data_HTW # _chem_comp.id HTW _chem_comp.name "(5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-2-naphthalen-1-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 2018-12-19 _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 358.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HTW _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 6QA7 _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 HTW "C2'" C1 C 0 1 N N R 33.995 23.091 26.435 -1.727 -0.544 1.403 "C2'" HTW 1 HTW "C3'" C2 C 0 1 N N S 32.804 22.549 25.639 -3.222 -0.797 1.181 "C3'" HTW 2 HTW "C4'" C3 C 0 1 N N S 32.571 21.078 25.951 -3.859 0.467 0.594 "C4'" HTW 3 HTW "C5'" C4 C 0 1 N N R 32.485 20.855 27.462 -3.141 0.834 -0.708 "C5'" HTW 4 HTW "O5'" O1 O 0 1 N N N 33.664 21.358 28.119 -1.750 1.031 -0.444 "O5'" HTW 5 HTW "C1'" C5 C 0 1 N N S 33.915 22.738 27.928 -1.088 -0.113 0.086 "C1'" HTW 6 HTW N1 N1 N 0 1 N N N 35.206 23.048 28.558 0.341 0.162 0.276 N1 HTW 7 HTW C2 C6 C 0 1 N N N 35.044 23.929 29.499 1.000 -0.669 -0.474 C2 HTW 8 HTW N3 N2 N 0 1 N N N 33.756 24.292 29.602 0.174 -1.513 -1.184 N3 HTW 9 HTW C4 C7 C 0 1 N N N 32.987 23.608 28.716 -1.122 -1.250 -0.909 C4 HTW 10 HTW "C6'" C8 C 0 1 N N N 32.364 19.396 27.848 -3.741 2.122 -1.275 "C6'" HTW 11 HTW "O6'" O2 O 0 1 N N N 33.241 18.567 27.080 -3.152 2.401 -2.547 "O6'" HTW 12 HTW "O4'" O3 O 0 1 N N N 31.357 20.657 25.327 -5.241 0.223 0.325 "O4'" HTW 13 HTW "O3'" O4 O 0 1 N N N 33.027 22.687 24.231 -3.844 -1.110 2.429 "O3'" HTW 14 HTW "O2'" O5 O 0 1 N N N 34.086 24.513 26.320 -1.103 -1.743 1.867 "O2'" HTW 15 HTW O4 O6 O 0 1 N N N 31.781 23.729 28.594 -2.100 -1.806 -1.362 O4 HTW 16 HTW C5 C9 C 0 1 Y N N 36.169 24.472 30.276 2.474 -0.705 -0.558 C5 HTW 17 HTW C10 C10 C 0 1 Y N N 36.070 24.896 31.657 3.253 0.268 0.116 C10 HTW 18 HTW C9 C11 C 0 1 Y N N 37.242 25.398 32.310 4.665 0.211 0.021 C9 HTW 19 HTW C8 C12 C 0 1 Y N N 38.457 25.470 31.592 5.268 -0.806 -0.740 C8 HTW 20 HTW C7 C13 C 0 1 Y N N 38.527 25.073 30.297 4.497 -1.729 -1.379 C7 HTW 21 HTW C6 C14 C 0 1 Y N N 37.388 24.573 29.641 3.110 -1.693 -1.292 C6 HTW 22 HTW C14 C15 C 0 1 Y N N 34.879 24.841 32.429 2.653 1.283 0.874 C14 HTW 23 HTW C13 C16 C 0 1 Y N N 34.848 25.261 33.731 3.434 2.202 1.508 C13 HTW 24 HTW C12 C17 C 0 1 Y N N 36.005 25.751 34.352 4.823 2.148 1.416 C12 HTW 25 HTW C11 C18 C 0 1 Y N N 37.173 25.818 33.661 5.439 1.176 0.689 C11 HTW 26 HTW H1 H1 H 0 1 N N N 34.910 22.635 26.029 -1.597 0.244 2.145 H1 HTW 27 HTW H2 H2 H 0 1 N N N 31.906 23.114 25.930 -3.352 -1.627 0.488 H2 HTW 28 HTW H3 H3 H 0 1 N N N 33.417 20.496 25.558 -3.764 1.287 1.305 H3 HTW 29 HTW H4 H4 H 0 1 N N N 31.600 21.389 27.839 -3.264 0.027 -1.430 H4 HTW 30 HTW H5 H5 H 0 1 N N N 33.409 24.975 30.245 0.481 -2.199 -1.797 H5 HTW 31 HTW H6 H6 H 0 1 N N N 31.327 19.068 27.680 -4.818 2.001 -1.392 H6 HTW 32 HTW H7 H7 H 0 1 N N N 32.615 19.288 28.914 -3.539 2.948 -0.593 H7 HTW 33 HTW H8 H8 H 0 1 N N N 