data_G5N # _chem_comp.id G5N _chem_comp.name "5'-O-(N-(L-aspartyl)-sulfamoyl)cytidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N5 O10 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 437.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G5N _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 6HHX _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 G5N S S1 S 0 1 N N N -18.447 -2.035 -12.905 -2.072 2.700 0.419 S G5N 1 G5N O1S O1 O 0 1 N N N -18.752 -2.369 -11.559 -2.092 3.663 -0.627 O1S G5N 2 G5N O2S O2 O 0 1 N N N -17.642 -0.906 -13.221 -2.767 2.872 1.646 O2S G5N 3 G5N C2 C1 C 0 1 N N N -24.154 1.382 -12.163 2.375 -1.700 -0.314 C2 G5N 4 G5N C4 C2 C 0 1 N N N -23.638 0.942 -9.917 3.360 -3.667 0.392 C4 G5N 5 G5N C5 C3 C 0 1 N N N -22.412 0.308 -10.283 4.309 -2.927 1.125 C5 G5N 6 G5N C6 C4 C 0 1 N N N -22.109 0.249 -11.592 4.245 -1.574 1.103 C6 G5N 7 G5N N N1 N 0 1 N N N -18.479 -6.812 -14.659 -2.739 -2.248 0.739 N G5N 8 G5N CA C5 C 0 1 N N S -17.860 -5.504 -14.953 -3.195 -1.117 -0.080 CA G5N 9 G5N C C6 C 0 1 N N N -18.538 -4.536 -13.976 -2.691 0.171 0.518 C G5N 10 G5N O O3 O 0 1 N N N -19.621 -4.739 -13.426 -2.345 0.206 1.680 O G5N 11 G5N CB C7 C 0 1 N N N -18.061 -4.997 -16.390 -4.724 -1.099 -0.117 CB G5N 12 G5N CG C8 C 0 1 N N N -17.051 -5.653 -17.330 -5.225 -2.331 -0.826 CG G5N 13 G5N OD1 O4 O 0 1 N N N -17.458 -6.057 -18.447 -4.438 -3.141 -1.257 OD1 G5N 14 G5N OD2 O5 O 0 1 N N N -15.863 -5.732 -16.938 -6.543 -2.529 -0.978 OD2 G5N 15 G5N "C1'" C9 C 0 1 N N R -22.560 0.828 -13.964 3.186 0.497 0.345 "C1'" G5N 16 G5N "C2'" C10 C 0 1 N N R -21.519 1.917 -14.281 3.408 1.025 -1.096 "C2'" G5N 17 G5N "C3'" C11 C 0 1 N N S -20.245 1.104 -14.547 2.682 2.392 -1.056 "C3'" G5N 18 G5N "C4'" C12 C 0 1 N N R -20.802 -0.203 -15.098 1.709 2.268 0.133 "C4'" G5N 19 G5N "C5'" C13 C 0 1 N N N -19.912 -1.414 -14.971 0.273 2.489 -0.345 "C5'" G5N 20 G5N N1 N2 N 0 1 N N N -22.946 0.784 -12.541 3.267 -0.965 0.376 N1 G5N 21 G5N N3 N3 N 0 1 N N N -24.467 1.451 -10.841 2.426 -3.031 -0.303 N3 G5N 22 G5N N3S N4 N 0 1 N N N -17.864 -3.289 -13.700 -2.626 1.285 -0.238 N3S G5N 23 G5N N4 N5 N 0 1 N N N -23.986 1.049 -8.637 3.402 -5.042 0.395 N4 G5N 24 G5N O2 O6 O 0 1 N N N -24.900 1.822 -13.036 1.504 -1.138 -0.956 O2 G5N 25 G5N "O2'" O7 O 0 1 N N N -21.952 2.651 -15.422 4.800 1.194 -1.369 "O2'" G5N 26 G5N "O3'" O8 O 0 1 N N N -19.410 1.735 -15.510 3.618 3.449 -0.831 "O3'" G5N 27 G5N "O4'" O9 O 0 1 N N N -21.998 -0.423 -14.328 1.851 0.940 0.667 "O4'" G5N 28 G5N "O5'" O10 O 0 1 N N N -19.873 -1.749 -13.557 -0.609 2.488 0.779 "O5'" G5N 29 G5N H1 H1 H 0 1 N N N -21.752 -0.109 -9.536 5.076 -3.430 1.694 H1 G5N 30 G5N H2 H2 H 0 1 N N N -21.191 -0.228 -11.903 4.961 -0.985 1.657 H2 G5N 31 G5N H3 H3 H 0 1 N N N -18.298 -7.061 -13.707 -1.732 -2.321 0.727 H3 G5N 32 G5N H4 H4 H 0 1 N N N -19.466 -6.754 -14.806 -3.084 -2.173 1.684 H4 G5N 33 G5N H6 H6 H 0 1 N N N -16.783 -5.542 -14.733 -2.808 -1.223 -1.093 H6 G5N 34 G5N H7 H7 H 0 1 N N N -17.922 -3.906 -16.413 -5.112 -1.082 0.901 H7 G5N 35 G5N H8 H8 H 0 1 N N N -19.080 -5.244 -16.723 -5.064 -0.210 -0.650 H8 G5N 36 G5N H9 H9 H 0 1 N N N -15.333 -6.140 -17.613 -6.816 -3.334 -1.439 H9 G5N 37 G5N H10 H10 H 0 1 N N N -23.456 1.024 -14.571 3.912 0.936 1.030 H10 G5N 38 G5N H11 H11 H 0 1 N N N -21.376 2.569 -13.407 2.947 0.362 -1.828 H11 G5N 39 G5N H12 H12 H 0 1 N N N -19.711 0.921 -13.603 2.133 2.560 -1.982 H12 G5N 40 G5N H13 H13 H 0 1 N N N -21.060 -0.059 -16.158 1.962 3.003 0.897 H13 G5N 41 G5N H14 H14 H 0 1 N N N -20.326 -2.253 -15.549 0.205 3.447 -0.860 H14 G5N 42 G5N H15 H15 H 0 1 N N N -18.900 -1.182 -15.335 -0.009 1.688 -1.029 H15 G5N 43 G5N H16 H16 H 0 1 N N N -16.929 -3.202 -14.045 -2.903 1.257 -1.168 H16 G5N 44 G5N H17 H17 H 0 1 N N N -24.844 1.499 -8.388 4.087 -5.505 0.903 H17 G5N 45 G5N H18 H18 H 0 1 N N N -23.390 0.680 -7.924 2.747 -5.549 -0.110 H18 G5N 46 G5N H19 H19 H 0 1 N N N -22.740 3.135 -15.207 4.990 1.523 -2.258 H19 G5N 47 G5N H20 H20 H 0 1 N N N -19.071 2.547 -15.152 4.289 3.533 -1.523 H20 G5N 48 # # 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 G5N OD1 CG DOUB N N 1 G5N CG OD2 SING N N 2 G5N CG CB SING N N 3 G5N CB CA SING N N 4 G5N "O3'" "C3'" SING N N 5 G5N "O2'" "C2'" SING N N 6 G5N "C4'" "C5'" SING N N 7 G5N "C4'" "C3'" SING N N 8 G5N "C4'" "O4'" SING N N 9 G5N "C5'" "O5'" SING N N 10 G5N CA N SING N N 11 G5N CA C SING N N 12 G5N "C3'" "C2'" SING N N 13 G5N "O4'" "C1'" SING N N 14 G5N "C2'" "C1'" SING N N 15 G5N C N3S SING N N 16 G5N C O DOUB N N 17 G5N "C1'" N1 SING N N 18 G5N N3S S SING N N 19 G5N "O5'" S SING N N 20 G5N O2S S DOUB N N 21 G5N O2 C2 DOUB N N 22 G5N S O1S DOUB N N 23 G5N N1 C2 SING N N 24 G5N N1 C6 SING N N 25 G5N C2 N3 SING N N 26 G5N C6 C5 DOUB N N 27 G5N N3 C4 DOUB N N 28 G5N C5 C4 SING N N 29 G5N C4 N4 SING N N 30 G5N C5 H1 SING N N 31 G5N C6 H2 SING N N 32 G5N N H3 SING N N 33 G5N N H4 SING N N 34 G5N CA H6 SING N N 35 G5N CB H7 SING N N 36 G5N CB H8 SING N N 37 G5N OD2 H9 SING N N 38 G5N "C1'" H10 SING N N 39 G5N "C2'" H11 SING N N 40 G5N "C3'" H12 SING N N 41 G5N "C4'" H13 SING N N 42 G5N "C5'" H14 SING N N 43 G5N "C5'" H15 SING N N 44 G5N N3S H16 SING N N 45 G5N N4 H17 SING N N 46 G5N N4 H18 SING N N 47 G5N "O2'" H19 SING N N 48 G5N "O3'" H20 SING N N 49 # # 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 G5N InChI InChI 1.03 "InChI=1S/C13H19N5O10S/c14-5(3-8(19)20)11(23)17-29(25,26)27-4-6-9(21)10(22)12(28-6)18-2-1-7(15)16-13(18)24/h1-2,5-6,9-10,12,21-22H,3-4,14H2,(H,17,23)(H,19,20)(H2,15,16,24)/t5-,6+,9+,10+,12+/m0/s1" G5N InChIKey InChI 1.03 QNLPAFNBQADGSM-TUVSRKGYSA-N G5N 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(=NC2=O)N" G5N 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(=NC2=O)N" G5N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O" G5N SMILES "OpenEye OEToolkits" 2.0.6 "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COS(=O)(=O)NC(=O)C(CC(=O)O)N)O)O" # _pdbx_chem_comp_identifier.comp_id G5N _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-(4-azanyl-2-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 G5N "Create component" 2018-08-29 EBI G5N "Initial release" 2019-12-18 RCSB ##