data_MJI
# 
_chem_comp.id                                    MJI 
_chem_comp.name                                  "1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE METHANE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H44 F3 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MJ33 INHIBITOR" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        492.550 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MJI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1FX9 
_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 
MJI C1   C1   C 0 1 N N N 38.382 35.466 34.609 1.359  0.101  -3.741  C1   MJI 1  
MJI O1   O1   O 0 1 N N N 39.059 35.980 33.497 0.449  -0.102 -2.658  O1   MJI 2  
MJI C2   C2   C 0 1 N N R 39.217 34.372 35.209 0.623  -0.092 -5.069  C2   MJI 3  
MJI O2   O2   O 0 1 N N N 38.399 33.321 35.739 -0.446 0.850  -5.162  O2   MJI 4  
MJI C3   C3   C 0 1 N N N 40.094 33.785 34.128 1.597  0.125  -6.229  C3   MJI 5  
MJI O3   O3   O 0 1 N N N 41.300 33.417 34.762 0.909  -0.055 -7.468  O3   MJI 6  
MJI C31  C31  C 0 1 N N N 41.509 34.206 35.907 1.867  0.160  -8.507  C31  MJI 7  
MJI C32  C32  C 0 1 N N N 42.678 33.649 36.647 1.192  -0.019 -9.868  C32  MJI 8  
MJI F31  F31  F 0 1 N N N 42.644 33.967 37.948 2.129  0.191  -10.885 F31  MJI 9  
MJI F32  F32  F 0 1 N N N 43.836 34.106 36.165 0.680  -1.317 -9.967  F32  MJI 10 
MJI F33  F33  F 0 1 N N N 42.731 32.314 36.566 0.149  0.904  -9.997  F33  MJI 11 
MJI P2   P2   P 0 1 N N R 38.129 33.200 37.316 -1.806 -0.001 -5.300  P2   MJI 12 
MJI O21  O21  O 0 1 N N N 37.225 32.006 37.561 -1.970 -0.865 -4.110  O21  MJI 13 
MJI O22  O22  O 0 1 N N N 37.701 34.539 37.847 -1.734 -0.916 -6.623  O22  MJI 14 
MJI C2P  C2P  C 0 1 N N N 39.991 31.437 37.782 -4.230 0.191  -5.530  C2P  MJI 15 
MJI O23  O23  O 0 1 N N N 39.573 32.813 37.886 -3.059 1.003  -5.410  O23  MJI 16 
MJI C11  C11  C 0 1 N N N 38.193 36.552 32.552 1.192  0.091  -1.453  C11  MJI 17 
MJI C12  C12  C 0 1 N N N 38.864 37.739 31.887 0.272  -0.113 -0.248  C12  MJI 18 
MJI C13  C13  C 0 1 N N N 37.839 38.519 31.084 1.067  0.094  1.041   C13  MJI 19 
MJI C14  C14  C 0 1 N N N 38.460 39.707 30.370 0.147  -0.110 2.246   C14  MJI 20 
MJI C15  C15  C 0 1 N N N 38.759 39.321 28.927 0.942  0.097  3.537   C15  MJI 21 
MJI C16  C16  C 0 1 N N N 39.463 40.475 28.230 0.022  -0.107 4.742   C16  MJI 22 
MJI C17  C17  C 0 1 N N N 38.446 41.301 27.457 0.817  0.099  6.032   C17  MJI 23 
MJI C18  C18  C 0 1 N N N 39.078 41.829 26.177 -0.102 -0.104 7.237   C18  MJI 24 
