data_STZ
# 
_chem_comp.id                                    STZ 
_chem_comp.name                                  STREPTOZOTOCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H15 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-02 
_chem_comp.pdbx_modified_date                    2009-02-20 
_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                        265.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     STZ 
_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        2W4X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
STZ O3   O3   O 0 1 N N N -9.268  -12.181 11.221 0.429  2.495  0.703  O3   STZ 1  
STZ C3   C3   C 0 1 N N R -8.748  -11.016 10.586 0.936  1.375  -0.025 C3   STZ 2  
STZ C4   C4   C 0 1 N N S -7.961  -10.178 11.581 2.393  1.121  0.374  C4   STZ 3  
STZ O4   O4   O 0 1 N N N -8.868  -9.669  12.584 3.192  2.248  0.007  O4   STZ 4  
STZ C5   C5   C 0 1 N N R -7.212  -9.084  10.825 2.903  -0.126 -0.351 C5   STZ 5  
STZ C6   C6   C 0 1 N N N -6.448  -8.160  11.763 4.339  -0.421 0.088  C6   STZ 6  
STZ O6   O6   O 0 1 N N N -5.758  -8.927  12.753 4.855  -1.515 -0.674 O6   STZ 7  
STZ O5   O5   O 0 1 N N N -6.315  -9.668  9.857  2.067  -1.239 -0.027 O5   STZ 8  
STZ C1   C1   C 0 1 N N R -7.048  -10.363 8.864  0.703  -1.079 -0.420 C1   STZ 9  
STZ O1   O1   O 0 1 N N N -6.134  -10.962 7.973  -0.034 -2.253 -0.074 O1   STZ 10 
STZ C2   C2   C 0 1 N N R -7.842  -11.502 9.480  0.104  0.131  0.303  C2   STZ 11 
STZ N2   N2   N 0 1 N N N -8.635  -12.117 8.438  -1.276 0.334  -0.143 N2   STZ 12 
STZ CAM  CAM  C 0 1 N N N -9.468  -11.454 7.651  -2.281 -0.344 0.447  CAM  STZ 13 
STZ OAG  OAG  O 0 1 N N N -9.655  -10.259 7.729  -2.042 -1.123 1.347  OAG  STZ 14 
STZ NAN  NAN  N 0 1 N N N -10.125 -12.161 6.747  -3.551 -0.157 0.037  NAN  STZ 15 
STZ CAH  CAH  C 0 1 N N N -11.095 -11.652 5.797  -4.644 -0.895 0.677  CAH  STZ 16 
STZ NAO  NAO  N 0 1 N N N -9.871  -13.541 6.717  -3.806 0.670  -0.920 NAO  STZ 17 
STZ OAP  OAP  O 0 1 N N N -10.510 -14.203 5.925  -4.953 0.839  -1.290 OAP  STZ 18 
STZ H3   H3   H 0 1 N N N -9.384  -12.869 10.576 0.914  3.317  0.549  H3   STZ 19 
STZ HA   HA   H 0 1 N N N -9.557  -10.384 10.191 0.881  1.580  -1.094 HA   STZ 20 
STZ H4   H4   H 0 1 N N N -7.204  -10.777 12.108 2.454  0.968  1.452  H4   STZ 21 
STZ H2   H2   H 0 1 N N N -7.141  -12.226 9.921  0.119  -0.044 1.379  H2   STZ 22 
STZ HB   HB   H 0 1 N N N -8.403  -9.557  13.405 4.128  2.156  0.230  HB   STZ 23 
STZ H5   H5   H 0 1 N N N -7.963  -8.473  10.302 2.880  0.044  -1.428 H5   STZ 24 
STZ H61C H61C H 0 0 N N N -5.719  -7.576  11.183 4.957  0.461  -0.077 H61C STZ 25 
STZ H62C H62C H 0 0 N N N -7.159  -7.484  12.261 4.349  -0.679 1.147  H62C STZ 26 
STZ H6   H6   H 0 1 N N N -5.605  -9.805  12.424 5.763  -1.757 -0.448 H6   STZ 27 
STZ H1   H1   H 0 1 N N N -7.720  -9.648  8.368  0.651  -0.921 -1.497 H1   STZ 28 
STZ HC   HC   H 0 1 N N N -6.554  -11.097 7.131  0.291  -3.060 -0.497 HC   STZ 29 
STZ HD   HD   H 0 1 N N N -8.549  -13.104 8.304  -1.467 0.956  -0.862 HD   STZ 30 
STZ HAH1 HAH1 H 0 0 N N N -12.066 -11.523 6.297  -5.024 -0.319 1.521  HAH1 STZ 31 
STZ HAH2 HAH2 H 0 0 N N N -10.752 -10.682 5.407  -5.445 -1.056 -0.044 HAH2 STZ 32 
STZ HAH3 HAH3 H 0 0 N N N -11.203 -12.365 4.966  -4.274 -1.857 1.031  HAH3 STZ 33 
# 
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 
STZ O3  C3   SING N N 1  
STZ C3  C4   SING N N 2  
STZ C3  C2   SING N N 3  
STZ C4  O4   SING N N 4  
STZ C4  C5   SING N N 5  
STZ C5  C6   SING N N 6  
STZ C5  O5   SING N N 7  
STZ C6  O6   SING N N 8  
STZ O5  C1   SING N N 9  
STZ C1  O1   SING N N 10 
STZ C1  C2   SING N N 11 
STZ C2  N2   SING N N 12 
STZ N2  CAM  SING N N 13 
STZ CAM OAG  DOUB N N 14 
STZ CAM NAN  SING N N 15 
STZ NAN CAH  SING N N 16 
STZ NAN NAO  SING N N 17 
STZ NAO OAP  DOUB N N 18 
STZ O3  H3   SING N N 19 
STZ C3  HA   SING N N 20 
STZ C4  H4   SING N N 21 
STZ C2  H2   SING N N 22 
STZ O4  HB   SING N N 23 
STZ C5  H5   SING N N 24 
STZ C6  H61C SING N N 25 
STZ C6  H62C SING N N 26 
STZ O6  H6   SING N N 27 
STZ C1  H1   SING N N 28 
STZ O1  HC   SING N N 29 
STZ N2  HD   SING N N 30 
STZ CAH HAH1 SING N N 31 
STZ CAH HAH2 SING N N 32 
STZ CAH HAH3 SING N N 33 
# 
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 
STZ SMILES           ACDLabs              10.04 O=NN(C(=O)NC1C(O)C(O)C(OC1O)CO)C                                                                                           
STZ InChI            InChI                1.02b InChI=1/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7-/m1/s1/f/h9H 
STZ InChIKey         InChI                1.02b ZSJLQEPLLKMAKR-RZXZVSEMDC                                                                                                  
STZ SMILES_CANONICAL CACTVS               3.352 CN(N=O)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O                                                                     
STZ SMILES           CACTVS               3.352 CN(N=O)C(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                            
STZ SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)N=O                                                                     
STZ SMILES           "OpenEye OEToolkits" 1.6.1 CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=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 
STZ "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-2-{[methyl(nitroso)carbamoyl]amino}-beta-D-glucopyranose                        
STZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 1-methyl-1-nitroso-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea 
# 
