data_GTZ
# 
_chem_comp.id                                    GTZ 
_chem_comp.name                                  "(5R, 6S, 7S, 8S)-5-HYDROXYMETHYL-6,7,8-TRIHYDROXY-TETRAZOLO[1,5-A]PIPERIDINE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H10 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-02 
_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                        202.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GTZ 
_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        1JZ6 
_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 
GTZ C1  C1  C 0 1 Y N N 10.054 -27.901 21.256 -1.156 0.153  -0.273 C1  GTZ 1  
GTZ C2  C2  C 0 1 N N S 8.947  -28.742 20.723 -0.564 0.225  -1.657 C2  GTZ 2  
GTZ C3  C3  C 0 1 N N S 8.100  -29.251 21.910 0.768  -0.535 -1.646 C3  GTZ 3  
GTZ C4  C4  C 0 1 N N S 9.019  -29.801 23.065 1.599  -0.078 -0.444 C4  GTZ 4  
GTZ C5  C5  C 0 1 N N R 9.701  -28.586 23.707 0.944  -0.572 0.850  C5  GTZ 5  
GTZ C6  C6  C 0 1 N N N 10.774 -28.935 24.737 1.629  0.080  2.052  C6  GTZ 6  
GTZ N1  N1  N 0 1 Y N N 10.906 -27.130 20.565 -2.378 0.409  0.100  N1  GTZ 7  
GTZ O2  O2  O 0 1 N N N 8.219  -28.054 19.685 -1.456 -0.377 -2.596 O2  GTZ 8  
GTZ O3  O3  O 0 1 N N N 7.404  -30.316 21.267 1.484  -0.262 -2.853 O3  GTZ 9  
GTZ O4  O4  O 0 1 N N N 9.991  -30.690 22.463 1.668  1.348  -0.428 O4  GTZ 10 
GTZ N5  N5  N 0 1 Y N N 10.357 -27.858 22.582 -0.473 -0.207 0.834  N5  GTZ 11 
GTZ O6  O6  O 0 1 N N N 10.186 -29.482 25.842 1.012  -0.377 3.258  O6  GTZ 12 
GTZ NA  NA  N 0 1 Y N N 11.420 -27.023 22.761 -1.294 -0.154 1.818  NA  GTZ 13 
GTZ NB  NB  N 0 1 Y N N 11.740 -26.595 21.555 -2.447 0.217  1.376  NB  GTZ 14 
GTZ H2  H2  H 0 1 N N N 9.341  -29.648 20.206 -0.391 1.266  -1.929 H2  GTZ 15 
GTZ H3  H3  H 0 1 N N N 7.455  -28.483 22.397 0.577  -1.605 -1.571 H3  GTZ 16 
GTZ H4  H4  H 0 1 N N N 8.452  -30.363 23.843 2.606  -0.489 -0.521 H4  GTZ 17 
GTZ H5  H5  H 0 1 N N N 8.930  -27.998 24.258 1.042  -1.656 0.918  H5  GTZ 18 
GTZ H61 1H6 H 0 1 N N N 11.414 -28.058 24.991 1.530  1.163  1.982  H61 GTZ 19 
GTZ H62 2H6 H 0 1 N N N 11.567 -29.594 24.312 2.685  -0.188 2.060  H62 GTZ 20 
GTZ HO2 HO2 H 0 1 N N N 7.513  -28.591 19.345 -2.277 0.131  -2.568 HO2 GTZ 21 
GTZ HO3 HO3 H 0 1 N N N 6.883  -30.629 21.997 0.927  -0.565 -3.583 HO3 GTZ 22 
GTZ HO4 HO4 H 0 1 N N N 10.545 -31.022 23.160 2.085  1.618  -1.258 HO4 GTZ 23 
GTZ HO6 HO6 H 0 1 N N N 10.853 -29.699 26.483 1.472  0.057  3.989  HO6 GTZ 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 
GTZ C1 C2  SING N N 1  
GTZ C1 N1  DOUB Y N 2  
GTZ C1 N5  SING Y N 3  
GTZ C2 C3  SING N N 4  
GTZ C2 O2  SING N N 5  
GTZ C2 H2  SING N N 6  
GTZ C3 C4  SING N N 7  
GTZ C3 O3  SING N N 8  
GTZ C3 H3  SING N N 9  
GTZ C4 C5  SING N N 10 
GTZ C4 O4  SING N N 11 
GTZ C4 H4  SING N N 12 
GTZ C5 C6  SING N N 13 
GTZ C5 N5  SING N N 14 
GTZ C5 H5  SING N N 15 
GTZ C6 O6  SING N N 16 
GTZ C6 H61 SING N N 17 
GTZ C6 H62 SING N N 18 
GTZ N1 NB  SING Y N 19 
GTZ O2 HO2 SING N N 20 
GTZ O3 HO3 SING N N 21 
GTZ O4 HO4 SING N N 22 
GTZ N5 NA  SING Y N 23 
GTZ O6 HO6 SING N N 24 
GTZ NA NB  DOUB Y N 25 
# 
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 
GTZ SMILES           ACDLabs              10.04 n1nnn2c1C(O)C(O)C(O)C2CO                                                                   
GTZ InChI            InChI                1.02b InChI=1/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3+,4+,5-/m1/s1 
GTZ InChIKey         InChI                1.02b UCJXQRFJERKPOZ-MGCNEYSABL                                                                  
GTZ SMILES_CANONICAL CACTVS               3.341 OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)c2nnnn12                                                 
GTZ SMILES           CACTVS               3.341 OC[CH]1[CH](O)[CH](O)[CH](O)c2nnnn12                                                       
GTZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@@H]([C@@H]([C@H](c2n1nnn2)O)O)O)O                                              
GTZ SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(c2n1nnn2)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 
GTZ "SYSTEMATIC NAME" ACDLabs              10.04 (5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol           
GTZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,3,4]tetrazolo[5,1-f]pyridine-6,7,8-triol 
# 
