data_MSN
# 
_chem_comp.id                                    MSN 
_chem_comp.name                                  "(1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-28 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        179.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MSN 
_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        2F7O 
_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 
MSN C5   C5   C 0 1 N N S 31.319 65.877 9.450  -0.183 -1.389 -0.348 C5   MSN 1  
MSN N5   N5   N 0 1 N N N 31.148 64.508 9.944  -0.189 -2.551 0.551  N5   MSN 2  
MSN C4   C4   C 0 1 N N R 32.801 66.188 9.512  -1.601 -0.775 -0.456 C4   MSN 3  
MSN O4   O4   O 0 1 N N N 33.622 65.088 9.913  -2.266 -0.812 0.808  O4   MSN 4  
MSN C3   C3   C 0 1 N N R 33.074 66.715 8.099  -1.310 0.684  -0.887 C3   MSN 5  
MSN O3   O3   O 0 1 N N N 33.836 65.824 7.291  -2.399 1.537  -0.529 O3   MSN 6  
MSN C2   C2   C 0 1 N N R 31.799 67.049 7.331  -0.040 1.066  -0.097 C2   MSN 7  
MSN O2   O2   O 0 1 N N N 31.766 67.289 5.923  -0.397 1.756  1.102  O2   MSN 8  
MSN C1   C1   C 0 1 N N R 30.936 65.949 7.979  0.677  -0.253 0.244  C1   MSN 9  
MSN S6   S6   S 0 1 N N N 29.232 66.518 8.017  2.331  -0.272 -0.501 S6   MSN 10 
MSN C7   C7   C 0 1 N N N 28.420 65.373 9.143  3.125  1.045  0.461  C7   MSN 11 
MSN H5   H5   H 0 1 N N N 30.703 66.567 10.045 0.187  -1.672 -1.334 H5   MSN 12 
MSN HN51 1HN5 H 0 0 N N N 31.109 63.876 9.170  -0.763 -3.254 0.111  HN51 MSN 13 
MSN HN52 2HN5 H 0 0 N N N 31.920 64.267 10.532 0.753  -2.912 0.564  HN52 MSN 14 
MSN H4   H4   H 0 1 N N N 33.061 66.913 10.297 -2.188 -1.292 -1.215 H4   MSN 15 
MSN HO4  HO4  H 0 1 N N N 33.804 64.537 9.161  -3.139 -0.418 0.676  HO4  MSN 16 
MSN H3   H3   H 0 1 N N N 33.657 67.630 8.281  -1.123 0.735  -1.959 H3   MSN 17 
MSN HO3  HO3  H 0 1 N N N 34.006 66.227 6.448  -3.176 1.215  -1.006 HO3  MSN 18 
MSN H2   H2   H 0 1 N N N 31.455 68.090 7.415  0.606  1.694  -0.711 H2   MSN 19 
MSN HO2  HO2  H 0 1 N N N 31.759 68.225 5.761  -0.861 2.561  0.834  HO2  MSN 20 
MSN H1   H1   H 0 1 N N N 31.067 65.003 7.433  0.753  -0.367 1.325  H1   MSN 21 
MSN H71  1H7  H 0 1 N N N 28.254 64.412 8.633  4.156  1.167  0.130  H71  MSN 22 
MSN H72  2H7  H 0 1 N N N 29.056 65.214 10.026 2.583  1.980  0.314  H72  MSN 23 
MSN H73  3H7  H 0 1 N N N 27.453 65.792 9.458  3.112  0.781  1.519  H73  MSN 24 
# 
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 
MSN C5 N5   SING N N 1  
MSN C5 C4   SING N N 2  
MSN C5 C1   SING N N 3  
MSN C5 H5   SING N N 4  
MSN N5 HN51 SING N N 5  
MSN N5 HN52 SING N N 6  
MSN C4 O4   SING N N 7  
MSN C4 C3   SING N N 8  
MSN C4 H4   SING N N 9  
MSN O4 HO4  SING N N 10 
MSN C3 O3   SING N N 11 
MSN C3 C2   SING N N 12 
MSN C3 H3   SING N N 13 
MSN O3 HO3  SING N N 14 
MSN C2 O2   SING N N 15 
MSN C2 C1   SING N N 16 
MSN C2 H2   SING N N 17 
MSN O2 HO2  SING N N 18 
MSN C1 S6   SING N N 19 
MSN C1 H1   SING N N 20 
MSN S6 C7   SING N N 21 
MSN C7 H71  SING N N 22 
MSN C7 H72  SING N N 23 
MSN C7 H73  SING N N 24 
# 
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 
MSN SMILES           ACDLabs              10.04 "OC1C(O)C(N)C(SC)C1O"                                                                    
MSN SMILES_CANONICAL CACTVS               3.341 "CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O"                                            
MSN SMILES           CACTVS               3.341 "CS[CH]1[CH](N)[CH](O)[CH](O)[CH]1O"                                                     
MSN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)N"                                               
MSN SMILES           "OpenEye OEToolkits" 1.5.0 "CSC1C(C(C(C1O)O)O)N"                                                                    
MSN InChI            InChI                1.03  "InChI=1S/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+/m0/s1" 
MSN InChIKey         InChI                1.03  BLOFGONIVNXZME-YDMGZANHSA-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 
MSN "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3R,4S,5R)-4-amino-5-(methylsulfanyl)cyclopentane-1,2,3-triol" 
MSN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2R,3R,4S,5R)-4-amino-5-methylsulfanyl-cyclopentane-1,2,3-triol"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MSN "Create component"  2005-12-28 RCSB 
MSN "Modify descriptor" 2011-06-04 RCSB 
# 
