data_HT8 # _chem_comp.id HT8 _chem_comp.name "(5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-2-naphthalen-2-yl-8,9,10-tris(oxidanyl)-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 "C18 H18 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-18 _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 358.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HT8 _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 6QA6 _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 HT8 "C2'" C1 C 0 1 N N R 33.964 23.117 26.402 -2.262 1.425 -0.591 "C2'" HT8 1 HT8 "C3'" C2 C 0 1 N N S 32.796 22.575 25.585 -3.635 1.405 0.089 "C3'" HT8 2 HT8 "C4'" C3 C 0 1 N N S 32.534 21.113 25.910 -4.396 0.154 -0.360 "C4'" HT8 3 HT8 "C5'" C4 C 0 1 N N R 32.422 20.912 27.422 -3.570 -1.088 -0.015 "C5'" HT8 4 HT8 "O5'" O1 O 0 1 N N N 33.600 21.398 28.091 -2.293 -1.002 -0.654 "O5'" HT8 5 HT8 "C1'" C5 C 0 1 N N S 33.873 22.768 27.888 -1.521 0.130 -0.267 "C1'" HT8 6 HT8 N1 N1 N 0 1 N N N 35.163 23.112 28.524 -0.212 0.111 -0.928 N1 HT8 7 HT8 C2 C6 C 0 1 N N N 34.913 23.844 29.557 0.692 0.049 0.002 C2 HT8 8 HT8 N3 N2 N 0 1 N N N 33.617 24.166 29.658 0.152 0.022 1.267 N3 HT8 9 HT8 C4 C7 C 0 1 N N N 32.900 23.592 28.672 -1.197 0.068 1.209 C4 HT8 10 HT8 O4 O2 O 0 1 N N N 31.700 23.737 28.506 -1.978 0.061 2.137 O4 HT8 11 HT8 C5 C8 C 0 1 Y N N 35.925 24.328 30.502 2.146 0.012 -0.270 C5 HT8 12 HT8 C6 C9 C 0 1 Y N N 37.304 24.271 30.189 2.609 0.049 -1.596 C6 HT8 13 HT8 C7 C10 C 0 1 Y N N 38.236 24.739 31.071 3.938 0.015 -1.871 C7 HT8 14 HT8 C8 C11 C 0 1 Y N N 37.841 25.305 32.306 4.872 -0.058 -0.822 C8 HT8 15 HT8 C9 C12 C 0 1 Y N N 36.458 25.382 32.621 4.417 -0.096 0.521 C9 HT8 16 HT8 C10 C13 C 0 1 Y N N 35.521 24.884 31.690 3.040 -0.054 0.785 C10 HT8 17 HT8 C11 C14 C 0 1 Y N N 38.773 25.819 33.243 6.252 -0.095 -1.081 C11 HT8 18 HT8 C12 C15 C 0 1 Y N N 38.355 26.358 34.417 7.132 -0.166 -0.044 C12 HT8 19 HT8 C13 C16 C 0 1 Y N N 36.989 26.400 34.738 6.685 -0.203 1.275 C13 HT8 20 HT8 C14 C17 C 0 1 Y N N 36.062 25.940 33.861 5.356 -0.169 1.566 C14 HT8 21 HT8 "O2'" O3 O 0 1 N N N 34.017 24.539 26.311 -1.507 2.539 -0.112 "O2'" HT8 22 HT8 "O3'" O4 O 0 1 N N N 33.055 22.712 24.181 -4.371 2.572 -0.285 "O3'" HT8 23 HT8 "O4'" O5 O 0 1 N N N 31.329 20.706 25.252 -5.654 0.092 0.314 "O4'" HT8 24 HT8 "C6'" C18 C 0 1 N N N 32.301 19.464 27.828 -4.301 -2.340 -0.505 "C6'" HT8 25 HT8 "O6'" O6 O 0 1 N N N 33.247 18.645 27.134 -3.589 -3.504 -0.081 "O6'" HT8 26 HT8 H1 H1 H 0 1 N N N 34.894 22.686 26.003 -2.391 1.510 -1.670 H1 HT8 27 HT8 H2 H2 H 0 1 N N N 31.897 23.152 25.848 -3.507 1.385 1.171 H2 HT8 28 HT8 H3 H3 H 0 1 N N N 33.380 20.515 25.541 -4.561 0.194 -1.437 H3 HT8 29 HT8 H4 H4 H 0 1 N N N 31.537 21.457 27.783 -3.433 -1.146 1.064 H4 HT8 30 HT8 H5 H5 H 0 1 N N N 33.233 24.754 30.370 0.668 -0.023 2.087 H5 HT8 31 HT8 H6 H6 H 0 1 N N N 37.622 23.854 29.245 1.898 0.105 -2.407 H6 HT8 32 HT8 H7 H7 H 0 1 N N N 39.285 24.676 30.823 4.278 0.043 -2.896 H7 HT8 33 HT8 H8 H8 H 0 1 N N N 34.467 24.942 