data_PRDCC_900102
# 
_chem_comp.id                                    PRD_900102 
_chem_comp.name                                  "methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannopyranoside" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C13 H24 O10 S" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        372.389 
_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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_polymer_type 
_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 
PRD_900102 O41  O41  O 0 1 N N N 28.588 63.746 11.249 2.440  2.444  -0.904 O4  Z4R 1  1 1 polymer 1 ? ? ? 
PRD_900102 C41  C41  C 0 1 N N R 28.201 65.038 11.779 2.402  1.376  0.045  C4  Z4R 2  1 1 polymer 1 ? ? ? 
PRD_900102 C51  C51  C 0 1 N N R 26.709 64.921 12.171 3.593  0.442  -0.189 C5  Z4R 3  1 1 polymer 1 ? ? ? 
PRD_900102 C61  C61  C 0 1 N N N 26.410 63.916 13.308 4.896  1.211  0.040  C6  Z4R 4  1 1 polymer 1 ? ? ? 
PRD_900102 O61  O61  O 0 1 N N N 25.287 63.085 12.957 6.006  0.374  -0.291 O6  Z4R 5  1 1 polymer 1 ? ? ? 
PRD_900102 O01  O01  O 0 1 N N N 26.226 66.238 12.570 3.521  -0.656 0.722  O5  Z4R 6  1 1 polymer 1 ? ? ? 
PRD_900102 C11  C11  C 0 1 N N S 26.251 67.239 11.508 2.348  -1.460 0.576  C1  Z4R 7  1 1 polymer 1 ? ? ? 
PRD_900102 O11  O11  O 0 1 N N N 25.599 66.786 10.318 2.292  -1.983 -0.752 O1  Z4R 8  1 1 polymer 1 ? ? ? 
PRD_900102 C71  C71  C 0 1 N N N 24.369 67.512 10.063 3.283  -2.975 -1.029 C1M Z4R 9  1 1 polymer 1 ? ? ? 
PRD_900102 C21  C21  C 0 1 N N R 27.690 67.492 11.036 1.108  -0.603 0.840  C2  Z4R 10 1 1 polymer 1 ? ? ? 
PRD_900102 O21  O21  O 0 1 N N N 28.414 68.254 12.009 1.137  -0.122 2.186  O2  Z4R 11 1 1 polymer 1 ? ? ? 
PRD_900102 C31  C31  C 0 1 N N S 28.438 66.174 10.729 1.102  0.585  -0.127 C3  Z4R 12 1 1 polymer 1 ? ? ? 
PRD_900102 S12  S12  S 0 1 N N N 30.213 66.584 10.489 -0.314 1.658  0.238  S3  Z4R 13 1 1 polymer 1 ? ? ? 
PRD_900102 C12  C12  C 0 1 N N R 30.744 65.286 9.344  -1.737 0.607  -0.163 C1  MAN 14 2 1 polymer 1 ? ? ? 
PRD_900102 C22  C22  C 0 1 N N S 32.240 65.389 8.980  -3.016 1.450  -0.143 C2  MAN 15 2 1 polymer 1 ? ? ? 
PRD_900102 C32  C32  C 0 1 N N S 32.519 66.439 7.884  -4.219 0.544  -0.424 C3  MAN 16 2 1 polymer 1 ? ? ? 
PRD_900102 C42  C42  C 0 1 N N S 31.503 66.444 6.733  -4.249 -0.582 0.614  C4  MAN 17 2 1 polymer 1 ? ? ? 
PRD_900102 C52  C52  C 0 1 N N R 30.093 66.490 7.326  -2.923 -1.346 0.566  C5  MAN 18 2 1 polymer 1 ? ? ? 
PRD_900102 C62  C62  C 0 1 N N N 29.001 66.447 6.266  -2.755 -1.989 -0.812 C6  MAN 19 2 1 polymer 1 ? ? ? 
PRD_900102 O22  O22  O 0 1 N N N 32.719 64.086 8.573  -2.936 2.462  -1.148 O2  MAN 20 2 1 polymer 1 ? ? ? 
PRD_900102 O32  O32  O 0 1 N N N 33.795 66.069 7.305  -4.101 -0.016 -1.733 O3  MAN 21 2 1 polymer 1 ? ? ? 