33.138 17.662 27.349 -3.486 3.206 -2.967 H8 HTW 34 HTW H9 H9 H 0 1 N N N 31.204 19.739 25.517 -5.708 0.983 -0.049 H9 HTW 35 HTW H10 H10 H 0 1 N N N 33.174 23.602 24.021 -4.795 -1.275 2.364 H10 HTW 36 HTW H11 H11 H 0 1 N N N 34.831 24.825 26.821 -1.460 -2.075 2.701 H11 HTW 37 HTW H12 H12 H 0 1 N N N 39.343 25.847 32.082 6.344 -0.855 -0.817 H12 HTW 38 HTW H13 H13 H 0 1 N N N 39.465 25.141 29.766 4.972 -2.506 -1.961 H13 HTW 39 HTW H14 H14 H 0 1 N N N 37.471 24.259 28.611 2.523 -2.440 -1.804 H14 HTW 40 HTW H15 H15 H 0 1 N N N 33.976 24.458 31.977 1.578 1.337 0.954 H15 HTW 41 HTW H16 H16 H 0 1 N N N 33.923 25.214 34.286 2.969 2.983 2.091 H16 HTW 42 HTW H17 H17 H 0 1 N N N 35.968 26.076 35.381 5.419 2.888 1.928 H17 HTW 43 HTW H18 H18 H 0 1 N N N 38.060 26.196 34.148 6.517 1.146 0.626 H18 HTW 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 HTW "O3'" "C3'" SING N N 1 HTW "O4'" "C4'" SING N N 2 HTW "C3'" "C4'" SING N N 3 HTW "C3'" "C2'" SING N N 4 HTW "C4'" "C5'" SING N N 5 HTW "O2'" "C2'" SING N N 6 HTW "C2'" "C1'" SING N N 7 HTW "O6'" "C6'" SING N N 8 HTW "C5'" "C6'" SING N N 9 HTW "C5'" "O5'" SING N N 10 HTW "C1'" "O5'" SING N N 11 HTW "C1'" N1 SING N N 12 HTW "C1'" C4 SING N N 13 HTW N1 C2 DOUB N N 14 HTW O4 C4 DOUB N N 15 HTW C4 N3 SING N N 16 HTW C2 N3 SING N N 17 HTW C2 C5 SING N N 18 HTW C6 C5 DOUB Y N 19 HTW C6 C7 SING Y N 20 HTW C5 C10 SING Y N 21 HTW C7 C8 DOUB Y N 22 HTW C8 C9 SING Y N 23 HTW C10 C9 DOUB Y N 24 HTW C10 C14 SING Y N 25 HTW C9 C11 SING Y N 26 HTW C14 C13 DOUB Y N 27 HTW C11 C12 DOUB Y N 28 HTW C13 C12 SING Y N 29 HTW "C2'" H1 SING N N 30 HTW "C3'" H2 SING N N 31 HTW "C4'" H3 SING N N 32 HTW "C5'" H4 SING N N 33 HTW N3 H5 SING N N 34 HTW "C6'" H6 SING N N 35 HTW "C6'" H7 SING N N 36 HTW "O6'" H8 SING N N 37 HTW "O4'" H9 SING N N 38 HTW "O3'" H10 SING N N 39 HTW "O2'" H11 SING N N 40 HTW C8 H12 SING N N 41 HTW C7 H13 SING N N 42 HTW C6 H14 SING N N 43 HTW C14 H15 SING N N 44 HTW C13 H16 SING N N 45 HTW C12 H17 SING N N 46 HTW C11 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 HTW 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)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-15,21-24H,8H2,(H,19,20,25)/t12-,13-,14+,15-,18+/m1/s1" HTW InChIKey InChI 1.03 VIYRJCLPOZQRSZ-NSIVTLKISA-N HTW SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@]2(N=C(NC2=O)c3cccc4ccccc34)[C@H](O)[C@@H](O)[C@@H]1O" HTW SMILES CACTVS 3.385 "OC[CH]1O[C]2(N=C(NC2=O)c3cccc4ccccc34)[CH](O)[CH](O)[CH]1O" HTW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2C3=N[C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)N3" HTW SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2C3=NC4(C(C(C(C(O4)CO)O)O)O)C(=O)N3" # _pdbx_chem_comp_identifier.comp_id HTW _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-1-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 HTW "Create component" 2018-12-19 EBI HTW "Initial release" 2019-06-26 RCSB ##