data_TTZ
# 
_chem_comp.id                                    TTZ 
_chem_comp.name                                  N-[(3AS,4R,5S,6S,6AS)-4,5,6-TRIHYDROXY-4-(HYDROXYMETHYL)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]THIAZOL-2-YL]-ALPHA-D-GLUCOPYRANOSYLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H22 N2 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-07 
_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                        382.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TTZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
TTZ O7     O7     O 0 1 N N N 18.281 51.298 13.399 -5.162 3.146  -0.460 O7     TTZ 1  
TTZ C7     C7     C 0 1 N N N 19.228 51.007 14.383 -5.496 4.457  -0.868 C7     TTZ 2  
TTZ C5     C5     C 0 1 N N S 19.810 49.616 14.236 -6.296 4.365  -2.173 C5     TTZ 3  
TTZ O5     O5     O 0 1 N N N 20.733 49.559 15.299 -7.497 3.649  -1.895 O5     TTZ 4  
TTZ C4     C4     C 0 1 N N S 18.828 48.450 14.400 -6.664 5.736  -2.762 C4     TTZ 5  
TTZ O4     O4     O 0 1 N N N 17.454 48.841 14.380 -6.984 6.698  -1.771 O4     TTZ 6  
TTZ C3     C3     C 0 1 N N S 19.100 47.478 13.240 -5.403 6.147  -3.516 C3     TTZ 7  
TTZ O3     O3     O 0 1 N N N 18.930 46.098 13.574 -5.724 7.116  -4.503 O3     TTZ 8  
TTZ C2     C2     C 0 1 N N S 20.499 47.826 12.700 -4.925 4.846  -4.164 C2     TTZ 9  
TTZ S1     S1     S 0 1 N N N 20.608 47.647 10.929 -3.145 4.609  -4.036 S1     TTZ 10 
TTZ C6     C6     C 0 1 N N R 20.583 49.330 12.942 -5.554 3.702  -3.356 C6     TTZ 11 
TTZ N1     N1     N 0 1 N N N 19.954 49.906 11.726 -4.553 2.721  -2.911 N1     TTZ 12 
TTZ C1     C1     C 0 1 N N N 19.817 49.148 10.731 -3.348 3.083  -3.203 C1     TTZ 13 
TTZ "N1'"  "N1'"  N 0 1 N N N 19.036 49.519 9.689  -2.205 2.394  -2.924 "N1'"  TTZ 14 
TTZ "C1'"  "C1'"  C 0 1 N N S 18.220 50.712 9.622  -2.258 1.120  -2.234 "C1'"  TTZ 15 
TTZ "C2'"  "C2'"  C 0 1 N N R 16.719 50.361 9.539  -0.864 0.539  -1.992 "C2'"  TTZ 16 
TTZ "O2'"  "O2'"  O 0 1 N N N 16.356 49.479 10.600 -0.013 1.502  -1.380 "O2'"  TTZ 17 
TTZ "O5'"  "O5'"  O 0 1 N N N 18.597 51.512 8.472  -3.083 0.174  -2.920 "O5'"  TTZ 18 
TTZ "C5'"  "C5'"  C 0 1 N N R 18.248 51.000 7.179  -2.566 -0.241 -4.190 "C5'"  TTZ 19 
TTZ "C6'"  "C6'"  C 0 1 N N N 18.617 52.052 6.139  -3.586 -1.206 -4.790 "C6'"  TTZ 20 
TTZ "O6'"  "O6'"  O 0 1 N N N 20.046 52.180 6.066  -4.831 -0.541 -4.889 "O6'"  TTZ 21 
TTZ "C4'"  "C4'"  C 0 1 N N S 16.752 50.722 7.112  -1.184 -0.888 -4.036 "C4'"  TTZ 22 
TTZ "O4'"  "O4'"  O 0 1 N N N 16.374 50.298 5.806  -0.621 -1.162 -5.316 "O4'"  TTZ 23 
TTZ "C3'"  "C3'"  C 0 1 N N S 16.344 49.733 8.202  -0.224 0.035  -3.284 "C3'"  TTZ 24 