31.917 2.680 -0.078 1.803 H8 HT8 34 HT8 H9 H9 H 0 1 N N N 39.829 25.781 33.020 6.614 -0.068 -2.098 H9 HT8 35 HT8 H10 H10 H 0 1 N N N 39.080 26.758 35.110 8.192 -0.194 -0.248 H10 HT8 36 HT8 H11 H11 H 0 1 N N N 36.674 26.801 35.690 7.404 -0.260 2.079 H11 HT8 37 HT8 H12 H12 H 0 1 N N N 35.013 26.000 34.111 5.024 -0.198 2.593 H12 HT8 38 HT8 H13 H13 H 0 1 N N N 34.748 24.863 26.824 -1.920 3.397 -0.284 H13 HT8 39 HT8 H14 H14 H 0 1 N N N 33.219 23.625 23.976 -5.255 2.621 0.104 H14 HT8 40 HT8 H15 H15 H 0 1 N N N 31.154 19.793 25.447 -6.190 -0.677 0.078 H15 HT8 41 HT8 H16 H16 H 0 1 N N N 31.285 19.111 27.597 -5.308 -2.359 -0.088 H16 HT8 42 HT8 H17 H17 H 0 1 N N N 32.481 19.380 28.910 -4.359 -2.325 -1.593 H17 HT8 43 HT8 H18 H18 H 0 1 N N N 33.147 17.741 27.410 -3.996 -4.337 -0.357 H18 HT8 44 # # 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 HT8 "O3'" "C3'" SING N N 1 HT8 "O4'" "C4'" SING N N 2 HT8 "C3'" "C4'" SING N N 3 HT8 "C3'" "C2'" SING N N 4 HT8 "C4'" "C5'" SING N N 5 HT8 "O2'" "C2'" SING N N 6 HT8 "C2'" "C1'" SING N N 7 HT8 "O6'" "C6'" SING N N 8 HT8 "C5'" "C6'" SING N N 9 HT8 "C5'" "O5'" SING N N 10 HT8 "C1'" "O5'" SING N N 11 HT8 "C1'" N1 SING N N 12 HT8 "C1'" C4 SING N N 13 HT8 O4 C4 DOUB N N 14 HT8 N1 C2 DOUB N N 15 HT8 C4 N3 SING N N 16 HT8 C2 N3 SING N N 17 HT8 C2 C5 SING N N 18 HT8 C6 C5 DOUB Y N 19 HT8 C6 C7 SING Y N 20 HT8 C5 C10 SING Y N 21 HT8 C7 C8 DOUB Y N 22 HT8 C10 C9 DOUB Y N 23 HT8 C8 C9 SING Y N 24 HT8 C8 C11 SING Y N 25 HT8 C9 C14 SING Y N 26 HT8 C11 C12 DOUB Y N 27 HT8 C14 C13 DOUB Y N 28 HT8 C12 C13 SING Y N 29 HT8 "C2'" H1 SING N N 30 HT8 "C3'" H2 SING N N 31 HT8 "C4'" H3 SING N N 32 HT8 "C5'" H4 SING N N 33 HT8 N3 H5 SING N N 34 HT8 C6 H6 SING N N 35 HT8 C7 H7 SING N N 36 HT8 C10 H8 SING N N 37 HT8 C11 H9 SING N N 38 HT8 C12 H10 SING N N 39 HT8 C13 H11 SING N N 40 HT8 C14 H12 SING N N 41 HT8 "O2'" H13 SING N N 42 HT8 "O3'" H14 SING N N 43 HT8 "O4'" H15 SING N N 44 HT8 "C6'" H16 SING N N 45 HT8 "C6'" H17 SING N N 46 HT8 "O6'" H18 SING N N 47 # # 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 HT8 InChI InChI 1.03 "InChI=1S/C18H18N2O6/c21-8-12-13(22)14(23)15(24)18(26-12)17(25)19-16(20-18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-15,21-24H,8H2,(H,19,20,25)/t12-,13-,14+,15-,18+/m1/s1" HT8 InChIKey InChI 1.03 QSYAFZZRALZDHF-NSIVTLKISA-N HT8 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@]2(N=C(NC2=O)c3ccc4ccccc4c3)[C@H](O)[C@@H](O)[C@@H]1O" HT8 SMILES CACTVS 3.385 "OC[CH]1O[C]2(N=C(NC2=O)c3ccc4ccccc4c3)[CH](O)[CH](O)[CH]1O" HT8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)C3=N[C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)N3" HT8 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)C3=NC4(C(C(C(C(O4)CO)O)O)O)C(=O)N3" # _pdbx_chem_comp_identifier.comp_id HT8 _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)-2-naphthalen-2-yl-8,9,10-tris(oxidanyl)-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 HT8 "Create component" 2018-12-18 EBI HT8 "Initial release" 2019-06-26 RCSB ##