MJI C19  C19  C 0 1 N N N 39.701 43.195 26.445 0.692  0.102  8.527   C19  MJI 25 
MJI C20  C20  C 0 1 N N N 41.158 43.188 25.987 -0.227 -0.101 9.732   C20  MJI 26 
MJI C21  C21  C 0 1 N N N 41.905 42.065 26.688 0.567  0.105  11.023  C21  MJI 27 
MJI C22  C22  C 0 1 N N N 43.337 42.493 26.991 -0.352 -0.098 12.228  C22  MJI 28 
MJI C23  C23  C 0 1 N N N 43.812 41.657 28.183 0.442  0.108  13.518  C23  MJI 29 
MJI C24  C24  C 0 1 N N N 43.279 40.248 27.936 -0.477 -0.096 14.723  C24  MJI 30 
MJI C25  C25  C 0 1 N N N 44.133 39.637 26.830 0.317  0.111  16.013  C25  MJI 31 
MJI C26  C26  C 0 1 N N N 43.955 38.126 26.803 -0.602 -0.093 17.218  C26  MJI 32 
MJI H11  1H1  H 0 1 N N N 38.113 36.255 35.349 1.761  1.113  -3.693  H11  MJI 33 
MJI H12  2H1  H 0 1 N N N 37.347 35.129 34.363 2.175  -0.617 -3.670  H12  MJI 34 
MJI H21  1H2  H 0 1 N N N 39.823 34.808 36.036 0.221  -1.104 -5.117  H21  MJI 35 
MJI H31  1H3  H 0 1 N N N 39.612 32.948 33.569 1.999  1.137  -6.180  H31  MJI 36 
MJI H32  2H3  H 0 1 N N N 40.239 34.464 33.255 2.413  -0.593 -6.157  H32  MJI 37 
MJI H311 1H31 H 0 0 N N N 41.626 35.288 35.668 2.265  1.171  -8.429  H311 MJI 38 
MJI H312 2H31 H 0 0 N N N 40.597 34.291 36.543 2.679  -0.559 -8.407  H312 MJI 39 
MJI HO21 1HO2 H 0 0 N N N 37.541 34.467 38.780 -1.627 -0.315 -7.373  HO21 MJI 40 
MJI H2P1 1H2P H 0 0 N N N 40.997 31.167 38.179 -5.109 0.831  -5.608  H2P1 MJI 41 
MJI H2P2 2H2P H 0 0 N N N 39.222 30.783 38.256 -4.151 -0.428 -6.423  H2P2 MJI 42 
MJI H2P3 3H2P H 0 0 N N N 39.917 31.110 36.718 -4.321 -0.446 -4.651  H2P3 MJI 43 
MJI H111 1H11 H 0 0 N N N 37.833 35.803 31.807 1.596  1.103  -1.434  H111 MJI 44 
MJI H112 2H11 H 0 0 N N N 37.208 36.824 32.998 2.010  -0.627 -1.411  H112 MJI 45 
MJI H121 1H12 H 0 0 N N N 39.402 38.383 32.620 -0.132 -1.125 -0.267  H121 MJI 46 
MJI H122 2H12 H 0 0 N N N 39.740 37.434 31.268 -0.546 0.605  -0.290  H122 MJI 47 
MJI H131 1H13 H 0 0 N N N 37.295 37.857 30.370 1.471  1.106  1.060   H131 MJI 48 
MJI H132 2H13 H 0 0 N N N 36.980 38.833 31.721 1.885  -0.624 1.083   H132 MJI 49 
MJI H141 1H14 H 0 0 N N N 37.827 40.622 30.441 -0.257 -1.122 2.227   H141 MJI 50 
MJI H142 2H14 H 0 0 N N N 39.360 40.096 30.899 -0.671 0.608  2.204   H142 MJI 51 
MJI H151 1H15 H 0 0 N N N 39.336 38.369 28.855 1.346  1.109  3.556   H151 MJI 52 
MJI H152 2H15 H 0 0 N N N 37.844 38.992 28.380 1.760  -0.621 3.578   H152 MJI 53 
MJI H161 1H16 H 0 0 N N N 40.056 41.096 28.940 -0.382 -1.119 4.723   H161 MJI 54 
