data_G5H # _chem_comp.id G5H _chem_comp.name "5'-O-(N-(L-aspartyl)-sulfamoyl)uridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N4 O11 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-29 _chem_comp.pdbx_modified_date 2019-12-13 _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 438.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G5H _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 6HHW _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 G5H "C5'" C1 C 0 1 N N N -19.746 -1.479 -14.630 0.051 2.389 0.442 "C5'" G5H 1 G5H "O2'" O1 O 0 1 N N N -21.545 2.650 -14.995 -4.707 1.891 1.019 "O2'" G5H 2 G5H "C4'" C2 C 0 1 N N R -20.583 -0.229 -14.728 -1.416 2.171 0.064 "C4'" G5H 3 G5H "O4'" O2 O 0 1 N N N -21.810 -0.411 -13.995 -1.629 0.806 -0.357 "O4'" G5H 4 G5H "C3'" C3 C 0 1 N N S -19.965 1.009 -14.101 -2.322 2.349 1.302 "C3'" G5H 5 G5H "O3'" O3 O 0 1 N N N -19.054 1.614 -15.008 -2.897 3.658 1.318 "O3'" G5H 6 G5H "C2'" C4 C 0 1 N N R -21.192 1.889 -13.847 -3.420 1.278 1.120 "C2'" G5H 7 G5H "C1'" C5 C 0 1 N N R -22.293 0.852 -13.569 -3.047 0.579 -0.206 "C1'" G5H 8 G5H C5 C6 C 0 1 N N N -22.066 0.259 -9.895 -2.932 -2.945 0.880 C5 G5H 9 G5H C6 C7 C 0 1 N N N -21.797 0.237 -11.212 -2.673 -1.622 0.803 C6 G5H 10 G5H C4 C8 C 0 1 N N N -23.289 0.842 -9.430 -3.880 -3.514 -0.004 C4 G5H 11 G5H O4 O4 O 0 1 N N N -23.644 0.922 -8.246 -4.127 -4.706 0.043 O4 G5H 12 G5H C2 C9 C 0 1 N N N -23.871 1.321 -11.773 -4.227 -1.409 -0.957 C2 G5H 13 G5H O2 O5 O 0 1 N N N -24.681 1.753 -12.580 -4.801 -0.709 -1.768 O2 G5H 14 G5H N N1 N 0 1 N N N -18.263 -7.003 -14.230 2.933 -2.426 -0.655 N G5H 15 G5H CA C10 C 0 1 N N S -17.663 -5.676 -14.476 3.453 -1.272 0.091 CA G5H 16 G5H C C11 C 0 1 N N N -18.398 -4.703 -13.567 2.927 0.001 -0.521 C G5H 17 G5H O O6 O 0 1 N N N -19.452 -4.856 -12.953 2.508 -0.002 -1.659 O G5H 18 G5H CB C12 C 0 1 N N N -17.776 -5.165 -15.915 4.982 -1.273 0.031 CB G5H 19 G5H CG C13 C 0 1 N N N -16.744 -5.806 -16.834 5.512 -2.486 0.751 CG G5H 20 G5H OD1 O7 O 0 1 N N N -17.165 -6.285 -17.915 4.746 -3.269 1.261 OD1 G5H 21 G5H OD2 O8 O 0 1 N N N -15.552 -5.815 -16.466 6.836 -2.696 0.827 OD2 G5H 22 G5H N1 N2 N 0 1 N N N -22.663 0.768 -12.147 -3.328 -0.857 -0.123 N1 G5H 23 G5H N3 N3 N 0 1 N N N -24.112 1.333 -10.420 -4.508 -2.724 -0.898 N3 G5H 24 G5H N3S N4 N 0 1 N N N -17.744 -3.426 -13.455 2.923 1.142 0.196 N3S G5H 25 G5H O1S O9 O 0 1 N N N -18.502 -2.523 -11.270 2.443 3.540 0.529 O1S G5H 26 G5H O2S O10 O 0 1 N N N -17.407 -1.043 -12.927 2.962 2.658 -1.751 O2S G5H 27 G5H "O5'" O11 O 0 1 N N N -19.664 -1.820 -13.221 0.859 2.335 -0.736 "O5'" G5H 28 G5H S S1 S 0 1 N N N -18.229 -2.159 -12.615 2.345 2.540 -0.477 S G5H 29 G5H H1 H1 H 0 1 N N N -20.221 -2.298 -15.191 0.163 3.364 0.915 H1 G5H 30 G5H H2 H2 H 0 1 N N N -18.740 -1.294 -15.034 0.367 1.610 1.135 H2 G5H 31 G5H H3 H3 H 0 1 N N N -22.308 3.182 -14.801 -4.965 2.395 1.803 H3 G5H 32 G5H H4 H4 H 0 1 N N N -20.802 -0.023 -15.786 -1.710 2.863 -0.725 H4 G5H 33 G5H H5 H5 H 0 1 N N N -19.480 0.752 -13.148 -1.758 2.168 2.217 H5 G5H 34 G5H H6 H6 H 0 1 N