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 
# 
