data_SOO
# 
_chem_comp.id                                    SOO 
_chem_comp.name                                  "S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H35 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                    2024-09-27 
_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                        482.529 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SOO 
_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        2KOS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
SOO C1   C1   C 0 1 N N N N N N -3.184  5.991  -3.444 -6.309  0.447  -0.087 C1   SOO 1  
SOO O1   O1   O 0 1 N N N N N N -2.108  6.523  -3.727 -6.012  0.519  1.090  O1   SOO 2  
SOO S1   S1   S 0 1 N N N N N N -4.705  6.642  -3.925 -5.083  0.023  -1.280 S1   SOO 3  
SOO C2   C2   C 0 1 N N N N N N -3.189  4.841  -2.539 -7.692  0.707  -0.515 C2   SOO 4  
SOO C3   C3   C 0 1 N N N N N N -2.067  4.475  -1.924 -8.618  1.021  0.386  C3   SOO 5  
SOO C4   C4   C 0 1 N N N N N N -2.064  3.380  -0.937 -10.035 1.287  -0.052 C4   SOO 6  
SOO C5   C5   C 0 1 N N N N N N -0.671  3.163  -0.396 -10.989 0.373  0.720  C5   SOO 7  
SOO C6   C6   C 0 1 N N N N N N -0.624  2.021  0.602  -12.427 0.644  0.275  C6   SOO 8  
SOO C7   C7   C 0 1 N N N N N N 0.787   1.804  1.136  -13.380 -0.270 1.048  C7   SOO 9  
SOO C8   C8   C 0 1 N N N N N N 1.728   1.429  0.009  -14.819 0.000  0.603  C8   SOO 10 
SOO O23  O23  O 0 1 N N N N N N -12.567 10.782 2.248  6.439   2.805  -1.054 O23  SOO 11 
SOO P24  P24  P 0 1 N N N N N N -11.982 10.171 1.034  7.560   2.435  -0.161 P24  SOO 12 
SOO O26  O26  O 0 1 N N N N N N -12.857 9.942  -0.148 7.901   3.670  0.813  O26  SOO 13 
SOO O27  O27  O 0 1 N N N N N N -10.771 11.085 0.572  7.141   1.155  0.722  O27  SOO 14 
SOO C28  C28  C 0 1 N N N N N N -9.762  11.456 1.585  6.681   -0.070 0.148  C28  SOO 15 
SOO O28  O28  O 0 1 N N N N N N -11.330 8.785  1.435  8.855   2.076  -1.046 O28  SOO 16 
SOO C29  C29  C 0 1 N N N N N N -8.530  12.111 0.952  6.372   -1.071 1.263  C29  SOO 17 
SOO C30  C30  C 0 1 N N N N N N -7.971  11.130 -0.072 7.640   -1.335 2.077  C30  SOO 18 
SOO C31  C31  C 0 1 N N N N N N -8.928  13.421 0.255  5.288   -0.497 2.178  C31  SOO 19 
SOO C32  C32  C 0 1 N N S N N N -7.471  12.422 2.106  5.878   -2.382 0.648  C32  SOO 20 
SOO O33  O33  O 0 1 N N N N N N -7.992  13.423 2.978  6.935   -2.984 -0.103 O33  SOO 21 
SOO C34  C34  C 0 1 N N N N N N -6.168  12.970 1.547  4.710   -2.102 -0.262 C34  SOO 22 
SOO O35  O35  O 0 1 N N N N N N -5.981  14.188 1.488  4.847   -2.180 -1.465 O35  SOO 23 
SOO N36  N36  N 0 1 N N N N N N -5.287  12.092 1.158  3.514   -1.766 0.260  N36  SOO 24 
SOO C37  C37  C 0 1 N N N N N N -3.992  12.426 0.608  2.352   -1.603 -0.617 C37  SOO 25 
SOO C38  C38  C 0 1 N N N N N N -3.312  11.240 -0.054 1.130   -1.223 0.221  C38  SOO 26 
SOO C39  C39  C 0 1 N N N N N N -3.927  10.819 -1.378 -0.066  -1.056 -0.680 C39  SOO 27 
SOO O40  O40  O 0 1 N N N N N N -4.784  11.501 -1.971 0.048   -1.225 -1.876 O40  SOO 28 
SOO N41  N41  N 0 1 N N N N N N -3.473  9.681  -1.810 -1.262  -0.720 -0.158 N41  SOO 29 
SOO C42  C42  C 0 1 N N N N N N -3.863  9.014  -3.015 -2.424  -0.557 -1.035 C42  SOO 30 
SOO C43  C43  C 0 1 N N N N N N -4.768  7.844  -2.693 -3.647  -0.177 -0.197 C43  SOO 31 
SOO H2   H2   H 0 1 N N N N N N -4.102  4.290  -2.370 -7.955  0.642  -1.560 H2   SOO 32 