PRD_900102 O42  O42  O 0 1 N N N 31.700 67.609 5.923  -4.432 -0.026 1.918  O4  MAN 22 2 1 polymer 1 ? ? ? 
PRD_900102 O02  O02  O 0 1 N N N 29.947 65.299 8.134  -1.844 -0.440 0.804  O5  MAN 23 2 1 polymer 1 ? ? ? 
PRD_900102 O62  O62  O 0 1 N N N 27.724 66.620 6.955  -1.596 -2.825 -0.810 O6  MAN 24 2 1 polymer 1 ? ? ? 
PRD_900102 HO41 HO41 H 0 0 N N N 28.673 63.803 10.305 3.240  2.985  -0.855 HO4 Z4R 25 1 1 polymer 1 ? ? ? 
PRD_900102 H41  H41  H 0 1 N N N 28.811 65.308 12.654 2.451  1.783  1.054  H4  Z4R 26 1 1 polymer 1 ? ? ? 
PRD_900102 H51  H51  H 0 1 N N N 26.191 64.534 11.281 3.566  0.068  -1.212 H5  Z4R 27 1 1 polymer 1 ? ? ? 
PRD_900102 H61  H61  H 0 1 N N N 27.293 63.281 13.471 4.910  2.099  -0.592 H61 Z4R 28 1 1 polymer 1 ? ? ? 
PRD_900102 H61A H61A H 0 0 N N N 26.171 64.473 14.226 4.964  1.508  1.086  H62 Z4R 29 1 1 polymer 1 ? ? ? 
PRD_900102 HO61 HO61 H 0 0 N N N 24.773 62.902 13.734 6.867  0.797  -0.169 HO6 Z4R 30 1 1 polymer 1 ? ? ? 
PRD_900102 H11  H11  H 0 1 N N N 25.761 68.123 11.942 2.380  -2.283 1.290  H1  Z4R 31 1 1 polymer 1 ? ? ? 
PRD_900102 H71  H71  H 0 1 N N N 23.847 67.696 11.014 3.173  -3.321 -2.057 H51 Z4R 32 1 1 polymer 1 ? ? ? 
PRD_900102 H71A H71A H 0 0 N N N 24.604 68.473 9.582  4.275  -2.544 -0.895 H52 Z4R 33 1 1 polymer 1 ? ? ? 
PRD_900102 H71B H71B H 0 0 N N N 23.723 66.918 9.400  3.156  -3.815 -0.347 H53 Z4R 34 1 1 polymer 1 ? ? ? 
PRD_900102 H21  H21  H 0 1 N N N 27.628 68.068 10.101 0.211  -1.203 0.687  H2  Z4R 35 1 1 polymer 1 ? ? ? 
PRD_900102 HO21 HO21 H 0 0 N N N 28.574 67.718 12.777 1.147  -0.822 2.853  HO2 Z4R 36 1 1 polymer 1 ? ? ? 
PRD_900102 H31  H31  H 0 1 N N N 28.025 65.738 9.807  1.029  0.220  -1.152 H3  Z4R 37 1 1 polymer 1 ? ? ? 
PRD_900102 H12  H12  H 0 1 N N N 30.592 64.333 9.871  -1.602 0.175  -1.154 H1  MAN 38 2 1 polymer 1 ? ? ? 
PRD_900102 H22  H22  H 0 1 N N N 32.782 65.729 9.875  -3.130 1.915  0.836  H2  MAN 39 2 1 polymer 1 ? ? ? 
PRD_900102 H32  H32  H 0 1 N N N 32.479 67.434 8.352  -5.138 1.126  -0.357 H3  MAN 40 2 1 polymer 1 ? ? ? 
PRD_900102 H42  H42  H 0 1 N N N 31.634 65.541 6.118  -5.070 -1.263 0.390  H4  MAN 41 2 1 polymer 1 ? ? ? 
PRD_900102 H52  H52  H 0 1 N N N 29.983 67.430 7.886  -2.922 -2.122 1.331  H5  MAN 42 2 1 polymer 1 ? ? ? 
PRD_900102 H62A H62A H 0 0 N N N 29.024 65.491 5.722  -2.639 -1.209 -1.565 H61 MAN 43 2 1 polymer 1 ? ? ? 
PRD_900102 H62  H62  H 0 1 N N N 29.150 67.253 5.533  -3.635 -2.589 -1.043 H62 MAN 44 2 1 polymer 1 ? ? ? 
