data_HTE # _chem_comp.id HTE _chem_comp.name "(5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-8,9,10-tris(oxidanyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-19 _chem_comp.pdbx_modified_date 2019-06-21 _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 308.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HTE _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 6QA8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HTE "C2'" C1 C 0 1 N N R 33.942 23.090 26.323 -1.156 1.411 -0.628 "C2'" HTE 1 HTE "C3'" C2 C 0 1 N N S 32.744 22.549 25.537 -2.564 1.444 -0.024 "C3'" HTE 2 HTE "C4'" C3 C 0 1 N N S 32.498 21.075 25.836 -3.330 0.197 -0.477 "C4'" HTE 3 HTE "C5'" C4 C 0 1 N N R 32.420 20.861 27.348 -2.554 -1.053 -0.052 "C5'" HTE 4 HTE "O5'" O1 O 0 1 N N N 33.629 21.322 27.978 -1.244 -1.015 -0.622 "O5'" HTE 5 HTE "C1'" C5 C 0 1 N N S 33.898 22.703 27.809 -0.466 0.110 -0.227 "C1'" HTE 6 HTE N1 N1 N 0 1 N N N 35.198 23.017 28.424 0.877 0.040 -0.815 N1 HTE 7 HTE C2 C6 C 0 1 N N N 35.015 23.819 29.427 1.727 -0.014 0.164 C2 HTE 8 HTE N3 N2 N 0 1 N N N 33.721 24.140 29.586 1.119 0.009 1.399 N3 HTE 9 HTE C4 C7 C 0 1 N N N 32.968 23.530 28.633 -0.223 0.085 1.265 C4 HTE 10 HTE O4 O2 O 0 1 N N N 31.766 23.649 28.506 -1.053 0.124 2.149 O4 HTE 11 HTE C5 C8 C 0 1 Y N N 36.108 24.321 30.269 3.193 -0.094 -0.026 C5 HTE 12 HTE C6 C9 C 0 1 Y N N 37.306 23.620 30.362 4.041 -0.150 1.080 C6 HTE 13 HTE C7 C10 C 0 1 Y N N 38.335 24.096 31.161 5.406 -0.224 0.895 C7 HTE 14 HTE C8 C11 C 0 1 Y N N 38.182 25.270 31.862 5.935 -0.244 -0.383 C8 HTE 15 HTE C9 C12 C 0 1 Y N N 36.998 25.973 31.776 5.099 -0.188 -1.484 C9 HTE 16 HTE C10 C13 C 0 1 Y N N 35.961 25.507 30.983 3.731 -0.120 -1.313 C10 HTE 17 HTE "O2'" O3 O 0 1 N N N 34.013 24.516 26.244 -0.400 2.521 -0.141 "O2'" HTE 18 HTE "C6'" C14 C 0 1 N N N 32.231 19.413 27.755 -3.289 -2.301 -0.544 "C6'" HTE 19 HTE "O4'" O4 O 0 1 N N N 31.278 20.659 25.204 -4.624 0.185 0.129 "O4'" HTE 20 HTE "O3'" O5 O 0 1 N N N 32.972 22.690 24.133 -3.249 2.615 -0.471 "O3'" HTE 21 HTE "O6'" O6 O 0 1 N N N 33.171 18.546 27.125 -2.630 -3.468 -0.049 "O6'" HTE 22 HTE H1 H1 H 0 1 N N N 34.855 22.657 25.889 -1.224 1.466 -1.714 H1 HTE 23 HTE H2 H2 H 0 1 N N N 31.850 23.119 25.829 -2.494 1.453 1.064 H2 HTE 24 HTE H3 H3 H 0 1 N N N 33.342 20.490 25.442 -3.435 0.209 -1.562 H3 HTE 25 HTE H4 H4 H 0 1 N N N 31.567 21.441 27.731 -2.477 -1.081 1.035 H4 HTE 26 HTE H5 H5 H 0 1 N N N 33.363 24.740 30.301 1.589 -0.024 2.247 H5 HTE 27 HTE H6 H6 H 0 1 N N N 37.435 22.701 29.810 3.629 -0.134 2.078 H6 HTE 28 HTE H7 H7 H 0 1 N N N 39.260 23.543 31.233 6.064 -0.267 1.751 H7 HTE 29 HTE H8 H8 H 0 1 N N