SOO H3   H3   H 0 1 N N N N N N -1.144  4.988  -2.152 -8.355  1.085  1.431  H3   SOO 33 
SOO H4   H4   H 0 1 N N N N N N -2.737  3.640  -0.107 -10.288 2.328  0.148  H4   SOO 34 
SOO H4A  H4A  H 0 1 N N N N N N -2.411  2.456  -1.422 -10.129 1.090  -1.120 H4A  SOO 35 
SOO H5   H5   H 0 1 N N N N N N -0.000  2.926  -1.235 -10.736 -0.668 0.520  H5   SOO 36 
SOO H5A  H5A  H 0 1 N N N N N N -0.341  4.084  0.107  -10.895 0.570  1.788  H5A  SOO 37 
SOO H6   H6   H 0 1 N N N N N N -1.289  2.259  1.445  -12.680 1.685  0.476  H6   SOO 38 
SOO H6A  H6A  H 0 1 N N N N N N -0.960  1.100  0.103  -12.521 0.446  -0.792 H6A  SOO 39 
SOO H7   H7   H 0 1 N N N N N N 1.141   2.733  1.608  -13.128 -1.312 0.848  H7   SOO 40 
SOO H7A  H7A  H 0 1 N N N N N N 0.771   0.992  1.878  -13.287 -0.073 2.116  H7A  SOO 41 
SOO H8   H8   H 0 1 N N N N N N 2.740   1.276  0.411  -15.072 1.041  0.804  H8   SOO 42 
SOO H8A  H8A  H 0 1 N N N N N N 1.379   0.501  -0.467 -14.912 -0.197 -0.465 H8A  SOO 43 
SOO H8B  H8B  H 0 1 N N N N N N 1.748   2.238  -0.736 -15.498 -0.651 1.154  H8B  SOO 44 
SOO HO26 HO26 H 0 0 N N N N N N -13.738 10.240 0.047  8.161   4.477  0.348  HO26 SOO 45 
SOO H28  H28  H 0 1 N N N N N N -10.216 12.168 2.290  5.777   0.118  -0.432 H28  SOO 46 
SOO H28A H28A H 0 0 N N N N N N -9.444  10.546 2.115  7.453   -0.479 -0.504 H28A SOO 47 
SOO HO28 HO28 H 0 0 N N N N N N -11.450 8.636  2.366  9.630   1.823  -0.525 HO28 SOO 48 
SOO H30  H30  H 0 1 N N N N N N -7.081  11.566 -0.550 8.021   -0.393 2.472  H30  SOO 49 
SOO H30A H30A H 0 0 N N N N N N -7.694  10.192 0.432  7.408   -2.008 2.903  H30A SOO 50 
SOO H30B H30B H 0 0 N N N N N N -8.734  10.924 -0.837 8.394   -1.792 1.437  H30B SOO 51 
SOO H31  H31  H 0 1 N N N N N N -8.037  13.883 -0.196 4.431   -0.191 1.578  H31  SOO 52 
SOO H31A H31A H 0 0 N N N N N N -9.668  13.208 -0.531 4.977   -1.258 2.894  H31A SOO 53 
SOO H31B H31B H 0 0 N N N N N N -9.365  14.111 0.992  5.684   0.366  2.713  H31B SOO 54 
SOO H32  H32  H 0 1 N N N N N N -7.284  11.473 2.630  5.565   -3.061 1.442  H32  SOO 55 
SOO HO33 HO33 H 0 0 N N N N N N -7.501  14.229 2.865  7.263   -2.434 -0.828 HO33 SOO 56 
SOO HN36 HN36 H 0 0 N N N N N N -5.522  11.124 1.246  3.423   -1.631 1.216  HN36 SOO 57 
SOO H37  H37  H 0 1 N N N N N N -4.128  13.214 -0.147 2.552   -0.817 -1.344 H37  SOO 58 
SOO H37A H37A H 0 0 N N N N N N -3.349  12.783 1.426  2.157   -2.540 -1.139 H37A SOO 59 
SOO H38  H38  H 0 1 N N N N N N -2.264  11.515 -0.242 0.929   -2.010 0.949  H38  SOO 60 
SOO H38A H38A H 0 0 N N N N N N -3.379  10.385 0.635  1.325   -0.287 0.744  H38A SOO 61 
SOO HN41 HN41 H 0 0 N N N N N N -2.784  9.227  -1.246 -1.353  -0.585 0.798  HN41 SOO 62 
SOO H42  H42  H 0 1 N N N N N N -4.401  9.721  -3.663 -2.224  0.229  -1.763 H42  SOO 63 
SOO H42A H42A H 0 0 N N N N N N -2.965  8.646  -3.533 -2.619  -1.494 -1.557 H42A SOO 64 
SOO H43  H43  H 0 1 N N N N N N -5.802  8.209  -2.606 -3.452  0.760  0.326  H43  SOO 65 
SOO H43A H43A H 0 0 N N N N N N -4.444  7.395  -1.743 -3.847  -0.964 0.531  H43A SOO 66 
# 
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 
SOO C1  O1   DOUB N N 1  
SOO C1  S1   SING N N 2  
SOO C1  C2   SING N N 3  
SOO S1  C43  SING N N 4  
SOO C2  C3   DOUB N E 5  
SOO C3  C4   SING N N 6  
SOO C4  C5   SING N N 7  
SOO C5  C6   SING N N 8  
SOO C6  C7   SING N N 9  
SOO C7  C8   SING N N 10 
SOO O23 P24  DOUB N N 11 
SOO P24 O26  SING N N 12 
SOO P24 O27  SING N N 13 
SOO P24 O28  SING N N 14 