TTZ "O3'"  "O3'"  O 0 1 N N N 14.961 49.505 8.133  0.954  -0.709 -2.962 "O3'"  TTZ 25 
TTZ H7     H7     H 0 1 N N N 17.916 52.170 13.491 -5.841 2.861  0.177  H7     TTZ 26 
TTZ H7C1   1H7C   H 0 0 N N N 18.805 51.159 15.404 -6.102 4.935  -0.102 H7C1   TTZ 27 
TTZ H7C2   2H7C   H 0 0 N N N 20.033 51.778 14.405 -4.587 5.029  -1.038 H7C2   TTZ 28 
TTZ H5     H5     H 0 1 N N N 21.098 48.687 15.207 -8.214 4.302  -1.900 H5     TTZ 29 
TTZ H4     H4     H 0 1 N N N 18.993 47.990 15.402 -7.529 5.667  -3.432 H4     TTZ 30 
TTZ H6     H6     H 0 1 N N N 21.603 49.757 13.081 -6.278 3.175  -3.992 H6     TTZ 31 
TTZ HA     HA     H 0 1 N N N 16.845 48.118 14.482 -7.548 6.254  -1.116 HA     TTZ 32 
TTZ H3     H3     H 0 1 N N N 18.333 47.612 12.442 -4.669 6.598  -2.838 H3     TTZ 33 
TTZ HB     HB     H 0 1 N N N 19.098 45.498 12.857 -4.896 7.567  -4.734 HB     TTZ 34 
TTZ H2     H2     H 0 1 N N N 21.275 47.180 13.174 -5.212 4.782  -5.219 H2     TTZ 35 
TTZ "H1'"  "H1'"  H 0 1 N N N 18.413 48.733 9.501  -1.350 2.805  -3.215 "H1'"  TTZ 36 
TTZ HC     HC     H 0 1 N N N 18.393 51.296 10.556 -2.729 1.311  -1.264 HC     TTZ 37 
TTZ "H2'"  "H2'"  H 0 1 N N N 16.156 51.319 9.634  -0.944 -0.303 -1.293 "H2'"  TTZ 38 
TTZ HD     HD     H 0 1 N N N 15.432 49.263 10.549 0.410  1.996  -2.100 HD     TTZ 39 
TTZ "H3'"  "H3'"  H 0 1 N N N 16.860 48.753 8.077  0.105  0.867  -3.916 "H3'"  TTZ 40 
TTZ "H5'"  "H5'"  H 0 1 N N N 18.795 50.048 6.986  -2.510 0.622  -4.864 "H5'"  TTZ 41 
TTZ "H6'1" "1H6'" H 0 0 N N N 18.117 53.029 6.335  -3.693 -2.080 -4.147 "H6'1" TTZ 42 
TTZ "H6'2" "2H6'" H 0 0 N N N 18.163 51.836 5.144  -3.263 -1.517 -5.783 "H6'2" TTZ 43 
TTZ "H4'"  "H4'"  H 0 1 N N N 16.195 51.667 7.310  -1.266 -1.843 -3.503 "H4'"  TTZ 44 
TTZ "H6'"  "H6'"  H 0 1 N N N 20.276 52.835 5.418  -5.497 -1.117 -4.474 "H6'"  TTZ 45 
TTZ HE     HE     H 0 1 N N N 16.628 50.913 5.128  -0.735 -0.358 -5.847 HE     TTZ 46 
TTZ HF     HF     H 0 1 N N N 14.727 49.113 7.300  1.569  -0.578 -3.699 HF     TTZ 47 
# 
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 
TTZ O7    H7     SING N N 1  
TTZ O7    C7     SING N N 2  
TTZ C7    H7C1   SING N N 3  
TTZ C7    H7C2   SING N N 4  
TTZ C7    C5     SING N N 5  
TTZ C5    O5     SING N N 6  
TTZ C5    C4     SING N N 7  
TTZ C5    C6     SING N N 8  
TTZ O5    H5     SING N N 9  
TTZ C4    O4     SING N N 10 
TTZ C4    C3     SING N N 11 
TTZ C4    H4     SING N N 12 
TTZ O4    HA     SING N N 13 
TTZ C3    O3     SING N N 14 
TTZ C3    C2     SING N N 15 
TTZ C3    H3     SING N N 16 
TTZ O3    HB     SING N N 17 
TTZ C2    S1     SING N N 18 
TTZ C2    C6     SING N N 19 
TTZ C2    H2     SING N N 20 
TTZ S1    C1     SING N N 21 
