data_NT2
# 
_chem_comp.id                                    NT2 
_chem_comp.name                                  2,3,4,6-TETRA-O-SULFOHEXOPYRANOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 O18 S4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-20 
_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                        500.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NT2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1SR5 
_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 
NT2 S81  S81  S 0 1 N N N 53.530 -8.006 -2.054 1.304  -1.111 -2.304 S81  NT2 1  
NT2 O82  O82  O 0 1 N N N 53.820 -7.054 -1.111 0.541  0.287  -1.947 O82  NT2 2  
NT2 C83  C83  C 0 1 N N N 54.616 -5.901 -1.471 -0.475 0.302  -0.940 C83  NT2 3  
NT2 C84  C84  C 0 1 N N N 55.727 -5.837 -0.342 -1.558 -0.718 -1.331 C84  NT2 4  
NT2 O85  O85  O 0 1 N N N 56.541 -4.637 -0.562 -2.351 -0.253 -2.431 O85  NT2 5  
NT2 C86  C86  C 0 1 N N N 56.503 -7.187 -0.666 -2.439 -1.157 -0.163 C86  NT2 6  
NT2 O87  O87  O 0 1 N N N 57.567 -6.949 -1.623 -1.617 -1.764 0.817  O87  NT2 7  
NT2 C8C  C8C  C 0 1 N N N 53.634 -4.715 -1.679 -0.999 1.740  -0.832 C8C  NT2 8  
NT2 O8D  O8D  O 0 1 N N N 53.109 -5.421 -2.792 -1.722 1.906  0.384  O8D  NT2 9  
NT2 C8I  C8I  C 0 1 N N N 54.596 -3.579 -2.124 -1.923 2.100  -1.998 C8I  NT2 10 
NT2 O8J  O8J  O 0 1 N N N 54.146 -2.296 -2.492 -1.147 2.274  -3.184 O8J  NT2 11 
NT2 C8O  C8O  C 0 1 N N N 55.988 -3.456 -1.321 -2.975 1.013  -2.228 C8O  NT2 12 
NT2 O8P  O8P  O 0 1 N N N 55.856 -2.314 -0.477 -3.753 1.372  -3.369 O8P  NT2 13 
NT2 S88  S88  S 0 1 N N N ?      ?      ?      -2.281 -2.341 2.198  S88  NT2 14 
NT2 O8A  O8A  O 0 1 N N N ?      ?      ?      -2.922 -1.229 2.877  O8A  NT2 15 
NT2 O8B  O8B  O 0 1 N N N ?      ?      ?      -3.037 -3.540 1.888  O8B  NT2 16 
NT2 O89  O89  O 0 1 N N N ?      ?      ?      -0.987 -2.780 3.089  O89  NT2 17 
NT2 O8Q  O8Q  O 0 1 N N N ?      ?      ?      1.953  -1.574 -1.091 O8Q  NT2 18 
NT2 O8R  O8R  O 0 1 N N N ?      ?      ?      0.387  -1.981 -3.017 O8R  NT2 19 
NT2 O8S  O8S  O 0 1 N N N ?      ?      ?      2.474  -0.656 -3.345 O8S  NT2 20 
NT2 S8E  S8E  S 0 1 N N N ?      ?      ?      -2.383 3.354  0.735  S8E  NT2 21 
NT2 O8F  O8F  O 0 1 N N N ?      ?      ?      -1.301 4.320  0.789  O8F  NT2 22 
NT2 O8G  O8G  O 0 1 N N N ?      ?      ?      -3.520 3.582  -0.138 O8G  NT2 23 
NT2 O8H  O8H  O 0 1 N N N ?      ?      ?      -2.947 3.162  2.253  O8H  NT2 24 
NT2 S8K  S8K  S 0 1 N N N ?      ?      ?      0.017  3.420  -3.230 S8K  NT2 25 
NT2 O8L  O8L  O 0 1 N N N ?      ?      ?      -0.624 4.701  -2.997 O8L  NT2 26 
NT2 O8M  O8M  O 0 1 N N N ?      ?      ?      1.127  2.998  -2.396 O8M  NT2 27 
NT2 O8N  O8N  O 0 1 N N N ?      ?      ?      0.518  3.396  -4.782 O8N  NT2 28 
NT2 H83  H83  H 0 1 N N N 55.177 -5.909 -2.435 -0.001 -0.005 -0.002 H83  NT2 29 
NT2 H84  H84  H 0 1 N N N 55.387 -5.766 0.718  -1.058 -1.621 -1.702 H84  NT2 30 
NT2 H861 1H86 H 0 0 N N N 55.810 -7.990 -1.010 -3.181 -1.877 -0.507 H861 NT2 31 
NT2 H862 2H86 H 0 0 N N N 56.882 -7.678 0.260  -2.939 -0.292 0.271  H862 NT2 32 
NT2 H8C  H8C  H 0 1 N N N 52.928 -4.290 -0.928 -0.152 2.436  -0.813 H8C  NT2 33 
NT2 H8I  H8I  H 0 1 N N N 54.738 -4.065 -3.117 -2.428 3.054  -1.810 H8I  NT2 34 
