data_SXV # _chem_comp.id SXV _chem_comp.name "N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H29 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 2009-04-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 428.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SXV _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 2KGD _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 SXV O25 O25 O 0 1 N N N -6.678 9.848 0.468 -4.830 2.812 1.130 O25 SXV 1 SXV P24 P24 P 0 1 N N N -6.738 11.041 1.430 -5.989 2.438 0.289 P24 SXV 2 SXV O26 O26 O 0 1 N N N -7.591 12.134 0.743 -7.245 2.084 1.232 O26 SXV 3 SXV O23 O23 O 0 1 N N N -7.208 10.491 2.802 -6.371 3.669 -0.675 O23 SXV 4 SXV O27 O27 O 0 1 N N N -5.282 11.518 1.528 -5.611 1.153 -0.605 O27 SXV 5 SXV C28 C28 C 0 1 N N N -4.989 12.723 2.294 -5.126 -0.069 -0.046 C28 SXV 6 SXV C29 C29 C 0 1 N N N -3.513 13.105 2.151 -4.867 -1.076 -1.168 C29 SXV 7 SXV C30 C30 C 0 1 N N N -2.701 11.999 2.807 -6.169 -1.343 -1.925 C30 SXV 8 SXV C31 C31 C 0 1 N N N -3.138 13.226 0.662 -3.824 -0.508 -2.133 C31 SXV 9 SXV C32 C32 C 0 1 N N S -3.262 14.483 2.884 -4.348 -2.385 -0.569 C32 SXV 10 SXV O33 O33 O 0 1 N N N -4.261 15.465 2.493 -5.371 -2.981 0.230 O33 SXV 11 SXV C34 C34 C 0 1 N N N -1.890 15.064 2.557 -3.141 -2.102 0.288 C34 SXV 12 SXV O35 O35 O 0 1 N N N -0.829 14.459 2.745 -3.225 -2.173 1.496 O35 SXV 13 SXV N36 N36 N 0 1 N N N -1.959 16.263 2.078 -1.969 -1.769 -0.288 N36 SXV 14 SXV C37 C37 C 0 1 N N N -0.832 17.085 1.669 -0.769 -1.603 0.537 C37 SXV 15 SXV C38 C38 C 0 1 N N N -1.219 18.020 0.531 0.415 -1.228 -0.356 C38 SXV 16 SXV C39 C39 C 0 1 N N N -2.315 19.007 0.911 1.650 -1.058 0.492 C39 SXV 17 SXV O40 O40 O 0 1 N N N -2.535 19.328 2.096 1.588 -1.221 1.692 O40 SXV 18 SXV N41 N41 N 0 1 N N N -2.990 19.474 -0.113 2.822 -0.725 -0.084 N41 SXV 19 SXV C42 C42 C 0 1 N N N -4.083 20.423 -0.041 4.022 -0.560 0.741 C42 SXV 20 SXV C43 C43 C 0 1 N N N -5.133 20.111 -1.087 5.206 -0.185 -0.152 C43 SXV 21 SXV S1 S1 S 0 1 N N N -6.356 21.401 -1.324 6.692 0.020 0.868 S1 SXV 22 SXV C1 C1 C 0 1 N N N -7.365 20.610 -2.596 7.966 0.455 -0.347 C1 SXV 23 SXV C2 C2 C 0 1 N N N -8.509 21.465 -3.079 9.302 0.664 0.367 C2 SXV 24 SXV C3 C3 C 0 1 N N N -9.311 20.786 -4.174 10.361 1.026 -0.643 C3 SXV 25 SXV O3 O3 O 0 1 N N N -9.296 21.228 -5.342 10.075 1.107 -1.814 O3 SXV 26 SXV C4 C4 C 0 1 N N N -10.126 19.560 -3.810 11.775 1.285 -0.193 C4 SXV 27 SXV H28 H28 H 0 1 N N N -5.613 13.548 1.920 -4.198 0.121 0.493 H28 SXV 28 SXV H28A H28A H 0 0 N N N -5.206 12.532 3.355 -5.869 -0.474 0.641 H28A SXV 29 SXV H30 H30 H 0 1 N N N -3.265 11.584 3.656 -6.566 -0.402 -2.307 H30 SXV 30 SXV H30A H30A H 0 0 N N N -1.746 12.409 3.166 -5.974 -2.020 -2.757 H30A SXV 31 SXV H30B H30B H 0 0 N N N -2.505 11.203 2.074 -6.895 -1.796 -1.250 H30B SXV 32 SXV H31 H31 H 0 1 N N N -2.529 12.359 0.366 -2.941 -0.199 -1.572 H31 SXV 33 SXV H31A H31A H 0 0 N N N -2.563 14.150 0.503 -3.545 -1.272 -2.858 H31A SXV 34 SXV H31B H31B H 0 0 N N N -4.054 13.255 0.054 -4.242 0.353 -2.654 H31B SXV 35 SXV H32 H32 H 0 1 N N N -3.323 14.273 3.962 -4.070 -3.067 -1.373 H32 SXV 36 SXV HO33 HO33 H 0 0 N N N -4.805 15.679 3.242 -5.667 -2.429 0.966 HO33 SXV 37 SXV HN36 HN36 H 0 0 N N N -2.871 16.661 1.980 -1.919 -1.639 -1.248 HN36 SXV 38 SXV H37 H37 H 0 1 N N N -0.025 16.424 1.320 -0.937 -0.813 1.268 H37 SXV 39 SXV H37A H37A H 0 0 N N N -0.499 17.687 2.528 -0.552 -2.538 1.054 H37A SXV 40 SXV H38 H38 H 0 1 N N N -1.607 17.397 -0.289 0.583 -2.019 -1.088 H38 SXV 41 SXV H38A