TTZ C6    N1     SING N N 22 
TTZ C6    H6     SING N N 23 
TTZ N1    C1     DOUB N N 24 
TTZ C1    "N1'"  SING N N 25 
TTZ "N1'" "C1'"  SING N N 26 
TTZ "N1'" "H1'"  SING N N 27 
TTZ "C1'" "C2'"  SING N N 28 
TTZ "C1'" "O5'"  SING N N 29 
TTZ "C1'" HC     SING N N 30 
TTZ "C2'" "O2'"  SING N N 31 
TTZ "C2'" "C3'"  SING N N 32 
TTZ "C2'" "H2'"  SING N N 33 
TTZ "O2'" HD     SING N N 34 
TTZ "O5'" "C5'"  SING N N 35 
TTZ "C5'" "C6'"  SING N N 36 
TTZ "C5'" "C4'"  SING N N 37 
TTZ "C5'" "H5'"  SING N N 38 
TTZ "C6'" "O6'"  SING N N 39 
TTZ "C6'" "H6'1" SING N N 40 
TTZ "C6'" "H6'2" SING N N 41 
TTZ "O6'" "H6'"  SING N N 42 
TTZ "C4'" "O4'"  SING N N 43 
TTZ "C4'" "C3'"  SING N N 44 
TTZ "C4'" "H4'"  SING N N 45 
TTZ "O4'" HE     SING N N 46 
TTZ "C3'" "O3'"  SING N N 47 
TTZ "C3'" "H3'"  SING N N 48 
TTZ "O3'" HF     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 
TTZ SMILES           ACDLabs              10.04 OC2C(O)C(O)(C1N=C(SC12)NC3OC(CO)C(O)C(O)C3O)CO                                                                                                                            
TTZ InChI            InChI                1.02b InChI=1/C13H22N2O9S/c16-1-3-4(18)5(19)6(20)11(24-3)15-12-14-9-8(25-12)7(21)10(22)13(9,23)2-17/h3-11,16-23H,1-2H2,(H,14,15)/t3-,4-,5+,6-,7-,8-,9-,10+,11+,13+/m1/s1/f/h15H 
TTZ InChIKey         InChI                1.02b UISBBVOCYJQFAA-WARSPFBRDC                                                                                                                                                 
TTZ SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](NC2=N[C@@H]3[C@H](S2)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@H](O)[C@@H](O)[C@@H]1O                                                                                 
TTZ SMILES           CACTVS               3.341 OC[CH]1O[CH](NC2=N[CH]3[CH](S2)[CH](O)[CH](O)[C]3(O)CO)[CH](O)[CH](O)[CH]1O                                                                                               
TTZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)NC2=N[C@@H]3[C@H](S2)[C@H]([C@@H]([C@@]3(CO)O)O)O)O)O)O)O                                                                            
TTZ SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)NC2=NC3C(S2)C(C(C3(CO)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 
TTZ "SYSTEMATIC NAME" ACDLabs              10.04 N-[(3aS,4R,5S,6S,6aS)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazol-2-yl]-alpha-D-glucopyranosylamine                            
TTZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3aS,4R,5S,6S,6aS)-4-(hydroxymethyl)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazole-4,5,6-triol 
# 
