data_NTZ
# 
_chem_comp.id                                    NTZ 
_chem_comp.name                                  "NOJIRIMYCINE TETRAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_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                     1999-07-08 
_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                     NTZ 
_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        1NOJ 
_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 
NTZ C1  C1  C 0 1 Y N N 34.296 22.768 27.525 -1.308 0.164  -0.089 C1  NTZ 1  
NTZ C2  C2  C 0 1 N N S 34.231 23.182 26.080 -0.914 0.336  -1.534 C2  NTZ 2  
NTZ C3  C3  C 0 1 N N S 32.922 22.643 25.433 0.487  -0.260 -1.722 C3  NTZ 3  
NTZ C4  C4  C 0 1 N N R 32.648 21.201 25.826 1.410  0.266  -0.619 C4  NTZ 4  
NTZ C5  C5  C 0 1 N N R 32.442 21.055 27.360 0.992  -0.329 0.728  C5  NTZ 5  
NTZ C6  C6  C 0 1 N N N 32.445 19.613 27.820 1.748  0.373  1.857  C6  NTZ 6  
NTZ N1  N1  N 0 1 Y N N 33.467 21.786 28.039 -0.448 -0.135 0.907  N1  NTZ 7  
NTZ N17 N17 N 0 1 Y N N 33.873 21.699 29.364 -1.133 -0.202 1.989  N17 NTZ 8  
NTZ N18 N18 N 0 1 Y N N 34.908 22.606 29.614 -2.370 0.038  1.712  N18 NTZ 9  
NTZ N21 N21 N 0 1 Y N N 35.184 23.294 28.446 -2.491 0.264  0.446  N21 NTZ 10 
NTZ O2  O2  O 0 1 N N N 34.318 24.600 25.909 -1.846 -0.348 -2.373 O2  NTZ 11 
NTZ O3  O3  O 0 1 N N N 33.119 22.684 24.013 1.002  0.122  -2.999 O3  NTZ 12 
NTZ O4  O4  O 0 1 N N N 31.485 20.711 25.154 2.758  -0.108 -0.908 O4  NTZ 13 
NTZ O6  O6  O 0 1 N N N 33.442 18.858 27.130 1.351  -0.179 3.113  O6  NTZ 14 
NTZ H2  H2  H 0 1 N N N 35.116 22.737 25.568 -0.900 1.396  -1.787 H2  NTZ 15 
NTZ H3  H3  H 0 1 N N N 32.060 23.262 25.774 0.431  -1.347 -1.662 H3  NTZ 16 
NTZ H4  H4  H 0 1 N N N 33.540 20.603 25.525 1.338  1.353  -0.573 H4  NTZ 17 
NTZ H5  H5  H 0 1 N N N 31.435 21.466 27.606 1.221  -1.395 0.744  H5  NTZ 18 
NTZ H61 1H6 H 0 1 N N N 32.561 19.534 28.926 1.517  1.439  1.840  H61 NTZ 19 
NTZ H62 2H6 H 0 1 N N N 31.436 19.148 27.722 2.820  0.232  1.720  H62 NTZ 20 
NTZ HO2 HO2 H 0 1 N N N 34.277 24.861 24.996 -2.710 0.058  -2.222 HO2 NTZ 21 
NTZ HO3 HO3 H 0 1 N N N 32.320 22.355 23.618 0.392  -0.228 -3.662 HO3 NTZ 22 
NTZ HO4 HO4 H 0 1 N N N 31.313 19.809 25.399 2.981  0.285  -1.762 HO4 NTZ 23 
NTZ HO6 HO6 H 0 1 N N N 33.443 17.952 27.418 1.850  0.290  3.796  HO6 NTZ 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 
NTZ C1  C2  SING N N 1  
NTZ C1  N1  SING Y N 2  
NTZ C1  N21 DOUB Y N 3  
NTZ C2  C3  SING N N 4  
NTZ C2  O2  SING N N 5  
NTZ C2  H2  SING N N 6  
NTZ C3  C4  SING N N 7  
NTZ C3  O3  SING N N 8  
NTZ C3  H3  SING N N 9  
NTZ C4  C5  SING N N 10 
NTZ C4  O4  SING N N 11 
NTZ C4  H4  SING N N 12 
NTZ C5  C6  SING N N 13 
NTZ C5  N1  SING N N 14 
NTZ C5  H5  SING N N 15 
NTZ C6  O6  SING N N 16 
NTZ C6  H61 SING N N 17 
NTZ C6  H62 SING N N 18 
NTZ N1  N17 SING Y N 19 
NTZ N17 N18 DOUB Y N 20 
NTZ N18 N21 SING Y N 21 
NTZ O2  HO2 SING N N 22 
NTZ O3  HO3 SING N N 23 
NTZ O4  HO4 SING N N 24 
NTZ O6  HO6 SING N 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 
NTZ SMILES           ACDLabs              10.04 n1nnn2c1C(O)C(O)C(O)C2CO                                                                   
NTZ 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 
NTZ InChIKey         InChI                1.02b UCJXQRFJERKPOZ-SQOUGZDYBQ                                                                  
NTZ SMILES_CANONICAL CACTVS               3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn12                                                
NTZ SMILES           CACTVS               3.341 OC[CH]1[CH](O)[CH](O)[CH](O)c2nnnn12                                                       
NTZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H](c2n1nnn2)O)O)O)O                                               
NTZ 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 
NTZ "SYSTEMATIC NAME" ACDLabs              10.04 (5R,6R,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol           
NTZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R,6R,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,3,4]tetrazolo[5,1-f]pyridine-6,7,8-triol 
# 
