1 N N N 29.715 67.012 19.839 -7.486 1.257  -0.963 H43  WZ2 65 
WZ2 HO43 HO43 H 0 0 N N N 29.061 64.388 18.929 -7.572 -0.753 -2.252 HO43 WZ2 66 
WZ2 H63  H63  H 0 1 N N N 26.263 67.226 18.271 -6.149 2.812  0.327  H63  WZ2 67 
WZ2 H63A H63A H 0 0 N N N 26.866 65.886 19.414 -5.246 1.544  1.190  H63A WZ2 68 
WZ2 HO63 HO63 H 0 0 N N N 27.070 67.230 20.792 -3.988 3.566  1.008  HO63 WZ2 69 
# 
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 
WZ2 C51 O01  SING N N 1  
WZ2 C51 C41  SING N N 2  
WZ2 C51 C61  SING N N 3  
WZ2 O01 C11  SING N N 4  
WZ2 C11 O11  SING N N 5  
WZ2 C11 C21  SING N N 6  
WZ2 O11 C62  SING N N 7  
WZ2 C21 O21  SING N N 8  
WZ2 C21 C31  SING N N 9  
WZ2 C31 O31  SING N N 10 
WZ2 C31 C41  SING N N 11 
WZ2 C41 O41  SING N N 12 
WZ2 C61 O61  SING N N 13 
WZ2 C52 O02  SING N N 14 
WZ2 C52 C42  SING N N 15 
WZ2 C52 C62  SING N N 16 
WZ2 O02 C12  SING N N 17 
WZ2 C12 O12  SING N N 18 
WZ2 C12 C01  SING N N 19 
WZ2 O12 C22  SING N N 20 
WZ2 C01 O22  SING N N 21 
WZ2 C01 C32  SING N N 22 
WZ2 C32 C42  SING N N 23 
WZ2 C32 S13  SING N N 24 
WZ2 C42 O42  SING N N 25 
WZ2 C53 O03  SING N N 26 
WZ2 C53 C43  SING N N 27 
WZ2 C53 C63  SING N N 28 
WZ2 O03 C13  SING N N 29 
WZ2 C13 S13  SING N N 30 
WZ2 C13 C23  SING N N 31 
WZ2 C23 O23  SING N N 32 
WZ2 C23 C33  SING N N 33 
WZ2 C33 O33  SING N N 34 
WZ2 C33 C43  SING N N 35 
WZ2 C43 O43  SING N N 36 
WZ2 C63 O63  SING N N 37 
WZ2 C51 H51  SING N N 38 
WZ2 C11 H11  SING N N 39 
WZ2 C21 H21  SING N N 40 
WZ2 O21 HO21 SING N N 41 
WZ2 C31 H31  SING N N 42 
WZ2 O31 HO31 SING N N 43 
WZ2 C41 H41  SING N N 44 
WZ2 O41 HO41 SING N N 45 
WZ2 C61 H61  SING N N 46 
WZ2 C61 H61A SING N N 47 
WZ2 O61 HO61 SING N N 48 
WZ2 C52 H52  SING N N 49 
WZ2 C12 H12  SING N N 50 
WZ2 C22 H22  SING N N 51 
WZ2 C22 H22A SING N N 52 
WZ2 C22 H22B SING N N 53 
WZ2 C01 H01  SING N N 54 
WZ2 O22 HO22 SING N N 55 
WZ2 C32 H32  SING N N 56 
WZ2 C42 H42  SING N N 57 
WZ2 O42 HO42 SING N N 58 
WZ2 C62 H62  SING N N 59 
WZ2 C62 H62A SING N N 60 
WZ2 C53 H53  SING N N 61 
WZ2 C13 H13  SING N N 62 
WZ2 C23 H23  SING N N 63 
WZ2 O23 HO23 SING N N 64 
WZ2 C33 H33  SING N N 65 
WZ2 O33 HO33 SING N N 66 
WZ2 C43 H43  SING N N 67 
WZ2 O43 HO43 SING N N 68 
WZ2 C63 H63  SING N N 69 
WZ2 C63 H63A SING N N 70 
WZ2 O63 HO63 SING N N 71 
# 
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 
WZ2 SMILES           ACDLabs              10.04 S(C2C(O)C(OC)OC(COC1OC(CO)C(O)C(O)C1O)C2O)C3OC(C(O)C(O)C3O)CO                                                                                                                                               
WZ2 InChI            InChI                1.02b InChI=1/C19H34O15S/c1-30-17-15(29)16(35-19-14(28)12(26)9(23)6(3-21)34-19)10(24)7(33-17)4-31-18-13(27)11(25)8(22)5(2-20)32-18/h5-29H,2-4H2,1H3/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-/m1/s1 
WZ2 InChIKey         InChI                1.02b MECMOIIFPKBROO-OINXDFOBBP                                                                                                                                                                                   
WZ2 SMILES_CANONICAL CACTVS               3.341 CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]1O                                                                               
WZ2 SMILES           CACTVS               3.341 CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]1O                                                                                                    
WZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)S[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O                                                                         
WZ2 SMILES           "OpenEye OEToolkits" 1.5.0 COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)SC3C(C(C(C(O3)CO)O)O)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 
WZ2 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-3-thio-alpha-D-mannopyranoside"                                                                                        
WZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
