data_LSU # _chem_comp.id LSU _chem_comp.name "5'-O-(N-(L-Leucyl)-Sulfamoyl)Uridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 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 2018-12-14 _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 436.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LSU _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 6Q8C _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 LSU N N1 N 0 1 N N N -0.656 -3.838 -28.909 -2.741 2.457 -0.723 N LSU 1 LSU CA C1 C 0 1 N N S -1.680 -2.821 -28.755 -3.286 1.333 0.051 CA LSU 2 LSU C C2 C 0 1 N N N -2.886 -3.509 -28.124 -2.823 0.034 -0.556 C LSU 3 LSU O O1 O 0 1 N N N -3.911 -2.914 -27.866 -2.431 0.006 -1.703 O LSU 4 LSU CB C3 C 0 1 N N N -2.120 -2.185 -30.070 -4.815 1.391 0.025 CB LSU 5 LSU CG C4 C 0 1 N N N -1.199 -1.155 -30.695 -5.288 2.673 0.714 CG LSU 6 LSU CD1 C5 C 0 1 N N N -1.152 0.132 -29.904 -6.805 2.804 0.562 CD1 LSU 7 LSU CD2 C6 C 0 1 N N N -1.612 -0.902 -32.117 -4.928 2.616 2.200 CD2 LSU 8 LSU "C1'" C7 C 0 1 N N R -8.248 -6.129 -29.687 3.019 -0.594 -0.151 "C1'" LSU 9 LSU C2 C8 C 0 1 N N N -10.070 -6.900 -28.284 4.222 1.424 -0.774 C2 LSU 10 LSU "C2'" C9 C 0 1 N N R -7.849 -4.732 -29.270 3.153 -1.163 1.285 "C2'" LSU 11 LSU "C3'" C10 C 0 1 N N S -6.792 -4.405 -30.302 2.363 -2.490 1.184 "C3'" LSU 12 LSU C4 C11 C 0 1 N N N -9.551 -8.066 -26.193 3.501 3.560 -0.162 C4 LSU 13 LSU "C4'" C12 C 0 1 N N R -6.105 -5.745 -30.507 1.448 -2.292 -0.041 "C4'" LSU 14 LSU C5 C13 C 0 1 N N N -8.180 -8.042 -26.563 2.392 2.983 0.503 C5 LSU 15 LSU "C5'" C14 C 0 1 N N N -4.829 -5.959 -29.745 -0.017 -2.449 0.374 "C5'" LSU 16 LSU C6 C15 C 0 1 N N N -7.816 -7.460 -27.709 2.250 1.640 0.498 C6 LSU 17 LSU N1 N2 N 0 1 N N N -8.722 -6.880 -28.555 3.173 0.863 -0.146 N1 LSU 18 LSU N3 N3 N 0 1 N N N -10.408 -7.480 -27.097 4.389 2.759 -0.785 N3 LSU 19 LSU N3S N4 N 0 1 N N N -2.831 -4.851 -27.841 -2.845 -1.097 0.177 N3S LSU 20 LSU O1S O2 O 0 1 N N N -3.375 -7.156 -27.454 -2.447 -3.507 0.532 O1S LSU 21 LSU O2 O3 O 0 1 N N N -10.908 -6.490 -29.062 5.034 0.714 -1.336 O2 LSU 22 LSU "O2'" O4 O 0 1 N N N -8.968 -3.887 -29.377 4.523 -1.408 1.610 "O2'" LSU 23 LSU O2S O5 O 0 1 N N N -4.538 -5.448 -26.142 -2.987 -2.636 -1.748 O2S LSU 24 LSU "O3'" O6 O 0 1 N N N -7.399 -3.960 -31.496 3.253 -3.588 0.974 "O3'" LSU 25 LSU O4 O7 O 0 1 N N N -10.004 -8.581 -25.169 3.651 4.768 -0.171 O4 LSU 26 LSU "O4'" O8 O 0 1 N N N -7.068 -6.746 -30.138 1.676 -0.961 -0.534 "O4'" LSU 27 LSU "O5'" O9 O 0 1 N N N -5.137 -5.795 -28.357 -0.850 -2.380 -0.785 "O5'" LSU 28 LSU S S1 S 0 1 N N N -3.935 -5.872 -27.341 -2.336 -2.525 -0.489 S LSU 29 LSU H1 H1 H 0 1 N N N -0.417 -4.210 -28.012 -1.733 2.478 -0.668 H1 LSU 30 LSU H2 H2 H 0 1 N N N -1.001 -4.573 -29.493 -3.050 2.419 -1.683 H2 LSU 31 LSU H4 H4 H 0 1 N N N -1.325 -2.031 -28.077 -2.937 1.398 1.081 H4 LSU 32 LSU H5 H5 H 0 1 N N N -3.088 -1.695 -29.891 -5.162 1.385 -1.008 H5 LSU 33 LSU H6 H6 H 0 1 N N N -2.250 -2.997 -30.801 -5.220 0.526 0.550 H6 LSU 34 LSU H7 H7 H 0 1 N N N -0.184 -1.578 -30.708 -4.801 3.533 0.255 H7 LSU 35 LSU H8 H8 H 0 1 N N N -0.847 -0.084 -28.869 -7.290 1.922 0.979 H8 LSU 36 LSU H9 H9 H 0 1 N N N -0.426 0.819 -30.364 -7.148 3.693 1.092 H9 LSU 37 LSU H10 H10 H 0 1 N N N -2.148 0.598 -29.903 -7.057 2.891 -0.495 H10 LSU 38 LSU H11 H11 H 0 