data_WZ1
# 
_chem_comp.id                                    WZ1 
_chem_comp.name                                  "methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannopyranoside" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H24 O10 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Methyl(alpha-D-mannopyranosyl)-(1->3)-S-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                        372.389 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WZ1 
_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        3BVT 
_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 
WZ1 O41  O41  O 0 1 N N N 28.588 63.746 11.249 2.440  2.444  -0.904 O41  WZ1 1  
WZ1 C41  C41  C 0 1 N N R 28.201 65.038 11.779 2.402  1.376  0.045  C41  WZ1 2  
WZ1 C51  C51  C 0 1 N N R 26.709 64.921 12.171 3.593  0.442  -0.189 C51  WZ1 3  
WZ1 C61  C61  C 0 1 N N N 26.410 63.916 13.308 4.896  1.211  0.040  C61  WZ1 4  
WZ1 O61  O61  O 0 1 N N N 25.287 63.085 12.957 6.006  0.374  -0.291 O61  WZ1 5  
WZ1 O01  O01  O 0 1 N N N 26.226 66.238 12.570 3.521  -0.656 0.722  O01  WZ1 6  
WZ1 C11  C11  C 0 1 N N S 26.251 67.239 11.508 2.348  -1.460 0.576  C11  WZ1 7  
WZ1 O11  O11  O 0 1 N N N 25.599 66.786 10.318 2.292  -1.983 -0.752 O11  WZ1 8  
WZ1 C71  C71  C 0 1 N N N 24.369 67.512 10.063 3.283  -2.975 -1.029 C71  WZ1 9  
WZ1 C21  C21  C 0 1 N N R 27.690 67.492 11.036 1.108  -0.603 0.840  C21  WZ1 10 
WZ1 O21  O21  O 0 1 N N N 28.414 68.254 12.009 1.137  -0.122 2.186  O21  WZ1 11 
WZ1 C31  C31  C 0 1 N N S 28.438 66.174 10.729 1.102  0.585  -0.127 C31  WZ1 12 
WZ1 S12  S12  S 0 1 N N N 30.213 66.584 10.489 -0.314 1.658  0.238  S12  WZ1 13 
WZ1 C12  C12  C 0 1 N N R 30.744 65.286 9.344  -1.737 0.607  -0.163 C12  WZ1 14 
WZ1 O02  O02  O 0 1 N N N 29.947 65.299 8.134  -1.844 -0.440 0.804  O02  WZ1 15 
WZ1 C52  C52  C 0 1 N N R 30.093 66.490 7.326  -2.923 -1.346 0.566  C52  WZ1 16 
WZ1 C62  C62  C 0 1 N N N 29.001 66.447 6.266  -2.755 -1.989 -0.812 C62  WZ1 17 
WZ1 O62  O62  O 0 1 N N N 27.724 66.620 6.955  -1.596 -2.825 -0.810 O62  WZ1 18 
WZ1 C42  C42  C 0 1 N N S 31.503 66.444 6.733  -4.249 -0.582 0.614  C42  WZ1 19 
WZ1 O42  O42  O 0 1 N N N 31.700 67.609 5.923  -4.432 -0.026 1.918  O42  WZ1 20 
WZ1 C32  C32  C 0 1 N N S 32.519 66.439 7.884  -4.219 0.544  -0.424 C32  WZ1 21 
WZ1 O32  O32  O 0 1 N N N 33.795 66.069 7.305  -4.101 -0.016 -1.733 O32  WZ1 22 
WZ1 C22  C22  C 0 1 N N S 32.240 65.389 8.980  -3.016 1.450  -0.143 C22  WZ1 23 
WZ1 O22  O22  O 0 1 N N N 32.719 64.086 8.573  -2.936 2.462  -1.148 O22  WZ1 24 
WZ1 HO41 HO41 H 0 0 N N N 28.673 63.803 10.305 3.240  2.985  -0.855 HO41 WZ1 25 
WZ1 H41  H41  H 0 1 N N N 28.811 65.308 12.654 2.451  1.783  1.054  H41  WZ1 26 
WZ1 H51  H51  H 0 1 N N N 26.191 64.534 11.281 3.566  0.068  -1.212 H51  WZ1 27 
WZ1 H61  H61  H 0 1 N N N 27.293 63.281 13.471 4.910  2.099  -0.592 H61  WZ1 28 
WZ1 H61A H61A H 0 0 N N N 26.171 64.473 14.226 4.964  1.508  1.086  H61A WZ1 29 
WZ1 HO61 HO61 H 0 0 N N N 24.773 62.902 13.734 6.867  0.797  -0.169 HO61 WZ1 30 
WZ1 H11  H11  H 0 1 N N N 25.761 68.123 11.942 2.380  -2.283 1.290  H11  WZ1 31 
WZ1 H71  H71  H 0 1 N N N 23.847 67.696 11.014 3.173  -3.321 -2.057 H71  WZ1 32 
WZ1 H71A H71A H 0 0 N N N 24.604 68.473 9.582  4.275  -2.544 -0.895 H71A WZ1 33 
WZ1 H71B H71B H 0 0 N N N 23.723 66.918 9.400  3.156  -3.815 -0.347 H71B WZ1 34 
WZ1 H21  H21  H 0 1 N N N 27.628 68.068 10.101 0.211  -1.203 0.687  H21  WZ1 35 
WZ1 HO21 HO21 H 0 0 N N N 28.574 67.718 12.777 1.147  -0.822 2.853  HO21 WZ1 36 
WZ1 H31  H31  H 0 1 N N N 28.025 65.738 9.807  1.029  0.220  -1.152 H31  WZ1 37 
WZ1 H12  H12  H 0 1 N N N 30.592 64.333 9.871  -1.602 0.175  -1.154 H12  WZ1 38 