N N -18.673 2.387 -14.607 -3.475 3.824 2.074 H6 G5H 35 G5H H7 H7 H 0 1 N N N -21.033 2.524 -12.963 -3.401 0.567 1.947 H7 G5H 36 G5H H8 H8 H 0 1 N N N -23.182 1.128 -14.156 -3.593 1.026 -1.037 H8 G5H 37 G5H H9 H9 H 0 1 N N N -21.363 -0.161 -9.191 -2.419 -3.562 1.603 H9 G5H 38 G5H H10 H10 H 0 1 N N N -20.874 -0.210 -11.549 -1.953 -1.171 1.470 H10 G5H 39 G5H H11 H11 H 0 1 N N N -18.141 -7.251 -13.269 1.929 -2.484 -0.576 H11 G5H 40 G5H H12 H12 H 0 1 N N N -19.239 -6.972 -14.445 3.218 -2.390 -1.622 H12 G5H 41 G5H H14 H14 H 0 1 N N N -16.601 -5.696 -14.191 3.131 -1.336 1.130 H14 G5H 42 G5H H15 H15 H 0 1 N N N -17.625 -4.075 -15.917 5.304 -1.299 -1.010 H15 G5H 43 G5H H16 H16 H 0 1 N N N -18.782 -5.396 -16.295 5.365 -0.371 0.507 H16 G5H 44 G5H H17 H17 H 0 1 N N N -15.019 -6.238 -17.129 7.128 -3.487 1.299 H17 G5H 45 G5H H18 H18 H 0 1 N N N -24.975 1.741 -10.123 -5.159 -3.107 -1.507 H18 G5H 46 G5H H19 H19 H 0 1 N N N -16.888 -3.321 -13.961 3.258 1.144 1.106 H19 G5H 47 # # 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 G5H OD1 CG DOUB N N 1 G5H CG OD2 SING N N 2 G5H CG CB SING N N 3 G5H CB CA SING N N 4 G5H "O3'" "C3'" SING N N 5 G5H "O2'" "C2'" SING N N 6 G5H "C4'" "C5'" SING N N 7 G5H "C4'" "C3'" SING N N 8 G5H "C4'" "O4'" SING N N 9 G5H "C5'" "O5'" SING N N 10 G5H CA N SING N N 11 G5H CA C SING N N 12 G5H "C3'" "C2'" SING N N 13 G5H "O4'" "C1'" SING N N 14 G5H "C2'" "C1'" SING N N 15 G5H "C1'" N1 SING N N 16 G5H C N3S SING N N 17 G5H C O DOUB N N 18 G5H N3S S SING N N 19 G5H "O5'" S SING N N 20 G5H O2S S DOUB N N 21 G5H S O1S DOUB N N 22 G5H O2 C2 DOUB N N 23 G5H N1 C2 SING N N 24 G5H N1 C6 SING N N 25 G5H C2 N3 SING N N 26 G5H C6 C5 DOUB N N 27 G5H N3 C4 SING N N 28 G5H C5 C4 SING N N 29 G5H C4 O4 DOUB N N 30 G5H "C5'" H1 SING N N 31 G5H "C5'" H2 SING N N 32 G5H "O2'" H3 SING N N 33 G5H "C4'" H4 SING N N 34 G5H "C3'" H5 SING N N 35 G5H "O3'" H6 SING N N 36 G5H "C2'" H7 SING N N 37 G5H "C1'" H8 SING N N 38 G5H C5 H9 SING N N 39 G5H C6 H10 SING N N 40 G5H N H11 SING N N 41 G5H N H12 SING N N 42 G5H CA H14 SING N N 43 G5H CB H15 SING N N 44 G5H CB H16 SING N N 45 G5H OD2 H17 SING N N 46 G5H N3 H18 SING N N 47 G5H N3S H19 SING N N 48 # # 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 G5H InChI InChI 1.03 "InChI=1S/C13H18N4O11S/c14-5(3-8(19)20)11(23)16-29(25,26)27-4-6-9(21)10(22)12(28-6)17-2-1-7(18)15-13(17)24/h1-2,5-6,9-10,12,21-22H,3-4,14H2,(H,16,23)(H,19,20)(H,15,18,24)/t5-,6+,9+,10+,12+/m0/s1" G5H InChIKey InChI 1.03 PZIPESDCQNILCW-TUVSRKGYSA-N G5H SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O" G5H SMILES CACTVS 3.385 "N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O" G5H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O" G5H SMILES "OpenEye OEToolkits" 2.0.6 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COS(=O)(=O)NC(=O)C(CC(=O)O)N)O)O" # _pdbx_chem_comp_identifier.comp_id G5H _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 "(3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G5H "Create component" 2018-08-29 EBI G5H "Initial release" 2019-12-18 RCSB ##