data_SR1
# 
_chem_comp.id                                    SR1 
_chem_comp.name                                  5-S-METHYL-5-THIO-ALPHA-D-RIBOFURANOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-31 
_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                        180.222 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SR1 
_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        1Z5N 
_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 
SR1 CS     CS     C 0 1 N N N 56.725 68.946 22.794 4.218  0.020  -0.475 CS     SR1 1  
SR1 S      S      S 0 1 N N N 56.082 70.572 23.239 2.747  0.371  0.528  S      SR1 2  
SR1 "C5'"  "C5'"  C 0 1 N N N 56.965 71.593 22.048 1.490  -0.512 -0.437 "C5'"  SR1 3  
SR1 "C4'"  "C4'"  C 0 1 N N S 58.391 71.873 22.477 0.125  -0.353 0.236  "C4'"  SR1 4  
SR1 "O4'"  "O4'"  O 0 1 N N N 59.143 72.332 21.317 -0.292 1.016  0.171  "O4'"  SR1 5  
SR1 "C1'"  "C1'"  C 0 1 N N S 59.405 73.720 21.437 -1.505 1.123  -0.590 "C1'"  SR1 6  
SR1 "O1'"  "O1'"  O 0 1 N N N 60.794 73.919 21.775 -2.354 2.127  -0.030 "O1'"  SR1 7  
SR1 "C2'"  "C2'"  C 0 1 N N R 58.513 74.207 22.573 -2.174 -0.270 -0.484 "C2'"  SR1 8  
SR1 "O2'"  "O2'"  O 0 1 N N N 59.023 75.390 23.137 -2.891 -0.405 0.745  "O2'"  SR1 9  
SR1 "C3'"  "C3'"  C 0 1 N N S 58.550 72.995 23.498 -0.928 -1.200 -0.510 "C3'"  SR1 10 
SR1 "O3'"  "O3'"  O 0 1 N N N 59.812 72.870 24.160 -1.191 -2.422 0.182  "O3'"  SR1 11 
SR1 HS1    1HS    H 0 1 N N N 56.178 68.313 23.531 5.088  0.492  -0.020 HS1    SR1 12 
SR1 HS2    2HS    H 0 1 N N N 56.610 68.654 21.724 4.374  -1.058 -0.525 HS2    SR1 13 
SR1 HS3    3HS    H 0 1 N N N 57.835 68.845 22.795 4.074  0.414  -1.481 HS3    SR1 14 
SR1 "H5'1" "1H5'" H 0 0 N N N 56.932 71.142 21.028 1.449  -0.098 -1.445 "H5'1" SR1 15 
SR1 "H5'2" "2H5'" H 0 0 N N N 56.413 72.539 21.841 1.748  -1.570 -0.489 "H5'2" SR1 16 
SR1 "H4'"  "H4'"  H 0 1 N N N 58.744 70.917 22.929 0.187  -0.672 1.276  "H4'"  SR1 17 
SR1 "H1'"  "H1'"  H 0 1 N N N 59.201 74.272 20.490 -1.280 1.357  -1.630 "H1'"  SR1 18 
SR1 "HO'1" "1HO'" H 0 0 N N N 60.969 74.849 21.855 -1.871 2.963  -0.082 "HO'1" SR1 19 
SR1 "H2'"  "H2'"  H 0 1 N N N 57.474 74.498 22.292 -2.824 -0.460 -1.338 "H2'"  SR1 20 
SR1 "HO'2" "2HO'" H 0 0 N N N 58.467 75.693 23.845 -3.581 0.272  0.742  "HO'2" SR1 21 
SR1 "H3'"  "H3'"  H 0 1 N N N 57.792 73.023 24.315 -0.612 -1.396 -1.534 "H3'"  SR1 22 
SR1 "HO'3" "3HO'" H 0 0 N N N 59.911 73.568 24.795 -1.917 -2.857 -0.285 "HO'3" SR1 23 
# 
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 
SR1 CS    S      SING N N 1  
SR1 CS    HS1    SING N N 2  
SR1 CS    HS2    SING N N 3  
SR1 CS    HS3    SING N N 4  
SR1 S     "C5'"  SING N N 5  
SR1 "C5'" "C4'"  SING N N 6  
SR1 "C5'" "H5'1" SING N N 7  
SR1 "C5'" "H5'2" SING N N 8  
SR1 "C4'" "O4'"  SING N N 9  
SR1 "C4'" "C3'"  SING N N 10 
SR1 "C4'" "H4'"  SING N N 11 
SR1 "O4'" "C1'"  SING N N 12 
SR1 "C1'" "O1'"  SING N N 13 
SR1 "C1'" "C2'"  SING N N 14 
SR1 "C1'" "H1'"  SING N N 15 
SR1 "O1'" "HO'1" SING N N 16 
SR1 "C2'" "O2'"  SING N N 17 
SR1 "C2'" "C3'"  SING N N 18 
SR1 "C2'" "H2'"  SING N N 19 
SR1 "O2'" "HO'2" SING N N 20 
SR1 "C3'" "O3'"  SING N N 21 
SR1 "C3'" "H3'"  SING N N 22 
SR1 "O3'" "HO'3" SING N N 23 
# 
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 
SR1 SMILES           ACDLabs              10.04 OC1C(OC(O)C1O)CSC                                                            
SR1 InChI            InChI                1.02b InChI=1/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1 
SR1 InChIKey         InChI                1.02b OLVVOVIFTBSBBH-KAZBKCHUBH                                                    
SR1 SMILES_CANONICAL CACTVS               3.341 CSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O                                           
SR1 SMILES           CACTVS               3.341 CSC[CH]1O[CH](O)[CH](O)[CH]1O                                                
SR1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSC[C@@H]1[C@H]([C@H]([C@H](O1)O)O)O                                         
SR1 SMILES           "OpenEye OEToolkits" 1.5.0 CSCC1C(C(C(O1)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 
SR1 "SYSTEMATIC NAME" ACDLabs              10.04 5-S-methyl-5-thio-alpha-D-ribofuranose                    
SR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5S)-5-(methylsulfanylmethyl)oxolane-2,3,4-triol 
# 
