data_9SW
# 
_chem_comp.id                                    9SW 
_chem_comp.name                                  "methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H41 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-09 
_chem_comp.pdbx_modified_date                    2018-01-19 
_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                        420.520 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9SW 
_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        5OCJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9SW C10 C1  C 0 1 N N N -7.048  -22.126 -33.050 -1.094 -0.562 -0.474 C10 9SW 1  
9SW C13 C2  C 0 1 N N N -4.732  -20.380 -32.716 -1.353 2.277  0.493  C13 9SW 2  
9SW C15 C3  C 0 1 N N N -5.338  -21.768 -38.900 -8.707 -1.614 1.130  C15 9SW 3  
9SW C20 C4  C 0 1 N N N -8.618  -24.358 -31.086 2.668  -0.098 0.205  C20 9SW 4  
9SW C21 C5  C 0 1 N N N -7.527  -23.841 -30.121 3.897  -0.792 -0.386 C21 9SW 5  
9SW C22 C6  C 0 1 N N N -6.325  -24.779 -29.959 5.163  -0.213 0.249  C22 9SW 6  
9SW C24 C7  C 0 1 N N N -4.455  -25.485 -28.389 7.659  -0.328 0.293  C24 9SW 7  
9SW C26 C8  C 0 1 N N N -2.528  -26.322 -27.056 10.154 -0.443 0.336  C26 9SW 8  
9SW C28 C9  C 0 1 N N N -0.950  -27.340 -25.425 12.650 -0.558 0.380  C28 9SW 9  
9SW C03 C10 C 0 1 N N N -7.740  -21.724 -36.523 -4.776 -0.294 0.605  C03 9SW 10 
9SW C08 C11 C 0 1 N N R -6.651  -21.241 -34.233 -2.325 0.011  0.231  C08 9SW 11 
9SW C09 C12 C 0 1 N N R -5.163  -20.613 -34.158 -2.477 1.490  -0.130 C09 9SW 12 
9SW C11 C13 C 0 1 N N N -6.837  -22.019 -35.535 -3.572 -0.754 -0.218 C11 9SW 13 
9SW C12 C14 C 0 1 N N N -4.094  -21.446 -34.863 -2.432 1.649  -1.628 C12 9SW 14 
9SW C14 C15 C 0 1 N N N -3.382  -20.906 -36.078 -3.713 1.700  -2.419 C14 9SW 15 
9SW C16 C16 C 0 1 N N N -3.523  -18.665 -31.677 -0.157 3.140  2.365  C16 9SW 16 
9SW C18 C17 C 0 1 N N N -8.266  -23.056 -33.305 0.173  0.016  0.161  C18 9SW 17 
9SW C19 C18 C 0 1 N N N -9.163  -23.313 -32.075 1.402  -0.677 -0.430 C19 9SW 18 
9SW C23 C19 C 0 1 N N N -5.285  -24.325 -28.930 6.393  -0.906 -0.342 C23 9SW 19 
9SW C25 C20 C 0 1 N N N -3.260  -25.100 -27.531 8.888  -1.021 -0.299 C25 9SW 20 
9SW C27 C21 C 0 1 N N N -1.314  -26.080 -26.194 11.384 -1.136 -0.255 C27 9SW 21 
9SW O02 O1  O 0 1 N N N -4.676  -19.047 -32.412 -1.186 2.269  1.825  O02 9SW 22 
9SW O04 O2  O 0 1 N N N -3.776  -22.550 -34.452 -1.368 1.735  -2.194 O04 9SW 23 
9SW O05 O3  O 0 1 N N N -6.238  -22.744 -38.455 -7.458 -0.920 1.141  O05 9SW 24 
9SW O06 O4  O 0 1 N N N -4.445  -21.257 -31.938 -0.602 2.915  -0.207 O06 9SW 25 
9SW O07 O5  O 0 1 N N N -8.044  -21.206 -39.207 -5.894 -2.746 0.373  O07 9SW 26 
9SW O17 O6  O 0 1 N N N -8.693  -23.463 -38.369 -6.636 -1.059 -1.352 O17 9SW 27 
9SW P01 P1  P 0 1 N N N -7.729  -22.348 -38.200 -6.226 -1.316 0.184  P01 9SW 28 
9SW H1  H1  H 0 1 N N N -6.185  -22.757 -32.791 -1.088 -1.647 -0.371 H1  9SW 29 
9SW H2  H2  H 0 1 N N N -7.291  -21.471 -32.200 -1.124 -0.297 -1.531 H2  9SW 30 
9SW H3  H3  H 0 1 N N N -4.342  -22.217 -39.026 -9.152 -1.545 0.137  H3  9SW 31 
