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 #