PRD_900102 HO22 HO22 H 0 0 N N N 32.824 64.067 7.629  -2.192 3.070  -1.036 HO2 MAN 45 2 1 polymer 1 ? ? ? 
PRD_900102 HO32 HO32 H 0 0 N N N 33.704 65.988 6.363  -4.076 0.642  -2.441 HO3 MAN 46 2 1 polymer 1 ? ? ? 
PRD_900102 HO42 HO42 H 0 0 N N N 31.744 68.378 6.479  -5.254 0.473  2.020  HO4 MAN 47 2 1 polymer 1 ? ? ? 
PRD_900102 HO62 HO62 H 0 0 N N N 27.872 66.658 7.893  -1.427 -3.266 -1.654 HO6 MAN 48 2 1 polymer 1 ? ? ? 
# 
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_900102 O41 C41  SING N N 1  
PRD_900102 C41 C51  SING N N 2  
PRD_900102 C41 C31  SING N N 3  
PRD_900102 C51 C61  SING N N 4  
PRD_900102 C51 O01  SING N N 5  
PRD_900102 C61 O61  SING N N 6  
PRD_900102 O01 C11  SING N N 7  
PRD_900102 C11 O11  SING N N 8  
PRD_900102 C11 C21  SING N N 9  
PRD_900102 O11 C71  SING N N 10 
PRD_900102 C21 O21  SING N N 11 
PRD_900102 C21 C31  SING N N 12 
PRD_900102 C31 S12  SING N N 13 
PRD_900102 S12 C12  SING N N 14 
PRD_900102 C12 O02  SING N N 15 
PRD_900102 C12 C22  SING N N 16 
PRD_900102 O02 C52  SING N N 17 
PRD_900102 C52 C62  SING N N 18 
PRD_900102 C52 C42  SING N N 19 
PRD_900102 C62 O62  SING N N 20 
PRD_900102 C42 O42  SING N N 21 
PRD_900102 C42 C32  SING N N 22 
PRD_900102 C32 O32  SING N N 23 
PRD_900102 C32 C22  SING N N 24 
PRD_900102 C22 O22  SING N N 25 
PRD_900102 O41 HO41 SING N N 26 
PRD_900102 C41 H41  SING N N 27 
PRD_900102 C51 H51  SING N N 28 
PRD_900102 C61 H61  SING N N 29 
PRD_900102 C61 H61A SING N N 30 
PRD_900102 O61 HO61 SING N N 31 
PRD_900102 C11 H11  SING N N 32 
PRD_900102 C71 H71  SING N N 33 
PRD_900102 C71 H71A SING N N 34 
PRD_900102 C71 H71B SING N N 35 
PRD_900102 C21 H21  SING N N 36 
PRD_900102 O21 HO21 SING N N 37 
PRD_900102 C31 H31  SING N N 38 
PRD_900102 C12 H12  SING N N 39 
PRD_900102 C52 H52  SING N N 40 
PRD_900102 C62 H62  SING N N 41 
PRD_900102 C62 H62A SING N N 42 
PRD_900102 O62 HO62 SING N N 43 
PRD_900102 C42 H42  SING N N 44 
PRD_900102 O42 HO42 SING N N 45 
PRD_900102 C32 H32  SING N N 46 
PRD_900102 O32 HO32 SING N N 47 
PRD_900102 C22 H22  SING N N 48 
PRD_900102 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 
PRD_900102 SMILES           ACDLabs              10.04 "S(C1C(O)C(OC)OC(CO)C1O)C2OC(C(O)C(O)C2O)CO"                                                                                                           
PRD_900102 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"                                                                 
PRD_900102 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"                                                                               
PRD_900102 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"                                                             
PRD_900102 SMILES           "OpenEye OEToolkits" 1.5.0 "COC1C(C(C(C(O1)CO)O)SC2C(C(C(C(O2)CO)O)O)O)O"                                                                                                         
PRD_900102 InChI            InChI                1.03  
;InChI=1S/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
;
PRD_900102 InChIKey         InChI                1.03  SCFDSIKLIGFXRA-ZEEOCKJESA-N                                                                                                                            
# 
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 
PRD_900102 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannopyranoside"                                                                      
PRD_900102 "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)oxan
e-3,4,5-triol
;
# 