9SW H4  H4  H 0 1 N N N -5.682  -21.364 -39.863 -8.543 -2.661 1.383  H4  9SW 32 
9SW H5  H5  H 0 1 N N N -5.283  -20.956 -38.160 -9.379 -1.165 1.861  H5  9SW 33 
9SW H6  H6  H 0 1 N N N -9.460  -24.727 -30.482 2.642  -0.262 1.282  H6  9SW 34 
9SW H7  H7  H 0 1 N N N -8.192  -25.189 -31.668 2.721  0.971  0.001  H7  9SW 35 
9SW H8  H8  H 0 1 N N N -7.161  -22.876 -30.502 3.845  -1.861 -0.182 H8  9SW 36 
9SW H9  H9  H 0 1 N N N -7.985  -23.695 -29.131 3.924  -0.628 -1.464 H9  9SW 37 
9SW H10 H10 H 0 1 N N N -6.701  -25.766 -29.652 5.216  0.856  0.045  H10 9SW 38 
9SW H11 H11 H 0 1 N N N -5.825  -24.865 -30.935 5.137  -0.377 1.326  H11 9SW 39 
9SW H12 H12 H 0 1 N N N -5.117  -26.119 -27.781 7.712  0.741  0.089  H12 9SW 40 
9SW H13 H13 H 0 1 N N N -4.082  -26.062 -29.248 7.633  -0.492 1.370  H13 9SW 41 
9SW H14 H14 H 0 1 N N N -3.235  -26.932 -26.475 10.207 0.627  0.133  H14 9SW 42 
9SW H15 H15 H 0 1 N N N -2.202  -26.884 -27.944 10.128 -0.607 1.414  H15 9SW 43 
9SW H16 H16 H 0 1 N N N -0.064  -27.147 -24.802 12.703 0.512  0.176  H16 9SW 44 
9SW H17 H17 H 0 1 N N N -1.793  -27.634 -24.782 12.623 -0.721 1.458  H17 9SW 45 
9SW H18 H18 H 0 1 N N N -0.730  -28.151 -26.134 13.526 -1.052 -0.041 H18 9SW 46 
9SW H19 H19 H 0 1 N N N -7.703  -20.629 -36.626 -4.553 -0.400 1.666  H19 9SW 47 
9SW H20 H20 H 0 1 N N N -7.347  -20.390 -34.255 -2.206 -0.090 1.309  H20 9SW 48 
9SW H21 H21 H 0 1 N N N -5.208  -19.634 -34.657 -3.431 1.859  0.246  H21 9SW 49 
9SW H22 H22 H 0 1 N N N -7.072  -23.048 -35.226 -3.416 -1.823 -0.068 H22 9SW 50 
9SW H23 H23 H 0 1 N N N -2.640  -21.640 -36.425 -3.482 1.728  -3.484 H23 9SW 51 
9SW H24 H24 H 0 1 N N N -4.113  -20.718 -36.878 -4.311 0.816  -2.200 H24 9SW 52 
9SW H25 H25 H 0 1 N N N -2.874  -19.966 -35.817 -4.273 2.595  -2.146 H25 9SW 53 
9SW H26 H26 H 0 1 N N N -3.557  -17.584 -31.476 -0.127 3.037  3.450  H26 9SW 54 
9SW H27 H27 H 0 1 N N N -3.497  -19.214 -30.724 0.811  2.862  1.947  H27 9SW 55 
9SW H28 H28 H 0 1 N N N -2.621  -18.901 -32.261 -0.382 4.174  2.104  H28 9SW 56 
9SW H29 H29 H 0 1 N N N -8.886  -22.598 -34.089 0.225  1.086  -0.043 H29 9SW 57 
9SW H30 H30 H 0 1 N N N -7.886  -24.026 -33.658 0.146  -0.147 1.238  H30 9SW 58 
9SW H31 H31 H 0 1 N N N -9.285  -22.362 -31.536 1.428  -0.513 -1.507 H31 9SW 59 
9SW H32 H32 H 0 1 N N N -10.144 -23.660 -32.433 1.349  -1.746 -0.226 H32 9SW 60 
9SW H33 H33 H 0 1 N N N -4.609  -23.600 -29.407 6.340  -1.976 -0.139 H33 9SW 61 
9SW H34 H34 H 0 1 N N N -5.807  -23.842 -28.090 6.419  -0.743 -1.420 H34 9SW 62 
9SW H35 H35 H 0 1 N N N -2.575  -24.478 -28.125 8.835  -2.091 -0.095 H35 9SW 63 
9SW H36 H36 H 0 1 N N N -3.611  -24.529 -26.659 8.915  -0.858 -1.376 H36 9SW 64 
9SW H37 H37 H 0 1 N N N -0.468  -25.789 -26.833 11.331 -2.206 -0.051 H37 9SW 65 
9SW H38 H38 H 0 1 N N N -1.531  -25.271 -25.481 11.410 -0.972 -1.332 H38 9SW 66 
9SW H39 H39 H 0 1 N N N -9.307  -23.249 -39.061 -6.867 -0.141 -1.549 H39 9SW 67 
9SW H40 H40 H 0 1 N N N -8.717  -22.021 -36.114 -4.991 0.751  0.381  H40 9SW 68 
9SW H41 H41 H 0 1 N N N -5.853  -21.999 -36.027 -3.757 -0.559 -1.274 H41 9SW 69 
# 
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 