H38A H 0 0 N N N -0.327 18.592 0.237 0.199 -0.294 -0.874 H38A SXV 42 SXV HN41 HN41 H 0 0 N N N -2.728 19.147 -1.021 2.871 -0.595 -1.044 HN41 SXV 43 SXV H42 H42 H 0 1 N N N -3.688 21.433 -0.226 3.854 0.230 1.472 H42 SXV 44 SXV H42A H42A H 0 0 N N N -4.542 20.367 0.957 4.238 -1.494 1.258 H42A SXV 45 SXV H43 H43 H 0 1 N N N -5.677 19.223 -0.732 5.374 -0.975 -0.884 H43 SXV 46 SXV H43A H43A H 0 0 N N N -4.617 19.957 -2.046 4.990 0.749 -0.670 H43A SXV 47 SXV H1 H1 H 0 1 N N N -7.803 19.706 -2.147 8.065 -0.352 -1.074 H1 SXV 48 SXV H1A H1A H 0 1 N N N -6.717 20.388 -3.457 7.680 1.373 -0.860 H1A SXV 49 SXV H2 H2 H 0 1 N N N -9.178 21.667 -2.229 9.203 1.470 1.094 H2 SXV 50 SXV H2A H2A H 0 1 N N N -8.087 22.392 -3.494 9.588 -0.254 0.880 H2A SXV 51 SXV H4 H4 H 0 1 N N N -11.080 19.874 -3.363 11.840 1.166 0.889 H4 SXV 52 SXV H4A H4A H 0 1 N N N -10.323 18.968 -4.716 12.447 0.577 -0.678 H4A SXV 53 SXV H4B H4B H 0 1 N N N -9.565 18.949 -3.088 12.062 2.301 -0.464 H4B SXV 54 SXV HO26 HO26 H 0 0 N N N -7.766 12.835 1.360 -8.042 1.829 0.747 HO26 SXV 55 SXV HO23 HO23 H 0 0 N N N -7.304 9.547 2.749 -6.611 4.478 -0.203 HO23 SXV 56 # 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 SXV O25 P24 DOUB N N 1 SXV O26 P24 SING N N 2 SXV P24 O27 SING N N 3 SXV P24 O23 SING N N 4 SXV O26 HO26 SING N N 5 SXV O23 HO23 SING N N 6 SXV O27 C28 SING N N 7 SXV H28 C28 SING N N 8 SXV C29 C28 SING N N 9 SXV C28 H28A SING N N 10 SXV C31 C29 SING N N 11 SXV C29 C30 SING N N 12 SXV C29 C32 SING N N 13 SXV H30B C30 SING N N 14 SXV H30A C30 SING N N 15 SXV C30 H30 SING N N 16 SXV H31B C31 SING N N 17 SXV H31A C31 SING N N 18 SXV H31 C31 SING N N 19 SXV O33 C32 SING N N 20 SXV C34 C32 SING N N 21 SXV C32 H32 SING N N 22 SXV O33 HO33 SING N N 23 SXV N36 C34 SING N N 24 SXV C34 O35 DOUB N N 25 SXV C37 N36 SING N N 26 SXV HN36 N36 SING N N 27 SXV C38 C37 SING N N 28 SXV H37A C37 SING N N 29 SXV C37 H37 SING N N 30 SXV H38A C38 SING N N 31 SXV H38 C38 SING N N 32 SXV C38 C39 SING N N 33 SXV N41 C39 SING N N 34 SXV C39 O40 DOUB N N 35 SXV HN41 N41 SING N N 36 SXV N41 C42 SING N N 37 SXV C43 C42 SING N N 38 SXV H42A C42 SING N N 39 SXV C42 H42 SING N N 40 SXV H43A C43 SING N N 41 SXV S1 C43 SING N N 42 SXV C43 H43 SING N N 43 SXV C1 S1 SING N N 44 SXV H1A C1 SING N N 45 SXV C2 C1 SING N N 46 SXV C1 H1 SING N N 47 SXV C3 C2 SING N N 48 SXV H2 C2 SING N N 49 SXV C2 H2A SING N N 50 SXV O3 C3 DOUB N N 51 SXV C3 C4 SING N N 52 SXV H4A C4 SING N N 53 SXV H4B C4 SING N N 54 SXV C4 H4 SING N N 55 # 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 SXV SMILES ACDLabs 10.04 "O=C(NCCSCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O" SXV SMILES_CANONICAL CACTVS 3.341 "CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O" SXV SMILES CACTVS 3.341 "CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" SXV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O" SXV SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O" SXV InChI InChI 1.03 "InChI=1S/C15H29N2O8PS/c1-11(18)5-8-27-9-7-16-12(19)4-6-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,19)(H,17,21)(H2,22,23,24)/t13-/m1/s1" SXV InChIKey InChI 1.03 JWPNZQXQFVWDIM-CYBMUJFWSA-N # 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 SXV "SYSTEMATIC NAME" ACDLabs 10.04 "N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide" SXV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen 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 SXV "Create component" 2009-04-01 RCSB SXV "Modify descriptor" 2011-06-04 RCSB #