data_KOT # _chem_comp.id KOT _chem_comp.name "1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H17 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;1-beta-D-glucosyl-4-phenyl-1H-1,2,3-triazole; 1-D-glucosyl-4-phenyl-1H-1,2,3-triazole; 1-glucosyl-4-phenyl-1H-1,2,3-triazole ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-05 _chem_comp.pdbx_modified_date 2020-07-17 _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 307.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KOT _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 3G2H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 KOT "1-beta-D-glucosyl-4-phenyl-1H-1,2,3-triazole" PDB ? 2 KOT "1-D-glucosyl-4-phenyl-1H-1,2,3-triazole" PDB ? 3 KOT "1-glucosyl-4-phenyl-1H-1,2,3-triazole" PDB ? # # 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 KOT C14 C14 C 0 1 Y N N 37.357 23.539 30.435 4.804 0.038 -1.056 C14 KOT 1 KOT C13 C13 C 0 1 Y N N 38.577 23.862 31.031 6.149 -0.069 -0.762 C13 KOT 2 KOT C12 C12 C 0 1 Y N N 38.673 24.976 31.862 6.560 -0.279 0.541 C12 KOT 3 KOT C11 C11 C 0 1 Y N N 37.559 25.771 32.104 5.628 -0.381 1.558 C11 KOT 4 KOT C10 C10 C 0 1 Y N N 36.339 25.452 31.503 4.281 -0.275 1.276 C10 KOT 5 KOT C9 C9 C 0 1 Y N N 36.239 24.333 30.669 3.861 -0.065 -0.035 C9 KOT 6 KOT C8 C8 C 0 1 Y N N 35.021 24.016 30.076 2.414 0.049 -0.345 C8 KOT 7 KOT C7 C7 C 0 1 Y N N 34.817 23.327 28.959 1.378 -0.024 0.541 C7 KOT 8 KOT N3 N3 N 0 1 Y N N 33.817 24.337 30.533 1.860 0.251 -1.554 N3 KOT 9 KOT N2 N2 N 0 1 Y N N 32.958 23.897 29.757 0.581 0.293 -1.422 N2 KOT 10 KOT N1 N1 N 0 1 Y N N 33.496 23.311 28.815 0.250 0.133 -0.189 N1 KOT 11 KOT C1 C1 C 0 1 N N R 32.690 22.676 27.770 -1.117 0.125 0.337 C1 KOT 12 KOT O5 O5 O 0 1 N N N 32.750 21.256 27.994 -1.823 -1.002 -0.187 O5 KOT 13 KOT C5 C5 C 0 1 N N R 31.702 20.601 27.251 -3.167 -1.119 0.284 C5 KOT 14 KOT C6 C6 C 0 1 N N N 31.666 19.138 27.685 -3.811 -2.370 -0.317 C6 KOT 15 KOT O6 O6 O 0 1 N N N 32.772 18.466 27.088 -3.137 -3.533 0.167 O6 KOT 16 KOT C4 C4 C 0 1 N N S 31.911 20.780 25.733 -3.964 0.119 -0.136 C4 KOT 17 KOT O4 O4 O 0 1 N N N 30.745 20.319 25.055 -5.292 0.030 0.382 O4 KOT 18 KOT C3 C3 C 0 1 N N S 32.108 22.263 25.377 -3.278 1.370 0.420 C3 KOT 19 KOT O3 O3 O 0 1 N N N 32.542 22.387 24.026 -3.974 2.535 -0.029 O3 KOT 20 KOT C2 C2 C 0 1 N N R 33.123 22.926 26.319 -1.832 1.413 -0.081 C2 KOT 21 KOT O2 O2 O 0 1 N N N 33.177 24.324 26.063 -1.161 2.538 0.489 O2 KOT 22 KOT H14 H14 H 0 1 N N N 37.281 22.674 29.793 4.484 0.205 -2.073 H14 KOT 23 KOT H13 H13 H 0 1 N N N 39.447 23.248 30.848 6.881 0.010 -1.552 H13 KOT 24 KOT H12 H12 H 0 1 N N N 39.619 25.223 32.321 7.613 -0.363 0.766 H12 KOT 25 KOT H11 H11 H 0 1 N N N 37.636 26.631 32.753 5.955 -0.545 2.575 H11 KOT 26 KOT H10 H10 H 0 1 N N N 35.472 26.070 31.682 3.554 -0.356 2.071 H10 KOT 27 KOT H7 H7 H 0 1 N N N 35.558 22.880 28.313 1.445 -0.177 1.608 H7 KOT 28 KOT H1 H1 H 0 1 N N N 31.689 23.123 27.857 -1.088 0.062 1.424 H1 KOT 29 KOT H5 H5 H 0 1 N N N 30.723 21.054 27.466 -3.165 -1.199 1.371 H5 KOT 30 KOT H61 H6 H 0 1 N N N 31.736 19.072 28.781 -4.861 -2.412 -0.029 H61 KOT 31 KOT H62 H6A H 0 1 N N N 30.723 18.672 27.365 -3.734 -2.331 -1.404 H62 KOT 32 KOT HO6 HO6 H 0 1 N Y N 32.593 18.316 26.167 -3.493 -4.365 -0.174 HO6 KOT 33 KOT H4 H4 H 0 1 N N N 32.804 20.212 25.433 -4.000 0.176 -1.224 H4 KOT 34 KOT HO4 HO4 H 0 1 N Y N 30.035 20.216 25.678 -5.855 0.782 0.154 HO4 KOT 35 KOT H3 H3 H 0 1 N N N 31.143 22.776 25.496 -3.286 1.337 1.510 H3 KOT 36 KOT HO3 HO3 H 0 1 N Y N 31.786 22.415 23.451 -3.594 3.366 0.287 HO3 KOT 37 KOT H2 H2 H 0 1 N N N 34.122 22.498 26.151 -1.825 1.497 -1.168 H2 KOT 38 KOT HO2 HO2 H 0 1 N Y N 33.189 24.797 26.887 -1.564 3.389 0.269 HO2 KOT 39 # # 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 KOT C14 C9 DOUB Y N 1 KOT C14 C13 SING Y N 2 KOT C14 H14 SING N N 3 KOT C13 C12 DOUB Y N 4 KOT C13 H13 SING N N 5 KOT C12 C11 SING Y N 6 KOT C12 H12 SING N N 7 KOT C10 C11 DOUB Y N 8 KOT C11 H11 SING N N 9 KOT C9 C10 SING Y N 10 KOT C10 H10 SING N N 11 KOT C8 C9 SING Y N 12 KOT C7 C8 DOUB Y N 13 KOT C8 N3 SING Y N 14 KOT N1 C7 SING Y N 15 KOT C7 H7 SING N N 16 KOT N2 N3 DOUB Y N 17 KOT N1 N2 SING Y N 18 KOT C1 N1 SING N N 19 KOT C2 C1 SING N N 20 KOT C1 O5 SING N N 21 KOT C1 H1 SING N N 22 KOT C5 O5 SING N N 23 KOT C4 C5 SING N N 24 KOT C5 C6 SING N N 25 KOT C5 H5 SING N N 26 KOT O6 C6 SING N N 27 KOT C6 H61 SING N N 28 KOT C6 H62 SING N N 29 KOT O6 HO6 SING N N 30 KOT O4 C4 SING N N 31 KOT C3 C4 SING N N 32 KOT C4 H4 SING N N 33 KOT O4 HO4 SING N N 34 KOT O3 C3 SING N N 35 KOT C3 C2 SING N N 36 KOT C3 H3 SING N N 37 KOT O3 HO3 SING N N 38 KOT O2 C2 SING N N 39 KOT C2 H2 SING N N 40 KOT O2 HO2 SING N N 41 # # 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 KOT SMILES ACDLabs 10.04 "n1nn(cc1c2ccccc2)C3OC(C(O)C(O)C3O)CO" KOT SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3ccccc3" KOT SMILES CACTVS 3.341 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(nn2)c3ccccc3" KOT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" KOT SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cn(nn2)C3C(C(C(C(O3)CO)O)O)O" KOT InChI InChI 1.03 "InChI=1S/C14H17N3O5/c18-7-10-11(19)12(20)13(21)14(22-10)17-6-9(15-16-17)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2/t10-,11-,12+,13-,14-/m1/s1" KOT InChIKey InChI 1.03 SLCZDPXCZLKLKY-RKQHYHRCSA-N # # 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 KOT "SYSTEMATIC NAME" ACDLabs 10.04 "1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole" KOT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support KOT "CARBOHYDRATE ISOMER" D PDB ? KOT "CARBOHYDRATE RING" pyranose PDB ? KOT "CARBOHYDRATE ANOMER" beta PDB ? KOT "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KOT "Create component" 2009-02-05 RCSB KOT "Modify aromatic_flag" 2011-06-04 RCSB KOT "Modify descriptor" 2011-06-04 RCSB KOT "Other modification" 2020-07-03 RCSB KOT "Modify synonyms" 2020-07-17 RCSB KOT "Modify internal type" 2020-07-17 RCSB KOT "Modify linking type" 2020-07-17 RCSB KOT "Modify atom id" 2020-07-17 RCSB KOT "Modify component atom id" 2020-07-17 RCSB KOT "Modify leaving atom flag" 2020-07-17 RCSB ##