data_5UG # _chem_comp.id 5UG _chem_comp.name "[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H24 N2 O10 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-03 _chem_comp.pdbx_modified_date 2016-07-08 _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 438.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5UG _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 5F38 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 5UG O5P O1 O 0 1 N N N 4.568 25.036 80.318 -6.309 -0.530 1.269 O5P 5UG 1 5UG C5P C1 C 0 1 N N N 5.056 24.219 79.513 -6.169 -0.076 0.154 C5P 5UG 2 5UG N4P N1 N 0 1 N N N 6.200 24.419 78.874 -7.206 0.525 -0.464 N4P 5UG 3 5UG C3P C2 C 0 1 N N N 6.961 25.657 79.134 -8.501 0.631 0.213 C3P 5UG 4 5UG C2P C3 C 0 1 N N N 6.183 26.794 78.444 -9.496 1.351 -0.698 C2P 5UG 5 5UG S1P S1 S 0 1 N N N 6.953 28.425 78.454 -11.099 1.481 0.140 S1P 5UG 6 5UG C6P C4 C 0 1 N N N 4.326 22.915 79.289 -4.836 -0.179 -0.540 C6P 5UG 7 5UG C7P C5 C 0 1 N N N 2.846 23.212 79.182 -3.839 -0.894 0.374 C7P 5UG 8 5UG N8P N2 N 0 1 N N N 2.060 22.020 79.034 -2.542 -0.994 -0.301 N8P 5UG 9 5UG C9P C6 C 0 1 N N N 1.741 21.237 80.060 -1.505 -1.590 0.318 C9P 5UG 10 5UG O9P O2 O 0 1 N N N 2.062 21.541 81.222 -1.617 -1.963 1.467 O9P 5UG 11 5UG CAP C7 C 0 1 N N S 0.941 20.054 79.604 -0.205 -1.794 -0.416 CAP 5UG 12 5UG OAP O3 O 0 1 N N N 1.621 18.804 79.717 -0.370 -1.428 -1.788 OAP 5UG 13 5UG CBP C8 C 0 1 N N N -0.474 20.005 80.215 0.881 -0.922 0.217 CBP 5UG 14 5UG CDP C9 C 0 1 N N N -1.265 21.057 79.443 0.411 0.533 0.252 CDP 5UG 15 5UG CEP C10 C 0 1 N N N -0.525 20.229 81.759 1.154 -1.404 1.644 CEP 5UG 16 5UG CCP C11 C 0 1 N N N -1.103 18.682 79.844 2.164 -1.025 -0.610 CCP 5UG 17 5UG O6A O4 O 0 1 N N N -0.423 17.603 80.471 3.179 -0.210 -0.018 O6A 5UG 18 5UG P2A P1 P 0 1 N N N -1.263 16.411 81.220 4.663 -0.078 -0.627 P2A 5UG 19 5UG O4A O5 O 0 1 N N N -0.376 15.202 81.516 5.260 -1.425 -0.768 O4A 5UG 20 5UG O5A O6 O 0 1 N N N -1.982 17.042 82.402 4.590 0.631 -2.071 O5A 5UG 21 5UG O3A O7 O 0 1 N N N -2.345 16.160 80.013 5.572 0.810 0.362 O3A 5UG 22 5UG P1A P2 P 0 1 N N N -3.056 14.820 79.415 7.156 1.058 0.504 P1A 5UG 23 5UG O1A O8 O 0 1 N N N -2.064 13.904 78.745 7.633 2.130 -0.599 O1A 5UG 24 5UG O2A O9 O 0 1 N N N -3.922 14.214 80.502 7.481 1.623 1.977 O2A 5UG 25 5UG O5B O10 O 0 1 N N N -4.014 15.473 78.276 7.876 -0.218 0.295 O5B 5UG 26 5UG H1 H1 H 0 1 N N N 6.543 23.740 78.225 -7.094 0.889 -1.356 H1 5UG 27 5UG H2 H2 H 0 1 N N N 7.974 25.578 78.712 -8.874 -0.368 0.441 H2 5UG 28 5UG H3 H3 H 0 1 N N N 7.028 25.843 80.216 -8.382 1.194 1.139 H3 5UG 29 5UG H4 H4 H 0 1 N N N 5.208 26.883 78.945 -9.123 2.349 -0.926 H4 5UG 30 5UG H5 H5 H 0 1 N N N 6.030 26.504 77.394 -9.614 0.787 -1.624 H5 5UG 31 5UG H6 H6 H 0 1 N N N 6.077 29.141 77.815 -11.861 2.124 -0.763 H6 5UG 32 5UG H7 H7 H 0 1 N N N 4.509 22.236 80.135 -4.950 -0.743 -1.466 H7 5UG 33 5UG H8 H8 H 0 1 N N N 4.679 22.446 78.359 -4.467 0.821 -0.768 H8 5UG 34 5UG H9 H9 H 0 1 N N N 2.677 23.858 78.308 -3.725 -0.329 1.299 H9 5UG 35 5UG H10 H10 H 0 1 N N N 2.524 23.737 80.093 -4.208 -1.894 0.601 H10 5UG 36 5UG H11 H11 H 0 1 N N N 1.739 21.768 78.121 -2.431 -0.630 -1.193 H11 5UG 37 5UG H12 H12 H 0 1 N N N 0.777 20.214 78.528 0.088 -2.842 -0.353 H12 5UG 38 5UG H13 H13 H 0 1 N N N 1.054 18.106 79.411 -0.631 -0.506 -1.920 H13 5UG 39 5UG H14 H14 H 0 1 N N N -2.298 21.089 79.819 -0.503 0.606 0.841 H14 5UG 40 5UG H15 H15 H 0 1 N N N -0.795 22.042 79.579 1.185 1.154 0.703 H15 5UG 41 5UG H16 H16 H 0 1 N N N -1.272 20.799 78.374 0.217 0.876 -0.765 H16 5UG 42 5UG H17 H17 H 0 1 N N N 0.059 19.445 82.263 1.378 -2.470 1.630 H17 5UG 43 5UG H18 H18 H 0 1 N N N -0.101 21.215 82.001 2.004 -0.859 2.055 H18 5UG 44 5UG H19 H19 H 0 1 N N N -1.569 20.185 82.101 0.275 -1.225 2.262 H19 5UG 45 5UG H20 H20 H 0 1 N N N -2.155 18.681 80.166 2.499 -2.062 -0.634 H20 5UG 46 5UG H21 H21 H 0 1 N N N -1.054 18.553 78.753 1.970 -0.682 -1.626 H21 5UG 47 5UG H22 H22 H 0 1 N N N -1.764 16.568 83.196 4.209 1.519 -2.054 H22 5UG 48 5UG H23 H23 H 0 1 N N N -2.213 13.907 77.807 7.201 2.992 -0.521 H23 5UG 49 5UG H24 H24 H 0 1 N N N -4.838 14.344 80.287 8.419 1.795 2.134 H24 5UG 50 # 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 5UG O5B P1A DOUB N N 1 5UG C2P S1P SING N N 2 5UG C2P C3P SING N N 3 5UG O1A P1A SING N N 4 5UG N4P C3P SING N N 5 5UG N4P C5P SING N N 6 5UG N8P C7P SING N N 7 5UG N8P C9P SING N N 8 5UG C7P C6P SING N N 9 5UG C6P C5P SING N N 10 5UG P1A O3A SING N N 11 5UG P1A O2A SING N N 12 5UG CDP CBP SING N N 13 5UG C5P O5P DOUB N N 14 5UG CAP OAP SING N N 15 5UG CAP C9P SING N N 16 5UG CAP CBP SING N N 17 5UG CCP CBP SING N N 18 5UG CCP O6A SING N N 19 5UG O3A P2A SING N N 20 5UG C9P O9P DOUB N N 21 5UG CBP CEP SING N N 22 5UG O6A P2A SING N N 23 5UG P2A O4A DOUB N N 24 5UG P2A O5A SING N N 25 5UG N4P H1 SING N N 26 5UG C3P H2 SING N N 27 5UG C3P H3 SING N N 28 5UG C2P H4 SING N N 29 5UG C2P H5 SING N N 30 5UG S1P H6 SING N N 31 5UG C6P H7 SING N N 32 5UG C6P H8 SING N N 33 5UG C7P H9 SING N N 34 5UG C7P H10 SING N N 35 5UG N8P H11 SING N N 36 5UG CAP H12 SING N N 37 5UG OAP H13 SING N N 38 5UG CDP H14 SING N N 39 5UG CDP H15 SING N N 40 5UG CDP H16 SING N N 41 5UG CEP H17 SING N N 42 5UG CEP H18 SING N N 43 5UG CEP H19 SING N N 44 5UG CCP H20 SING N N 45 5UG CCP H21 SING N N 46 5UG O5A H22 SING N N 47 5UG O1A H23 SING N N 48 5UG O2A H24 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 5UG InChI InChI 1.03 "InChI=1S/C11H24N2O10P2S/c1-11(2,7-22-25(20,21)23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-26/h9,15,26H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,20,21)(H2,17,18,19)/t9-/m1/s1" 5UG InChIKey InChI 1.03 UQURMDBHCKDEJS-SECBINFHSA-N 5UG SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCS" 5UG SMILES CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS" 5UG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(COP(=O)(O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCS)O" 5UG SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 5UG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5UG "Create component" 2015-12-03 RCSB 5UG "Initial release" 2016-07-13 RCSB #