data_HTP
# 
_chem_comp.id                                    HTP 
_chem_comp.name                                  "4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H-[1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        202.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HTP 
_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        1AXR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
HTP C1  C1  C 0 1 Y N N 34.130 22.454 27.244 -0.080 -1.299 0.163  C1  HTP 1  
HTP C2  C2  C 0 1 N N S 34.015 22.875 25.792 -1.533 -0.941 0.324  C2  HTP 2  
HTP C3  C3  C 0 1 N N S 32.610 22.460 25.276 -1.750 0.462  -0.261 C3  HTP 3  
HTP C4  C4  C 0 1 N N R 32.349 20.999 25.610 -0.661 1.397  0.274  C4  HTP 4  
HTP C5  C5  C 0 1 N N R 32.153 20.853 27.140 0.695  0.990  -0.311 C5  HTP 5  
HTP C6  C6  C 0 1 N N N 32.040 19.428 27.618 1.811  1.758  0.401  C6  HTP 6  
HTP C7  C7  C 0 1 Y N N 35.011 22.802 28.219 0.513  -2.551 0.270  C7  HTP 7  
HTP N17 N17 N 0 1 Y N N 33.646 21.276 29.117 1.991  -1.103 -0.176 N17 HTP 8  
HTP N18 N18 N 0 1 Y N N 34.738 22.104 29.332 1.795  -2.356 0.048  N18 HTP 9  
HTP N1  N1  N 1 1 Y N N 33.243 21.489 27.806 0.888  -0.451 -0.116 N1  HTP 10 
HTP O2  O2  O 0 1 N N N 34.297 24.249 25.561 -2.344 -1.886 -0.378 O2  HTP 11 
HTP O3  O3  O 0 1 N N N 32.588 22.628 23.883 -3.035 0.951  0.128  O3  HTP 12 
HTP O4  O4  O 0 1 N N N 31.245 20.437 24.922 -0.960 2.742  -0.105 O4  HTP 13 
HTP O6  O6  O 0 1 N N N 33.141 18.701 27.073 3.063  1.462  -0.220 O6  HTP 14 
HTP H2  H2  H 0 1 N N N 34.806 22.345 25.211 -1.798 -0.943 1.381  H2  HTP 15 
HTP H3  H3  H 0 1 N N N 31.824 23.087 25.758 -1.691 0.417  -1.348 H3  HTP 16 
HTP H4  H4  H 0 1 N N N 33.242 20.427 25.266 -0.624 1.326  1.362  H4  HTP 17 
HTP H5  H5  H 0 1 N N N 31.178 21.337 27.383 0.716  1.220  -1.376 H5  HTP 18 
HTP H61 1H6 H 0 1 N N N 31.973 19.346 28.728 1.845  1.460  1.449  H61 HTP 19 
HTP H62 2H6 H 0 1 N N N 31.053 18.966 27.377 1.616  2.828  0.334  H62 HTP 20 
HTP H7  H7  H 0 1 N N N 35.825 23.539 28.121 0.023  -3.488 0.489  H7  HTP 21 
HTP HN7 HN7 H 0 1 N N N 33.222 20.636 29.790 2.855  -0.706 -0.367 HN7 HTP 22 
HTP HO2 HO2 H 0 1 N N N 34.224 24.512 24.651 -2.175 -2.750 0.022  HO2 HTP 23 
HTP HO3 HO3 H 0 1 N N N 31.728 22.374 23.567 -3.689 0.335  -0.228 HO3 HTP 24 
HTP HO4 HO4 H 0 1 N N N 31.082 19.524 25.130 -1.819 2.958  0.283  HO4 HTP 25 
HTP HO6 HO6 H 0 1 N N N 33.069 17.802 27.374 3.738  1.964  0.258  HO6 HTP 26 
# 
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 
HTP C1  C2  SING N N 1  
HTP C1  C7  SING Y N 2  
HTP C1  N1  DOUB Y N 3  
HTP C2  C3  SING N N 4  
HTP C2  O2  SING N N 5  
HTP C2  H2  SING N N 6  
HTP C3  C4  SING N N 7  
HTP C3  O3  SING N N 8  
HTP C3  H3  SING N N 9  
HTP C4  C5  SING N N 10 
HTP C4  O4  SING N N 11 
HTP C4  H4  SING N N 12 
HTP C5  C6  SING N N 13 
HTP C5  N1  SING N N 14 
HTP C5  H5  SING N N 15 
HTP C6  O6  SING N N 16 
HTP C6  H61 SING N N 17 
HTP C6  H62 SING N N 18 
HTP C7  N18 DOUB Y N 19 
HTP C7  H7  SING N N 20 
HTP N17 N18 SING Y N 21 
HTP N17 N1  SING Y N 22 
HTP N17 HN7 SING N N 23 
HTP O2  HO2 SING N N 24 
HTP O3  HO3 SING N N 25 
HTP O4  HO4 SING N N 26 
HTP O6  HO6 SING N N 27 
# 
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 
HTP SMILES           ACDLabs              10.04 "OC2c1cnn[n+]1C(C(O)C2O)CO"                                                                         
HTP SMILES_CANONICAL CACTVS               3.341 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cn[nH][n+]12"                                                 
HTP SMILES           CACTVS               3.341 "OC[CH]1[CH](O)[CH](O)[CH](O)c2cn[nH][n+]12"                                                        
HTP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c2[n+]([nH]n1)[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO"                                                
HTP SMILES           "OpenEye OEToolkits" 1.5.0 "c1c2[n+]([nH]n1)C(C(C(C2O)O)O)CO"                                                                  
HTP InChI            InChI                1.03  "InChI=1S/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1/t4-,5+,6-,7-/m1/s1" 
HTP InChIKey         InChI                1.03  QTNWFPNNMUCBLD-XZBKPIIZSA-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 
HTP "SYSTEMATIC NAME" ACDLabs              10.04 "(4S,5S,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[1,5-a]pyridin-8-ium" 
HTP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[5,1-f]pyridin-8-ium-4,5,6-triol"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HTP "Create component"  1999-07-08 PDBJ 
HTP "Modify descriptor" 2011-06-04 RCSB 
# 
