data_SYO # _chem_comp.id SYO _chem_comp.name "[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H37 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 2009-10-15 _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 484.544 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SYO _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 2KOP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 SYO C1 C1 C 0 1 N N N 2.765 -7.301 -0.723 6.278 -0.188 0.100 C1 SYO 1 SYO S1 S1 S 0 1 N N N 3.515 -8.939 -0.341 4.926 -0.662 1.213 S1 SYO 2 SYO C2 C2 C 0 1 N N N 2.491 -7.022 -2.188 7.591 -0.144 0.884 C2 SYO 3 SYO C3 C3 C 0 1 N N N 2.165 -5.567 -2.450 8.715 0.250 -0.041 C3 SYO 4 SYO O3 O3 O 0 1 N N N 3.026 -4.783 -2.874 8.488 0.472 -1.206 O3 SYO 5 SYO C4 C4 C 0 1 N N N 0.779 -5.087 -2.142 10.121 0.367 0.489 C4 SYO 6 SYO C5 C5 C 0 1 N N N 0.767 -3.934 -1.177 11.061 0.777 -0.646 C5 SYO 7 SYO C6 C6 C 0 1 N N N -0.642 -3.514 -0.882 12.488 0.896 -0.108 C6 SYO 8 SYO C7 C7 C 0 1 N N N -0.693 -2.383 0.110 13.429 1.306 -1.243 C7 SYO 9 SYO C8 C8 C 0 1 N N N -2.131 -2.059 0.389 14.856 1.424 -0.706 C8 SYO 10 SYO O23 O23 O 0 1 N N N 11.049 -11.212 -1.078 -6.401 2.846 1.330 O23 SYO 11 SYO P24 P24 P 0 1 N N N 9.724 -11.647 -0.541 -7.541 2.640 0.410 P24 SYO 12 SYO O26 O26 O 0 1 N N N 9.714 -12.640 0.589 -7.803 3.988 -0.431 O26 SYO 13 SYO O27 O27 O 0 1 N N N 8.908 -12.234 -1.714 -7.203 1.434 -0.602 O27 SYO 14 SYO C28 C28 C 0 1 N N N 8.705 -11.337 -2.856 -6.821 0.130 -0.158 C28 SYO 15 SYO C29 C29 C 0 1 N N N 8.035 -12.065 -4.026 -6.574 -0.769 -1.371 C29 SYO 16 SYO O29 O29 O 0 1 N N N 8.892 -10.400 -0.119 -8.858 2.274 1.260 O29 SYO 17 SYO C30 C30 C 0 1 N N N 8.889 -13.258 -4.334 -7.855 -0.868 -2.202 C30 SYO 18 SYO C31 C31 C 0 1 N N N 6.622 -12.525 -3.632 -5.456 -0.174 -2.228 C31 SYO 19 SYO C32 C32 C 0 1 N N S 7.984 -11.135 -5.314 -6.165 -2.165 -0.897 C32 SYO 20 SYO O33 O33 O 0 1 N N N 9.307 -10.836 -5.740 -7.258 -2.773 -0.205 O33 SYO 21 SYO C34 C34 C 0 1 N N N 7.315 -9.811 -5.025 -4.983 -2.053 0.032 C34 SYO 22 SYO O35 O35 O 0 1 N N N 8.013 -8.807 -4.883 -5.126 -2.245 1.221 O35 SYO 23 SYO N36 N36 N 0 1 N N N 6.013 -9.818 -4.963 -3.768 -1.741 -0.459 N36 SYO 24 SYO C37 C37 C 0 1 N N N 5.162 -8.662 -4.702 -2.599 -1.742 0.423 C37 SYO 25 SYO C38 C38 C 0 1 N N N 3.711 -8.923 -5.112 -1.354 -1.356 -0.378 C38 SYO 26 SYO C39 C39 C 0 1 N N N 3.033 -10.039 -4.342 -0.151 -1.358 0.530 C39 SYO 27 SYO O40 O40 O 0 1 N N N 2.384 -10.928 -4.921 -0.277 -1.640 1.703 O40 SYO 28 SYO N41 N41 N 0 1 N N N 3.193 -9.975 -3.039 1.064 -1.045 0.039 N41 SYO 29 SYO C42 C42 C 0 1 N N N 2.659 -10.885 -2.087 2.234 -1.047 0.922 C42 SYO 30 SYO C43 C43 C 0 1 N N N 2.255 -10.131 -0.847 3.478 -0.660 0.120 C43 SYO 31 SYO H1 H1 H 0 1 N N N 1.802 -7.249 -0.193 6.359 -0.919 -0.704 H1 SYO 32 SYO H1A H1A H 0 1 N N N 3.463 -6.529 -0.367 6.073 0.796 -0.322 H1A SYO 33 SYO H2 H2 H 0 1 N N N 3.388 -7.288 -2.767 7.510 0.587 1.688 H2 SYO 34 SYO H2A H2A H 0 1 N N N 1.633 -7.634 -2.505 7.796 -1.127 1.306 H2A SYO 35 SYO H4 H4 H 0 1 N N N 0.308 -4.760 -3.081 10.151 1.120 1.276 H4 SYO 36 SYO H4A H4A H 0 1 N N N 0.214 -5.919 -1.697 10.437 -0.594 0.894 H4A SYO 37 SYO H5 H5 H 0 1 N N N 1.256 -4.242 -0.241 11.031 0.024 -1.433 H5 SYO 38 SYO H5A H5A H 0 1 N N N 1.311 -3.087 -1.620 10.744 1.738 -1.051 H5A SYO 39 SYO H6 H6 H 0 1 N N N -1.115 -3.183 -1.819 12.519 1.649 0.679 H6 SYO 40 SYO H6A H6A H 0 1 N N N -1.186 -4.374 -0.464 12.805 -0.066 0.296 H6A SYO 41 SYO H7 H7 H 0 1 N N N -0.191 -2.682 1.042 13.398 0.552 -2.030 H7 SYO 42 SYO H7A H7A H 0 1 N N N -0.186 -1.500 -0.306 13.112 2.267 -1.648 H7A SYO 43 SYO H8 H8 H 0 1 N N N -2.187 -1.233 1.113 14.886 2.178 0.082 H8 SYO 44 SYO H8A H8A H 0 1 N N N -2.628 -1.761 -0.546 15.173 0.463 -0.301 H8A SYO 45 SYO H8B H8B H 0 1 N N N -2.633 -2.946 0.804 15.526 1.716 -1.514 H8B SYO 46 SYO HO26 HO26 H 0 0 N N N 10.607 -12.867 0.819 -8.013 4.758 0.115 HO26 SYO 47 SYO H28 H28 H 0 1 N N N 8.061 -10.502 -2.542 -5.908 0.201 0.433 H28 SYO 48 SYO H28A H28A H 0 0 N N N 9.683 -10.957 -3.187 -7.618 -0.294 0.452 H28A SYO 49 SYO HO29 HO29 H 0 0 N N N 9.394 -9.612 -0.288 -9.646 2.125 0.720 HO29 SYO 50 SYO H30 H30 H 0 1 N N N 8.449 -13.818 -5.172 -8.176 0.131 -2.496 H30 SYO 51 SYO H30A H30A H 0 0 N N N 9.901 -12.924 -4.608 -7.665 -1.466 -3.093 H30A SYO 52 SYO H30B H30B H 0 0 N N N 8.944 -13.908 -3.448 -8.638 -1.340 -1.608 H30B SYO 53 SYO H31 H31 H 0 1 N N N 6.155 -13.045 -4.481 -4.582 0.015 -1.605 H31 SYO 54 SYO H31A H31A H 0 0 N N N 6.686 -13.209 -2.773 -5.192 -0.875 -3.020 H31A SYO 55 SYO H31B H31B H 0 0 N N N 6.014 -11.650 -3.359 -5.796 0.762 -2.671 H31B SYO 56 SYO H32 H32 H 0 1 N N N 7.416 -11.682 -6.081 -5.895 -2.777 -1.757 H32 SYO 57 SYO HO33 HO33 H 0 0 N N N 9.475 -9.908 -5.625 -7.553 -2.281 0.574 HO33 SYO 58 SYO HN36 HN36 H 0 0 N N N 5.556 -10.696 -5.107 -3.667 -1.515 -1.397 HN36 SYO 59 SYO H37 H37 H 0 1 N N N 5.190 -8.439 -3.625 -2.750 -1.023 1.228 H37 SYO 60 SYO H37A H37A H 0 0 N N N 5.543 -7.806 -5.278 -2.464 -2.738 0.846 H37A SYO 61 SYO H38 H38 H 0 1 N N N 3.140 -7.999 -4.939 -1.202 -2.075 -1.183 H38 SYO 62 SYO H38A H38A H 0 0 N N N 3.706 -9.197 -6.177 -1.489 -0.360 -0.801 H38A SYO 63 SYO HN41 HN41 H 0 0 N N N 3.741 -9.217 -2.685 1.165 -0.819 -0.899 HN41 SYO 64 SYO H42 H42 H 0 1 N N N 1.779 -11.389 -2.514 2.082 -0.328 1.727 H42 SYO 65 SYO H42A H42A H 0 0 N N N 3.421 -11.635 -1.829 2.368 -2.042 1.344 H42A SYO 66 SYO H43 H43 H 0 1 N N N 2.105 -10.852 -0.030 3.343 0.336 -0.303 H43 SYO 67 SYO H43A H43A H 0 0 N N N 1.321 -9.589 -1.054 3.630 -1.379 -0.685 H43A SYO 68 # 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 SYO C1 S1 SING N N 1 SYO C1 C2 SING N N 2 SYO S1 C43 SING N N 3 SYO C2 C3 SING N N 4 SYO C3 O3 DOUB N N 5 SYO C3 C4 SING N N 6 SYO C4 C5 SING N N 7 SYO C5 C6 SING N N 8 SYO C6 C7 SING N N 9 SYO C7 C8 SING N N 10 SYO O23 P24 DOUB N N 11 SYO P24 O26 SING N N 12 SYO P24 O27 SING N N 13 SYO P24 O29 SING N N 14 SYO O27 C28 SING N N 15 SYO C28 C29 SING N N 16 SYO C29 C30 SING N N 17 SYO C29 C31 SING N N 18 SYO C29 C32 SING N N 19 SYO C32 O33 SING N N 20 SYO C32 C34 SING N N 21 SYO C34 O35 DOUB N N 22 SYO C34 N36 SING N N 23 SYO N36 C37 SING N N 24 SYO C37 C38 SING N N 25 SYO C38 C39 SING N N 26 SYO C39 O40 DOUB N N 27 SYO C39 N41 SING N N 28 SYO N41 C42 SING N N 29 SYO C42 C43 SING N N 30 SYO C1 H1 SING N N 31 SYO C1 H1A SING N N 32 SYO C2 H2 SING N N 33 SYO C2 H2A SING N N 34 SYO C4 H4 SING N N 35 SYO C4 H4A SING N N 36 SYO C5 H5 SING N N 37 SYO C5 H5A SING N N 38 SYO C6 H6 SING N N 39 SYO C6 H6A SING N N 40 SYO C7 H7 SING N N 41 SYO C7 H7A SING N N 42 SYO C8 H8 SING N N 43 SYO C8 H8A SING N N 44 SYO C8 H8B SING N N 45 SYO O26 HO26 SING N N 46 SYO C28 H28 SING N N 47 SYO C28 H28A SING N N 48 SYO O29 HO29 SING N N 49 SYO C30 H30 SING N N 50 SYO C30 H30A SING N N 51 SYO C30 H30B SING N N 52 SYO C31 H31 SING N N 53 SYO C31 H31A SING N N 54 SYO C31 H31B SING N N 55 SYO C32 H32 SING N N 56 SYO O33 HO33 SING N N 57 SYO N36 HN36 SING N N 58 SYO C37 H37 SING N N 59 SYO C37 H37A SING N N 60 SYO C38 H38 SING N N 61 SYO C38 H38A SING N N 62 SYO N41 HN41 SING N N 63 SYO C42 H42 SING N N 64 SYO C42 H42A SING N N 65 SYO C43 H43 SING N N 66 SYO C43 H43A SING N N 67 # 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 SYO SMILES ACDLabs 11.02 "O=C(NCCSCCC(=O)CCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O" SYO SMILES_CANONICAL CACTVS 3.352 "CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O" SYO SMILES CACTVS 3.352 "CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" SYO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O" SYO SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O" SYO InChI InChI 1.03 "InChI=1S/C19H37N2O8PS/c1-4-5-6-7-15(22)9-12-31-13-11-20-16(23)8-10-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,23)(H,21,25)(H2,26,27,28)/t17-/m1/s1" SYO InChIKey InChI 1.03 HGGHGTHSCOIYBB-QGZVFWFLSA-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 SYO "SYSTEMATIC NAME" ACDLabs 11.02 "N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxooctyl)sulfanyl]ethyl}-beta-alaninamide" SYO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)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 SYO "Create component" 2009-10-15 PDBJ SYO "Modify descriptor" 2011-06-04 RCSB #