WZ1 H52  H52  H 0 1 N N N 29.983 67.430 7.886  -2.922 -2.122 1.331  H52  WZ1 39 
WZ1 H62  H62  H 0 1 N N N 29.150 67.253 5.533  -3.635 -2.589 -1.043 H62  WZ1 40 
WZ1 H62A H62A H 0 0 N N N 29.024 65.491 5.722  -2.639 -1.209 -1.565 H62A WZ1 41 
WZ1 HO62 HO62 H 0 0 N N N 27.872 66.658 7.893  -1.427 -3.266 -1.654 HO62 WZ1 42 
WZ1 H42  H42  H 0 1 N N N 31.634 65.541 6.118  -5.070 -1.263 0.390  H42  WZ1 43 
WZ1 HO42 HO42 H 0 0 N N N 31.744 68.378 6.479  -5.254 0.473  2.020  HO42 WZ1 44 
WZ1 H32  H32  H 0 1 N N N 32.479 67.434 8.352  -5.138 1.126  -0.357 H32  WZ1 45 
WZ1 HO32 HO32 H 0 0 N N N 33.704 65.988 6.363  -4.076 0.642  -2.441 HO32 WZ1 46 
WZ1 H22  H22  H 0 1 N N N 32.782 65.729 9.875  -3.130 1.915  0.836  H22  WZ1 47 
WZ1 HO22 HO22 H 0 0 N N N 32.824 64.067 7.629  -2.192 3.070  -1.036 HO22 WZ1 48 
# 
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 
WZ1 O41 C41  SING N N 1  
WZ1 C41 C51  SING N N 2  
WZ1 C41 C31  SING N N 3  
WZ1 C51 C61  SING N N 4  
WZ1 C51 O01  SING N N 5  
WZ1 C61 O61  SING N N 6  
WZ1 O01 C11  SING N N 7  
WZ1 C11 O11  SING N N 8  
WZ1 C11 C21  SING N N 9  
WZ1 O11 C71  SING N N 10 
WZ1 C21 O21  SING N N 11 
WZ1 C21 C31  SING N N 12 
WZ1 C31 S12  SING N N 13 
WZ1 S12 C12  SING N N 14 
WZ1 C12 O02  SING N N 15 
WZ1 C12 C22  SING N N 16 
WZ1 O02 C52  SING N N 17 
WZ1 C52 C62  SING N N 18 
WZ1 C52 C42  SING N N 19 
WZ1 C62 O62  SING N N 20 
WZ1 C42 O42  SING N N 21 
WZ1 C42 C32  SING N N 22 
WZ1 C32 O32  SING N N 23 
WZ1 C32 C22  SING N N 24 
WZ1 C22 O22  SING N N 25 
WZ1 O41 HO41 SING N N 26 
WZ1 C41 H41  SING N N 27 
WZ1 C51 H51  SING N N 28 
WZ1 C61 H61  SING N N 29 
WZ1 C61 H61A SING N N 30 
WZ1 O61 HO61 SING N N 31 
WZ1 C11 H11  SING N N 32 
WZ1 C71 H71  SING N N 33 
WZ1 C71 H71A SING N N 34 
WZ1 C71 H71B SING N N 35 
WZ1 C21 H21  SING N N 36 
WZ1 O21 HO21 SING N N 37 
WZ1 C31 H31  SING N N 38 
WZ1 C12 H12  SING N N 39 
WZ1 C52 H52  SING N N 40 
WZ1 C62 H62  SING N N 41 
WZ1 C62 H62A SING N N 42 
WZ1 O62 HO62 SING N N 43 
WZ1 C42 H42  SING N N 44 
WZ1 O42 HO42 SING N N 45 
WZ1 C32 H32  SING N N 46 
WZ1 O32 HO32 SING N N 47 
WZ1 C22 H22  SING N N 48 
WZ1 O22 HO22 SING N N 49 
# 
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 
WZ1 SMILES           ACDLabs              10.04 S(C1C(O)C(OC)OC(CO)C1O)C2OC(C(O)C(O)C2O)CO                                                                                                         
WZ1 InChI            InChI                1.02b InChI=1/C13H24O10S/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1 
WZ1 InChIKey         InChI                1.02b SCFDSIKLIGFXRA-ZEEOCKJEBG                                                                                                                          
WZ1 SMILES_CANONICAL CACTVS               3.341 CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O                                                               
WZ1 SMILES           CACTVS               3.341 CO[CH]1O[CH](CO)[CH](O)[CH](S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1O                                                                             
WZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)S[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O                                                           
WZ1 SMILES           "OpenEye OEToolkits" 1.5.0 COC1C(C(C(C(O1)CO)O)SC2C(C(C(C(O2)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 
WZ1 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannopyranoside"                                                                   
WZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-oxan-4-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
