data_CS2
# 
_chem_comp.id                                    CS2 
_chem_comp.name                                  "D-MANNONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         D-MANNONATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        196.155 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CS2 
_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        2QJM 
_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 
CS2 C2   C2   C 0 1 N N S 15.766 56.684 68.291 1.652  -0.586 -0.289 C2   CS2 1  
CS2 C3   C3   C 0 1 N N S 14.968 57.531 69.292 0.433  0.212  0.177  C3   CS2 2  
CS2 O1A  O1A  O 0 1 N N N 16.567 55.196 69.942 3.163  1.353  -0.518 O1A  CS2 3  
CS2 C1   C1   C 0 1 N N N 16.057 55.270 68.813 2.909  0.168  0.060  C1   CS2 4  
CS2 O1B  O1B  O 0 1 N N N 15.768 54.292 68.086 3.688  -0.293 0.860  O1B  CS2 5  
CS2 O2   O2   O 0 1 N N N 15.042 56.630 67.062 1.665  -1.859 0.360  O2   CS2 6  
CS2 O3   O3   O 0 1 N N N 15.901 58.102 70.225 0.420  1.485  -0.472 O3   CS2 7  
CS2 C4   C4   C 0 1 N N R 14.084 58.673 68.715 -0.844 -0.554 -0.178 C4   CS2 8  
CS2 O4   O4   O 0 1 N N N 14.861 59.606 67.966 -0.852 -0.843 -1.577 O4   CS2 9  
CS2 C5   C5   C 0 1 N N R 13.296 59.465 69.811 -2.064 0.298  0.175  C5   CS2 10 
CS2 O5   O5   O 0 1 N N N 12.588 58.511 70.613 -2.055 0.587  1.574  O5   CS2 11 
CS2 C6   C6   C 0 1 N N N 12.248 60.455 69.277 -3.341 -0.468 -0.180 C6   CS2 12 
CS2 O6   O6   O 0 1 N N N 11.600 61.115 70.364 -4.476 0.371  0.040  O6   CS2 13 
CS2 H2   H2   H 0 1 N N N 16.746 57.160 68.138 1.602  -0.729 -1.369 H2   CS2 14 
CS2 H3   H3   H 0 1 N N N 14.246 56.834 69.742 0.483  0.355  1.256  H3   CS2 15 
CS2 HO1A HO1A H 0 0 N N N 16.704 54.284 70.169 3.982  1.800  -0.262 HO1A CS2 16 
CS2 HO2  HO2  H 0 1 N N N 14.110 56.618 67.243 1.709  -1.808 1.324  HO2  CS2 17 
CS2 HO3  HO3  H 0 1 N N N 16.740 58.228 69.798 0.376  1.434  -1.437 HO3  CS2 18 
CS2 H4   H4   H 0 1 N N N 13.357 58.165 68.064 -0.876 -1.486 0.386  H4   CS2 19 
CS2 HO4  HO4  H 0 1 N N N 15.034 60.374 68.498 -0.825 -0.058 -2.141 HO4  CS2 20 
CS2 H5   H5   H 0 1 N N N 14.047 60.055 70.357 -2.032 1.230  -0.389 H5   CS2 21 
CS2 HO5  HO5  H 0 1 N N N 12.431 57.724 70.105 -2.083 -0.198 2.138  HO5  CS2 22 
CS2 H61  1H6  H 0 1 N N N 12.745 61.203 68.642 -3.306 -0.766 -1.227 H61  CS2 23 
CS2 H62  2H6  H 0 1 N N N 11.498 59.905 68.690 -3.418 -1.356 0.448  H62  CS2 24 
CS2 HO6  HO6  H 0 1 N N N 11.456 60.496 71.070 -5.322 -0.050 -0.164 HO6  CS2 25 
# 
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 
CS2 C2  O2   SING N N 1  
CS2 C2  C1   SING N N 2  
CS2 C2  C3   SING N N 3  
CS2 C2  H2   SING N N 4  
CS2 C3  C4   SING N N 5  
CS2 C3  O3   SING N N 6  
CS2 C3  H3   SING N N 7  
CS2 O1A C1   SING N N 8  
CS2 O1A HO1A SING N N 9  
CS2 C1  O1B  DOUB N N 10 
CS2 O2  HO2  SING N N 11 
CS2 O3  HO3  SING N N 12 
CS2 C4  O4   SING N N 13 
CS2 C4  C5   SING N N 14 
CS2 C4  H4   SING N N 15 
CS2 O4  HO4  SING N N 16 
CS2 C5  C6   SING N N 17 
CS2 C5  O5   SING N N 18 
CS2 C5  H5   SING N N 19 
CS2 O5  HO5  SING N N 20 
CS2 C6  O6   SING N N 21 
CS2 C6  H61  SING N N 22 
CS2 C6  H62  SING N N 23 
CS2 O6  HO6  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 
CS2 SMILES           ACDLabs              10.04 O=C(O)C(O)C(O)C(O)C(O)CO                                                                          
CS2 InChI            InChI                1.02b InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1/f/h12H 
CS2 InChIKey         InChI                1.02b RGHNJXZEOKUKBD-AWZRZLTQDL                                                                         
CS2 SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O                                                        
CS2 SMILES           CACTVS               3.341 OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O                                                              
CS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O                                                      
CS2 SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(C(C(=O)O)O)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 
CS2 "SYSTEMATIC NAME" ACDLabs              10.04 "D-mannonic acid"                                   
CS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid" 
# 