1 N N N -0.942 -0.155 -32.567 -3.847 2.523 2.309 H11 LSU 39 LSU H12 H12 H 0 1 N N N -1.551 -1.840 -32.689 -5.265 3.529 2.691 H12 LSU 40 LSU H13 H13 H 0 1 N N N -2.646 -0.527 -32.137 -5.415 1.756 2.659 H13 LSU 41 LSU H14 H14 H 0 1 N N N -9.010 -6.083 -30.479 3.749 -1.054 -0.816 H14 LSU 42 LSU H15 H15 H 0 1 N N N -7.419 -4.734 -28.258 2.696 -0.492 2.013 H15 LSU 43 LSU H16 H16 H 0 1 N N N -6.080 -3.668 -29.902 1.768 -2.649 2.083 H16 LSU 44 LSU H17 H17 H 0 1 N N N -5.881 -5.847 -31.579 1.697 -3.021 -0.811 H17 LSU 45 LSU H18 H18 H 0 1 N N N -7.436 -8.492 -25.922 1.670 3.608 1.007 H18 LSU 46 LSU H19 H19 H 0 1 N N N -4.445 -6.973 -29.929 -0.154 -3.413 0.863 H19 LSU 47 LSU H20 H20 H 0 1 N N N -4.076 -5.220 -30.055 -0.287 -1.650 1.064 H20 LSU 48 LSU H21 H21 H 0 1 N N N -6.770 -7.447 -27.977 1.410 1.182 1.000 H21 LSU 49 LSU H22 H22 H 0 1 N N N -11.379 -7.480 -26.859 5.151 3.147 -1.243 H22 LSU 50 LSU H23 H23 H 0 1 N N N -1.928 -5.260 -27.975 -3.159 -1.075 1.094 H23 LSU 51 LSU H24 H24 H 0 1 N N N -9.607 -4.122 -28.715 4.658 -1.764 2.499 H24 LSU 52 LSU H25 H25 H 0 1 N N N -7.821 -3.123 -31.344 3.889 -3.720 1.690 H25 LSU 53 # # 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 LSU CD2 CG SING N N 1 LSU "O3'" "C3'" SING N N 2 LSU CG CB SING N N 3 LSU CG CD1 SING N N 4 LSU "C4'" "C3'" SING N N 5 LSU "C4'" "O4'" SING N N 6 LSU "C4'" "C5'" SING N N 7 LSU "C3'" "C2'" SING N N 8 LSU "O4'" "C1'" SING N N 9 LSU CB CA SING N N 10 LSU "C5'" "O5'" SING N N 11 LSU "C1'" "C2'" SING N N 12 LSU "C1'" N1 SING N N 13 LSU "O2'" "C2'" SING N N 14 LSU O2 C2 DOUB N N 15 LSU N CA SING N N 16 LSU CA C SING N N 17 LSU N1 C2 SING N N 18 LSU N1 C6 SING N N 19 LSU "O5'" S SING N N 20 LSU C2 N3 SING N N 21 LSU C O DOUB N N 22 LSU C N3S SING N N 23 LSU N3S S SING N N 24 LSU C6 C5 DOUB N N 25 LSU O1S S DOUB N N 26 LSU S O2S DOUB N N 27 LSU N3 C4 SING N N 28 LSU C5 C4 SING N N 29 LSU C4 O4 DOUB N N 30 LSU N H1 SING N N 31 LSU N H2 SING N N 32 LSU CA H4 SING N N 33 LSU CB H5 SING N N 34 LSU CB H6 SING N N 35 LSU CG H7 SING N N 36 LSU CD1 H8 SING N N 37 LSU CD1 H9 SING N N 38 LSU CD1 H10 SING N N 39 LSU CD2 H11 SING N N 40 LSU CD2 H12 SING N N 41 LSU CD2 H13 SING N N 42 LSU "C1'" H14 SING N N 43 LSU "C2'" H15 SING N N 44 LSU "C3'" H16 SING N N 45 LSU "C4'" H17 SING N N 46 LSU C5 H18 SING N N 47 LSU "C5'" H19 SING N N 48 LSU "C5'" H20 SING N N 49 LSU C6 H21 SING N N 50 LSU N3 H22 SING N N 51 LSU N3S H23 SING N N 52 LSU "O2'" H24 SING N N 53 LSU "O3'" H25 SING N N 54 # # 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 LSU InChI InChI 1.03 "InChI=1S/C15H24N4O9S/c1-7(2)5-8(16)13(23)18-29(25,26)27-6-9-11(21)12(22)14(28-9)19-4-3-10(20)17-15(19)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,18,23)(H,17,20,24)/t8-,9+,11+,12+,14+/m0/s1" LSU InChIKey InChI 1.03 ZSXZGQLSAQIVTI-XKYXEJCGSA-N LSU 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)NC2=O" LSU 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)NC2=O" LSU 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)NC2=O)O)O)N" LSU SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)N" # _pdbx_chem_comp_identifier.comp_id LSU _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-[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 LSU "Create component" 2018-12-14 EBI LSU "Initial release" 2019-04-17 RCSB ##