9SW O07 P01 DOUB N N 1  
9SW C15 O05 SING N N 2  
9SW O05 P01 SING N N 3  
9SW O17 P01 SING N N 4  
9SW P01 C03 SING N N 5  
9SW C03 C11 SING N N 6  
9SW C14 C12 SING N N 7  
9SW C11 C08 SING N N 8  
9SW C12 O04 DOUB N N 9  
9SW C12 C09 SING N N 10 
9SW C08 C09 SING N N 11 
9SW C08 C10 SING N N 12 
9SW C09 C13 SING N N 13 
9SW C18 C10 SING N N 14 
9SW C18 C19 SING N N 15 
9SW C13 O02 SING N N 16 
9SW C13 O06 DOUB N N 17 
9SW O02 C16 SING N N 18 
9SW C19 C20 SING N N 19 
9SW C20 C21 SING N N 20 
9SW C21 C22 SING N N 21 
9SW C22 C23 SING N N 22 
9SW C23 C24 SING N N 23 
9SW C24 C25 SING N N 24 
9SW C25 C26 SING N N 25 
9SW C26 C27 SING N N 26 
9SW C27 C28 SING N N 27 
9SW C10 H1  SING N N 28 
9SW C10 H2  SING N N 29 
9SW C15 H3  SING N N 30 
9SW C15 H4  SING N N 31 
9SW C15 H5  SING N N 32 
9SW C20 H6  SING N N 33 
9SW C20 H7  SING N N 34 
9SW C21 H8  SING N N 35 
9SW C21 H9  SING N N 36 
9SW C22 H10 SING N N 37 
9SW C22 H11 SING N N 38 
9SW C24 H12 SING N N 39 
9SW C24 H13 SING N N 40 
9SW C26 H14 SING N N 41 
9SW C26 H15 SING N N 42 
9SW C28 H16 SING N N 43 
9SW C28 H17 SING N N 44 
9SW C28 H18 SING N N 45 
9SW C03 H19 SING N N 46 
9SW C08 H20 SING N N 47 
9SW C09 H21 SING N N 48 
9SW C11 H22 SING N N 49 
9SW C14 H23 SING N N 50 
9SW C14 H24 SING N N 51 
9SW C14 H25 SING N N 52 
9SW C16 H26 SING N N 53 
9SW C16 H27 SING N N 54 
9SW C16 H28 SING N N 55 
9SW C18 H29 SING N N 56 
9SW C18 H30 SING N N 57 
9SW C19 H31 SING N N 58 
9SW C19 H32 SING N N 59 
9SW C23 H33 SING N N 60 
9SW C23 H34 SING N N 61 
9SW C25 H35 SING N N 62 
9SW C25 H36 SING N N 63 
9SW C27 H37 SING N N 64 
9SW C27 H38 SING N N 65 
9SW O17 H39 SING N N 66 
9SW C03 H40 SING N N 67 
9SW C11 H41 SING N N 68 
# 
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 
9SW InChI            InChI                1.03  "InChI=1S/C21H41O6P/c1-5-6-7-8-9-10-11-12-13-14-15-19(16-17-28(24,25)27-4)20(18(2)22)21(23)26-3/h19-20H,5-17H2,1-4H3,(H,24,25)/t19-,20+/m1/s1" 
9SW InChIKey         InChI                1.03  VBHWHUMRWJDMHN-UXHICEINSA-N                                                                                                                    
9SW SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCC[C@H](CC[P](O)(=O)OC)[C@H](C(C)=O)C(=O)OC"                                                                                        
9SW SMILES           CACTVS               3.385 "CCCCCCCCCCCC[CH](CC[P](O)(=O)OC)[CH](C(C)=O)C(=O)OC"                                                                                          
9SW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCC[C@H](CCP(=O)(O)OC)[C@H](C(=O)C)C(=O)OC"                                                                                          
9SW SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCC(CCP(=O)(O)OC)C(C(=O)C)C(=O)OC"                                                                                                  
# 
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 
9SW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9SW "Create component" 2017-07-09 EBI  
9SW "Initial release"  2018-01-24 RCSB 
# 