SOO O27 C28  SING N N 15 
SOO C28 C29  SING N N 16 
SOO C29 C30  SING N N 17 
SOO C29 C31  SING N N 18 
SOO C29 C32  SING N N 19 
SOO C32 O33  SING N N 20 
SOO C32 C34  SING N N 21 
SOO C34 O35  DOUB N N 22 
SOO C34 N36  SING N N 23 
SOO N36 C37  SING N N 24 
SOO C37 C38  SING N N 25 
SOO C38 C39  SING N N 26 
SOO C39 O40  DOUB N N 27 
SOO C39 N41  SING N N 28 
SOO N41 C42  SING N N 29 
SOO C42 C43  SING N N 30 
SOO C2  H2   SING N N 31 
SOO C3  H3   SING N N 32 
SOO C4  H4   SING N N 33 
SOO C4  H4A  SING N N 34 
SOO C5  H5   SING N N 35 
SOO C5  H5A  SING N N 36 
SOO C6  H6   SING N N 37 
SOO C6  H6A  SING N N 38 
SOO C7  H7   SING N N 39 
SOO C7  H7A  SING N N 40 
SOO C8  H8   SING N N 41 
SOO C8  H8A  SING N N 42 
SOO C8  H8B  SING N N 43 
SOO O26 HO26 SING N N 44 
SOO C28 H28  SING N N 45 
SOO C28 H28A SING N N 46 
SOO O28 HO28 SING N N 47 
SOO C30 H30  SING N N 48 
SOO C30 H30A SING N N 49 
SOO C30 H30B SING N N 50 
SOO C31 H31  SING N N 51 
SOO C31 H31A SING N N 52 
SOO C31 H31B SING N N 53 
SOO C32 H32  SING N N 54 
SOO O33 HO33 SING N N 55 
SOO N36 HN36 SING N N 56 
SOO C37 H37  SING N N 57 
SOO C37 H37A SING N N 58 
SOO C38 H38  SING N N 59 
SOO C38 H38A SING N N 60 
SOO N41 HN41 SING N N 61 
SOO C42 H42  SING N N 62 
SOO C42 H42A SING N N 63 
SOO C43 H43  SING N N 64 
SOO C43 H43A SING N N 65 
# 
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 
SOO SMILES           ACDLabs              11.02 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)/C=C/CCCCC"                                                                                                                                    
SOO SMILES_CANONICAL CACTVS               3.352 "CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O"                                                                                                                             
SOO SMILES           CACTVS               3.352 "CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O"                                                                                                                                 
SOO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O"                                                                                                                                
SOO SMILES           "OpenEye OEToolkits" 1.7.0 "CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O"                                                                                                                                      
SOO InChI            InChI                1.03  "InChI=1S/C19H35N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h8-9,17,24H,4-7,10-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/b9-8+/t17-/m1/s1" 
SOO InChIKey         InChI                1.03  OTEZXIWUZIHTBI-KBOKABMXSA-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 
SOO "SYSTEMATIC NAME" ACDLabs              11.02 "S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (2E)-oct-2-enethioate" 
SOO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SOO "Create component"  2009-10-15 PDBJ 
SOO "Modify descriptor" 2011-06-04 RCSB 
SOO "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            SOO 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Lipid/lipid-like 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               P24 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
