data_6VG # _chem_comp.id 6VG _chem_comp.name "~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H25 N2 O8 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-05 _chem_comp.pdbx_modified_date 2016-08-24 _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 400.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6VG _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 5KP8 _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 6VG P24 P1 P 0 1 N N N 33.841 41.943 26.548 -4.904 2.420 -0.238 P24 6VG 1 6VG O26 O1 O 0 1 N N N 34.547 41.225 27.672 -3.531 2.959 -0.883 O26 6VG 2 6VG O23 O2 O 0 1 N N N 33.669 43.446 26.491 -5.878 2.135 -1.317 O23 6VG 3 6VG O27 O3 O 0 1 N N N 34.560 41.488 25.171 -4.614 1.072 0.593 O27 6VG 4 6VG C28 C1 C 0 1 N N N 33.793 41.358 23.976 -4.171 -0.140 -0.021 C28 6VG 5 6VG C29 C2 C 0 1 N N N 34.678 40.824 22.860 -3.994 -1.218 1.050 C29 6VG 6 6VG C30 C3 C 0 1 N N N 36.096 41.337 23.065 -2.955 -0.755 2.073 C30 6VG 7 6VG C31 C4 C 0 1 N N N 34.675 39.303 22.851 -5.330 -1.462 1.755 C31 6VG 8 6VG C32 C5 C 0 1 N N R 34.147 41.322 21.520 -3.519 -2.516 0.393 C32 6VG 9 6VG O33 O4 O 0 1 N N N 35.119 41.009 20.516 -4.547 -3.020 -0.463 O33 6VG 10 6VG C34 C6 C 0 1 N N N 32.807 40.695 21.211 -2.278 -2.244 -0.417 C34 6VG 11 6VG O35 O5 O 0 1 N N N 31.939 40.707 22.067 -2.316 -2.319 -1.627 O35 6VG 12 6VG N36 N1 N 0 1 N N N 32.609 40.146 20.007 -1.127 -1.919 0.203 N36 6VG 13 6VG C37 C7 C 0 1 N N N 31.360 39.488 19.656 0.054 -1.560 -0.587 C37 6VG 14 6VG C38 C8 C 0 1 N N N 30.422 40.302 18.754 1.217 -1.237 0.353 C38 6VG 15 6VG C39 C9 C 0 1 N N N 29.825 39.394 17.686 2.432 -0.868 -0.460 C39 6VG 16 6VG O40 O6 O 0 1 N N N 30.358 39.325 16.589 2.373 -0.864 -1.671 O40 6VG 17 6VG N41 N2 N 0 1 N N N 28.771 38.637 18.029 3.584 -0.543 0.160 N41 6VG 18 6VG C42 C10 C 0 1 N N N 28.307 37.501 17.224 4.765 -0.184 -0.630 C42 6VG 19 6VG C43 C11 C 0 1 N N N 27.559 37.792 15.931 5.928 0.139 0.310 C43 6VG 20 6VG S1 S1 S 0 1 N N N 28.077 36.760 14.578 7.386 0.582 -0.666 S1 6VG 21 6VG C1 C12 C 0 1 N N N 27.003 37.536 13.622 8.505 0.887 0.594 C1 6VG 22 6VG O1 O7 O 0 1 N N N 25.899 37.098 13.637 8.163 0.767 1.752 O1 6VG 23 6VG C2 C13 C 0 1 N N N 27.415 38.666 12.762 9.915 1.304 0.264 C2 6VG 24 6VG O2 O8 O 0 1 N Y N 34.409 40.956 27.228 -5.509 3.539 0.748 O2 6VG 25 6VG H1 H1 H 0 1 N N N 34.852 41.858 28.311 -2.846 3.166 -0.233 H1 6VG 26 6VG H2 H2 H 0 1 N N N 33.393 42.342 23.688 -4.911 -0.470 -0.750 H2 6VG 27 6VG H3 H3 H 0 1 N N N 32.960 40.660 24.149 -3.219 0.034 -0.523 H3 6VG 28 6VG H4 H4 H 0 1 N N N 36.480 40.978 24.031 -3.342 0.104 2.621 H4 6VG 29 6VG H5 H5 H 0 1 N N N 36.741 40.967 22.254 -2.744 -1.566 2.770 H5 6VG 30 6VG H6 H6 H 0 1 N N N 36.093 42.437 23.057 -2.037 -0.472 1.557 H6 6VG 31 6VG H7 H7 H 0 1 N N N 35.056 38.929 23.813 -5.698 -0.524 2.171 H7 6VG 32 6VG H8 H8 H 0 1 N N N 33.648 38.939 22.697 -6.053 -1.850 1.038 H8 6VG 33 6VG H9 H9 H 0 1 N N N 35.318 38.940 22.036 -5.190 -2.186 2.558 H9 6VG 34 6VG H10 H10 H 0 1 N N N 34.017 42.413 21.582 -3.295 -3.253 1.165 H10 6VG 