data_L3U # _chem_comp.id L3U _chem_comp.name "[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H26 N4 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-17 _chem_comp.pdbx_modified_date 2019-04-12 _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 450.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L3U _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 6Q8B _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 L3U N N1 N 0 1 N N N -0.503 -3.162 -28.591 -2.692 2.607 -0.665 N L3U 1 L3U CA C1 C 0 1 N N S -1.596 -2.170 -28.509 -3.348 1.513 0.063 CA L3U 2 L3U C C2 C 0 1 N N N -2.809 -2.880 -27.879 -2.981 0.196 -0.572 C L3U 3 L3U O O1 O 0 1 N N N -3.854 -2.331 -27.535 -2.566 0.167 -1.711 O L3U 4 L3U CB C3 C 0 1 N N N -1.925 -1.594 -29.886 -4.865 1.701 0.008 CB L3U 5 L3U CG C4 C 0 1 N N N -0.885 -0.600 -30.396 -5.245 2.998 0.724 CG L3U 6 L3U CD1 C5 C 0 1 N N N -0.859 0.614 -29.481 -6.741 3.261 0.544 CD1 L3U 7 L3U CD2 C6 C 0 1 N N N -1.202 -0.195 -31.825 -4.925 2.870 2.215 CD2 L3U 8 L3U "C1'" C7 C 0 1 N N R -8.282 -5.371 -29.460 2.776 -0.935 -0.065 "C1'" L3U 9 L3U C2 C8 C 0 1 N N N -10.457 -6.113 -28.697 4.159 0.991 -0.603 C2 L3U 10 L3U "C2'" C9 C 0 1 N N R -7.722 -4.015 -29.064 2.829 -1.552 1.356 "C2'" L3U 11 L3U "C3'" C10 C 0 1 N N S -6.547 -3.901 -30.045 1.933 -2.804 1.199 "C3'" L3U 12 L3U C3U C11 C 0 1 N N N -12.689 -6.676 -27.907 5.649 2.813 -1.221 C3U L3U 13 L3U C4 C12 C 0 1 N N N -10.768 -6.941 -26.392 3.606 3.162 0.058 C4 L3U 14 L3U "C4'" C13 C 0 1 N N R -6.075 -5.352 -30.193 1.066 -2.496 -0.038 "C4'" L3U 15 L3U C5 C14 C 0 1 N N N -9.352 -6.818 -26.213 2.437 2.663 0.682 C5 L3U 16 L3U "C5'" C15 C 0 1 N N N -4.790 -5.675 -29.469 -0.416 -2.540 0.341 "C5'" L3U 17 L3U C6 C16 C 0 1 N N N -8.579 -6.344 -27.202 2.182 1.338 0.634 C6 L3U 18 L3U N1 N2 N 0 1 N N N -9.113 -5.984 -28.412 3.053 0.503 -0.013 N1 L3U 19 L3U N3 N3 N 0 1 N N N -11.248 -6.578 -27.655 4.438 2.307 -0.571 N3 L3U 20 L3U N3S N4 N 0 1 N N N -2.664 -4.280 -27.647 -3.115 -0.949 0.126 N3S L3U 21 L3U O1S O2 O 0 1 N N N -4.404 -4.834 -25.904 -2.929 -3.393 0.417 O1S L3U 22 L3U O2 O3 O 0 1 N N N -10.929 -5.889 -29.797 4.921 0.231 -1.169 O2 L3U 23 L3U "O2'" O4 O 0 1 N N N -8.744 -3.045 -29.234 4.166 -1.921 1.702 "O2'" L3U 24 L3U O2S O5 O 0 1 N N N -3.093 -6.535 -27.136 -3.341 -2.415 -1.846 O2S L3U 25 L3U "O3'" O6 O 0 1 N N N -6.905 -3.382 -31.322 2.732 -3.967 0.975 "O3'" L3U 26 L3U O4 O7 O 0 1 N N N -11.558 -7.286 -25.518 3.857 4.354 0.088 O4 L3U 27 L3U "O4'" O8 O 0 1 N N N -7.150 -6.184 -29.689 1.416 -1.176 -0.487 "O4'" L3U 28 L3U "O5'" O9 O 0 1 N N N -5.010 -5.312 -28.082 -1.213 -2.368 -0.832 "O5'" L3U 29 L3U S S1 S 0 1 N N N -3.766 -5.287 -27.085 -2.712 -2.396 -0.572 S L3U 30 L3U H1 H1 H 0 1 N N N -0.309 -3.521 -27.678 -1.688 2.541 -0.589 H1 L3U 31 L3U H2 H2 H 0 1 N N N -0.778 -3.912 -29.193 -2.981 2.622 -1.632 H2 L3U 32 L3U H4 H4 H 0 1 N N N -1.291 -1.346 -27.847 -3.018 1.519 1.102 H4 L3U 33 L3U H5 H5 H 0 1 N N N -2.896 -1.081 -29.826 -5.187 1.753 -1.033 H5 L3U 34 L3U H6 H6 H 0 1 N N N -1.993 -2.425 -30.603 -5.354 0.859 0.498 H6 L3U 35 L3U H7 H7 H 0 1 N N N 0.104 -1.081 -30.375 -4.677 3.827 0.301 H7 L3U 36 L3U H8 H8 H 0 1 N N N -0.628 0.295 -28.454 -6.961 3.399 -0.514 H8 L3U 37 L3U H9 H9 H 0 1 N N N -0.089 1.318 -29.828 -7.308 2.412 0.926 H9 L3U 38 L3U H10 H10 H 0 1 N N N -1.842 1.108 -29.499 -7.021 4.161 1.094 H10 L3U 39 L3U H11 H11 H 0 1 N N N -0.446 0.521 -32.180 -3.859 2.682 2.343 H11 L3U 40 L3U H12 H12 H 0 1 N N N -1.194 -1.087 -32.469 -5.195 3.794 2.726 H12 L3U 41 L3U H13 H13 H 0 1 N N N -2.196 0.274 -31.861 -5.493 2.041 2.638 H13 L3U 42 L3U H14 H14 H 0 1 N N N -8.871 -5.260 -30.383 3.481 -1.436 -0.728 H14 L3U 43 L3U H15 H15 H 0 1 N N N -7.350 -4.042 -28.029 2.413 -0.866 2.094 H15 L3U 44 L3U H16 H16 H 0 1 N N N -5.746 -3.301 -29.587 1.306 -2.938 2.080 H16 L3U 45 L3U H17 H17 H 0 1 N N N -13.194 -7.055 -27.006 5.425 3.071 -2.256 H17 L3U 46 L3U H18 H18 H 0 1 N N N -13.086 -5.681 -28.159 6.001 3.700 -0.694 H18 L3U 47 L3U H19 H19 H 0 1 N N N -12.868 -7.365 -28.745 6.422 2.045 -1.197 H19 L3U 48 L3U H20 H20 H 0 1 N N N -5.931 -5.557 -31.264 1.271 -3.222 -0.825 H20 L3U 49 L3U H21 H21 H 0 1 N N N -8.903 -7.109 -25.275 1.759 3.332 1.190 H21 L3U 50 L3U H22 H22 H 0 1 N N N -4.564 -6.748 -29.552 -0.645 -3.502 0.799 H22 L3U 51 L3U H23 H23 H 0 1 N N N -3.958 -5.092 -29.889 -0.634 -1.740 1.049 H23 L3U 52 L3U H24 H24 H 0 1 N N N -7.516 -6.244 -27.042 1.296 0.938 1.105 H24 L3U 53 L3U H25 H25 H 0 1 N N N -1.770 -4.675 -27.861 -3.447 -0.926 1.037 H25 L3U 54 L3U H26 H26 H 0 1 N N N -9.427 -3.188 -28.590 4.250 -2.312 2.582 H26 L3U 55 L3U H27 H27 H 0 1 N N N -7.197 -2.483 -31.228 3.338 -4.173 1.699 H27 L3U 56 # # 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 L3U CD2 CG SING N N 1 L3U "O3'" "C3'" SING N N 2 L3U CG CB SING N N 3 L3U CG CD1 SING N N 4 L3U "C4'" "C3'" SING N N 5 L3U "C4'" "O4'" SING N N 6 L3U "C4'" "C5'" SING N N 7 L3U "C3'" "C2'" SING N N 8 L3U CB CA SING N N 9 L3U O2 C2 DOUB N N 10 L3U "O4'" "C1'" SING N N 11 L3U "C5'" "O5'" SING N N 12 L3U "C1'" "C2'" SING N N 13 L3U "C1'" N1 SING N N 14 L3U "O2'" "C2'" SING N N 15 L3U C2 N1 SING N N 16 L3U C2 N3 SING N N 17 L3U N CA SING N N 18 L3U CA C SING N N 19 L3U N1 C6 SING N N 20 L3U "O5'" S SING N N 21 L3U C3U N3 SING N N 22 L3U C N3S SING N N 23 L3U C O DOUB N N 24 L3U N3 C4 SING N N 25 L3U N3S S SING N N 26 L3U C6 C5 DOUB N N 27 L3U O2S S DOUB N N 28 L3U S O1S DOUB N N 29 L3U C4 C5 SING N N 30 L3U C4 O4 DOUB N N 31 L3U N H1 SING N N 32 L3U N H2 SING N N 33 L3U CA H4 SING N N 34 L3U CB H5 SING N N 35 L3U CB H6 SING N N 36 L3U CG H7 SING N N 37 L3U CD1 H8 SING N N 38 L3U CD1 H9 SING N N 39 L3U CD1 H10 SING N N 40 L3U CD2 H11 SING N N 41 L3U CD2 H12 SING N N 42 L3U CD2 H13 SING N N 43 L3U "C1'" H14 SING N N 44 L3U "C2'" H15 SING N N 45 L3U "C3'" H16 SING N N 46 L3U C3U H17 SING N N 47 L3U C3U H18 SING N N 48 L3U C3U H19 SING N N 49 L3U "C4'" H20 SING N N 50 L3U C5 H21 SING N N 51 L3U "C5'" H22 SING N N 52 L3U "C5'" H23 SING N N 53 L3U C6 H24 SING N N 54 L3U N3S H25 SING N N 55 L3U "O2'" H26 SING N N 56 L3U "O3'" H27 SING N N 57 # # 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 L3U InChI InChI 1.03 "InChI=1S/C16H26N4O9S/c1-8(2)6-9(17)14(24)18-30(26,27)28-7-10-12(22)13(23)15(29-10)20-5-4-11(21)19(3)16(20)25/h4-5,8-10,12-13,15,22-23H,6-7,17H2,1-3H3,(H,18,24)/t9-,10+,12+,13+,15+/m0/s1" L3U InChIKey InChI 1.03 IHQCOGYAMSEDBL-KHBBOIOASA-N L3U SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)N(C)C2=O" L3U SMILES CACTVS 3.385 "CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)N(C)C2=O" L3U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)N(C2=O)C)O)O)N" L3U SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=CC(=O)N(C2=O)C)O)O)N" # _pdbx_chem_comp_identifier.comp_id L3U _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 "[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L3U "Create component" 2018-12-17 EBI L3U "Initial release" 2019-04-17 RCSB ##