NT2 H8O  H8O  H 0 1 N N N 56.770 -3.379 -2.112 -3.663 0.946  -1.379 H8O  NT2 35 
NT2 H8P  H8P  H 0 1 N N N 55.508 -1.570 -0.955 -3.654 0.650  -4.008 H8P  NT2 36 
NT2 H89  H89  H 0 1 N N N -0.943 0.114  0.027  -0.342 -3.375 2.641  H89  NT2 37 
NT2 H8S  H8S  H 0 1 N N N -0.201 -0.660 -0.653 2.175  -0.125 -4.119 H8S  NT2 38 
NT2 H8H  H8H  H 0 1 N N N -0.944 0.096  0.050  -3.533 2.383  2.396  H8H  NT2 39 
NT2 H8N  H8N  H 0 1 N N N -0.948 0.040  0.044  0.775  2.512  -5.134 H8N  NT2 40 
# 
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 
NT2 S81 O82  SING N N 1  
NT2 S81 O8Q  DOUB N N 2  
NT2 S81 O8R  DOUB N N 3  
NT2 S81 O8S  SING N N 4  
NT2 O82 C83  SING N N 5  
NT2 C83 C84  SING N N 6  
NT2 C83 C8C  SING N N 7  
NT2 C83 H83  SING N N 8  
NT2 C84 O85  SING N N 9  
NT2 C84 C86  SING N N 10 
NT2 C84 H84  SING N N 11 
NT2 O85 C8O  SING N N 12 
NT2 C86 O87  SING N N 13 
NT2 C86 H861 SING N N 14 
NT2 C86 H862 SING N N 15 
NT2 O87 S88  SING N N 16 
NT2 C8C O8D  SING N N 17 
NT2 C8C C8I  SING N N 18 
NT2 C8C H8C  SING N N 19 
NT2 O8D S8E  SING N N 20 
NT2 C8I O8J  SING N N 21 
NT2 C8I C8O  SING N N 22 
NT2 C8I H8I  SING N N 23 
NT2 O8J S8K  SING N N 24 
NT2 C8O O8P  SING N N 25 
NT2 C8O H8O  SING N N 26 
NT2 O8P H8P  SING N N 27 
NT2 S88 O8A  DOUB N N 28 
NT2 S88 O8B  DOUB N N 29 
NT2 S88 O89  SING N N 30 
NT2 O89 H89  SING N N 31 
NT2 O8S H8S  SING N N 32 
NT2 S8E O8F  DOUB N N 33 
NT2 S8E O8G  DOUB N N 34 
NT2 S8E O8H  SING N N 35 
NT2 O8H H8H  SING N N 36 
NT2 S8K O8L  DOUB N N 37 
NT2 S8K O8M  DOUB N N 38 
NT2 S8K O8N  SING N N 39 
NT2 O8N H8N  SING N N 40 
# 
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 
NT2 SMILES           ACDLabs              10.04 O=S(=O)(O)OCC1OC(O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O                                                                                                                                   
NT2 InChI            InChI                1.02b InChI=1/C6H12O18S4/c7-6-5(24-28(17,18)19)4(23-27(14,15)16)3(22-26(11,12)13)2(21-6)1-20-25(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t2-,3-,4+,5-,6+/m1/s1/f/h8,11,14,17H 
NT2 InChIKey         InChI                1.02b SPIXVQOXHJQNTH-BGSJWZDQDB                                                                                                                                                                      
NT2 SMILES_CANONICAL CACTVS               3.341 O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O                                                                                                      
NT2 SMILES           CACTVS               3.341 O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O                                                                                                            
NT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O                                                                                                         
NT2 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=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 
NT2 "SYSTEMATIC NAME" ACDLabs              10.04 2,3,4,6-tetra-O-sulfo-alpha-D-glucopyranose                                                
NT2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate" 
# 