35 6VG H11 H11 H 0 1 N N N 35.948 41.417 20.739 -4.797 -2.415 -1.174 H11 6VG 36 6VG H12 H12 H 0 1 N N N 33.342 40.189 19.328 -1.079 -1.922 1.171 H12 6VG 37 6VG H13 H13 H 0 1 N N N 30.822 39.260 20.588 0.329 -2.397 -1.231 H13 6VG 38 6VG H14 H14 H 0 1 N N N 31.604 38.551 19.135 -0.170 -0.688 -1.201 H14 6VG 39 6VG H15 H15 H 0 1 N N N 30.989 41.111 18.271 0.943 -0.401 0.996 H15 6VG 40 6VG H16 H16 H 0 1 N N N 29.613 40.734 19.362 1.442 -2.109 0.966 H16 6VG 41 6VG H17 H17 H 0 1 N N N 28.279 38.857 18.872 3.631 -0.546 1.129 H17 6VG 42 6VG H18 H18 H 0 1 N N N 27.638 36.903 17.860 5.039 -1.020 -1.273 H18 6VG 43 6VG H19 H19 H 0 1 N N N 29.193 36.905 16.961 4.540 0.688 -1.244 H19 6VG 44 6VG H20 H20 H 0 1 N N N 27.731 38.843 15.656 5.653 0.975 0.953 H20 6VG 45 6VG H21 H21 H 0 1 N N N 26.485 37.630 16.104 6.152 -0.733 0.924 H21 6VG 46 6VG H22 H22 H 0 1 N N N 26.554 39.009 12.169 10.543 0.419 0.168 H22 6VG 47 6VG H23 H23 H 0 1 N N N 27.779 39.492 13.391 9.920 1.857 -0.675 H23 6VG 48 6VG H24 H24 H 0 1 N N N 28.219 38.338 12.086 10.302 1.939 1.062 H24 6VG 49 6VG H25 H25 H 0 1 N N N 34.896 41.315 27.960 -5.708 4.380 0.315 H25 6VG 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 6VG C2 C1 SING N N 1 6VG C1 O1 DOUB N N 2 6VG C1 S1 SING N N 3 6VG S1 C43 SING N N 4 6VG C43 C42 SING N N 5 6VG O40 C39 DOUB N N 6 6VG C42 N41 SING N N 7 6VG C39 N41 SING N N 8 6VG C39 C38 SING N N 9 6VG C38 C37 SING N N 10 6VG C37 N36 SING N N 11 6VG N36 C34 SING N N 12 6VG O33 C32 SING N N 13 6VG C34 C32 SING N N 14 6VG C34 O35 DOUB N N 15 6VG C32 C29 SING N N 16 6VG C31 C29 SING N N 17 6VG C29 C30 SING N N 18 6VG C29 C28 SING N N 19 6VG C28 O27 SING N N 20 6VG O27 P24 SING N N 21 6VG O23 P24 DOUB N N 22 6VG P24 O26 SING N N 23 6VG P24 O2 SING N N 24 6VG O26 H1 SING N N 25 6VG C28 H2 SING N N 26 6VG C28 H3 SING N N 27 6VG C30 H4 SING N N 28 6VG C30 H5 SING N N 29 6VG C30 H6 SING N N 30 6VG C31 H7 SING N N 31 6VG C31 H8 SING N N 32 6VG C31 H9 SING N N 33 6VG C32 H10 SING N N 34 6VG O33 H11 SING N N 35 6VG N36 H12 SING N N 36 6VG C37 H13 SING N N 37 6VG C37 H14 SING N N 38 6VG C38 H15 SING N N 39 6VG C38 H16 SING N N 40 6VG N41 H17 SING N N 41 6VG C42 H18 SING N N 42 6VG C42 H19 SING N N 43 6VG C43 H20 SING N N 44 6VG C43 H21 SING N N 45 6VG C2 H22 SING N N 46 6VG C2 H23 SING N N 47 6VG C2 H24 SING N N 48 6VG O2 H25 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 6VG InChI InChI 1.03 "InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1" 6VG InChIKey InChI 1.03 AJFWMDFTVVFMHY-NSHDSACASA-N 6VG SMILES_CANONICAL CACTVS 3.385 "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O" 6VG SMILES CACTVS 3.385 "CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" 6VG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O" 6VG SMILES "OpenEye OEToolkits" 2.0.5 "CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)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 6VG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6VG "Create component" 2016-07-05 RCSB 6VG "Initial release" 2016-08-31 RCSB #