N 38.987 25.641 32.479 7.004 -0.302 -0.522 H8 HTE 30 HTE H9 H9 H 0 1 N N N 36.878 26.892 32.330 5.517 -0.204 -2.480 H9 HTE 31 HTE H10 H10 H 0 1 N N N 35.038 26.064 30.919 3.079 -0.082 -2.173 H10 HTE 32 HTE H11 H11 H 0 1 N N N 34.763 24.824 26.739 -0.781 3.383 -0.360 H11 HTE 33 HTE H12 H12 H 0 1 N N N 31.215 19.097 27.475 -4.317 -2.284 -0.182 H12 HTE 34 HTE H13 H13 H 0 1 N N N 32.352 19.333 28.845 -3.288 -2.318 -1.634 H13 HTE 35 HTE H14 H14 H 0 1 N N N 31.122 19.740 25.389 -5.165 -0.578 -0.114 H14 HTE 36 HTE H15 H15 H 0 1 N N N 33.128 23.604 23.927 -4.151 2.697 -0.133 H15 HTE 37 HTE H16 H16 H 0 1 N N N 33.017 17.652 27.407 -3.043 -4.299 -0.322 H16 HTE 38 # # 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 HTE "O3'" "C3'" SING N N 1 HTE "O4'" "C4'" SING N N 2 HTE "C3'" "C4'" SING N N 3 HTE "C3'" "C2'" SING N N 4 HTE "C4'" "C5'" SING N N 5 HTE "O2'" "C2'" SING N N 6 HTE "C2'" "C1'" SING N N 7 HTE "O6'" "C6'" SING N N 8 HTE "C5'" "C6'" SING N N 9 HTE "C5'" "O5'" SING N N 10 HTE "C1'" "O5'" SING N N 11 HTE "C1'" N1 SING N N 12 HTE "C1'" C4 SING N N 13 HTE N1 C2 DOUB N N 14 HTE O4 C4 DOUB N N 15 HTE C4 N3 SING N N 16 HTE C2 N3 SING N N 17 HTE C2 C5 SING N N 18 HTE C5 C6 DOUB Y N 19 HTE C5 C10 SING Y N 20 HTE C6 C7 SING Y N 21 HTE C10 C9 DOUB Y N 22 HTE C7 C8 DOUB Y N 23 HTE C9 C8 SING Y N 24 HTE "C2'" H1 SING N N 25 HTE "C3'" H2 SING N N 26 HTE "C4'" H3 SING N N 27 HTE "C5'" H4 SING N N 28 HTE N3 H5 SING N N 29 HTE C6 H6 SING N N 30 HTE C7 H7 SING N N 31 HTE C8 H8 SING N N 32 HTE C9 H9 SING N N 33 HTE C10 H10 SING N N 34 HTE "O2'" H11 SING N N 35 HTE "C6'" H12 SING N N 36 HTE "C6'" H13 SING N N 37 HTE "O4'" H14 SING N N 38 HTE "O3'" H15 SING N N 39 HTE "O6'" H16 SING N N 40 # # 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 HTE InChI InChI 1.03 "InChI=1S/C14H16N2O6/c17-6-8-9(18)10(19)11(20)14(22-8)13(21)15-12(16-14)7-4-2-1-3-5-7/h1-5,8-11,17-20H,6H2,(H,15,16,21)/t8-,9-,10+,11-,14+/m1/s1" HTE InChIKey InChI 1.03 BCSCGCOVRJYILO-QEGBUVANSA-N HTE SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@]2(N=C(NC2=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O" HTE SMILES CACTVS 3.385 "OC[CH]1O[C]2(N=C(NC2=O)c3ccccc3)[CH](O)[CH](O)[CH]1O" HTE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=N[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)N2" HTE SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=NC3(C(C(C(C(O3)CO)O)O)O)C(=O)N2" # _pdbx_chem_comp_identifier.comp_id HTE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-8,9,10-tris(oxidanyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HTE "Create component" 2018-12-19 EBI HTE "Initial release" 2019-06-26 RCSB ##