MJI H162 2H16 H 0 0 N N N 40.301 40.126 27.582 -0.796 0.611  4.700   H162 MJI 55 
MJI H171 1H17 H 0 0 N N N 37.507 40.732 27.258 1.221  1.111  6.051   H171 MJI 56 
MJI H172 2H17 H 0 0 N N N 38.010 42.118 28.077 1.635  -0.619 6.074   H172 MJI 57 
MJI H181 1H18 H 0 0 N N N 39.809 41.110 25.740 -0.507 -1.116 7.218   H181 MJI 58 
MJI H182 2H18 H 0 0 N N N 38.354 41.854 25.328 -0.921 0.614  7.195   H182 MJI 59 
MJI H191 1H19 H 0 0 N N N 39.116 44.023 25.980 1.096  1.114  8.546   H191 MJI 60 
MJI H192 2H19 H 0 0 N N N 39.595 43.504 27.510 1.510  -0.616 8.569   H192 MJI 61 
MJI H201 1H20 H 0 0 N N N 41.250 43.127 24.877 -0.632 -1.113 9.713   H201 MJI 62 
MJI H202 2H20 H 0 0 N N N 41.650 44.177 26.134 -1.046 0.617  9.691   H202 MJI 63 
MJI H211 1H21 H 0 0 N N N 41.371 41.718 27.603 0.971  1.117  11.042  H211 MJI 64 
MJI H212 2H21 H 0 0 N N N 41.868 41.114 26.106 1.385  -0.613 11.065  H212 MJI 65 
MJI H221 1H22 H 0 0 N N N 44.012 42.418 26.107 -0.757 -1.110 12.209  H221 MJI 66 
MJI H222 2H22 H 0 0 N N N 43.440 43.590 27.157 -1.171 0.620  12.186  H222 MJI 67 
MJI H231 1H23 H 0 0 N N N 44.914 41.696 28.345 0.846  1.120  13.537  H231 MJI 68 
MJI H232 2H23 H 0 0 N N N 43.517 42.079 29.171 1.260  -0.610 13.560  H232 MJI 69 
MJI H241 1H24 H 0 0 N N N 43.245 39.623 28.859 -0.882 -1.108 14.704  H241 MJI 70 
MJI H242 2H24 H 0 0 N N N 42.187 40.225 27.709 -1.296 0.622  14.681  H242 MJI 71 
MJI H251 1H25 H 0 0 N N N 43.922 40.099 25.837 0.721  1.123  16.033  H251 MJI 72 
MJI H252 2H25 H 0 0 N N N 45.205 39.928 26.922 1.135  -0.607 16.055  H252 MJI 73 
MJI H261 1H26 H 0 0 N N N 44.579 37.679 25.994 -0.036 0.054  18.138  H261 MJI 74 
MJI H262 2H26 H 0 0 N N N 44.165 37.663 27.795 -1.421 0.625  17.177  H262 MJI 75 
MJI H263 3H26 H 0 0 N N N 42.882 37.834 26.710 -1.007 -1.105 17.199  H263 MJI 76 
# 
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 
MJI C1  O1   SING N N 1  
MJI C1  C2   SING N N 2  
MJI C1  H11  SING N N 3  
MJI C1  H12  SING N N 4  
MJI O1  C11  SING N N 5  
MJI C2  O2   SING N N 6  
MJI C2  C3   SING N N 7  
MJI C2  H21  SING N N 8  
MJI O2  P2   SING N N 9  
MJI C3  O3   SING N N 10 
MJI C3  H31  SING N N 11 
MJI C3  H32  SING N N 12 
MJI O3  C31  SING N N 13 
MJI C31 C32  SING N N 14 
MJI C31 H311 SING N N 15 
MJI C31 H312 SING N N 16 
MJI C32 F31  SING N N 17 
MJI C32 F32  SING N N 18 
MJI C32 F33  SING N N 19 
MJI P2  O21  DOUB N N 20 
MJI P2  O22  SING N N 21 
MJI P2  O23  SING N N 22 
MJI O22 HO21 SING N N 23 
MJI C2P O23  SING N N 24 
MJI C2P H2P1 SING N N 25 
MJI C2P H2P2 SING N N 26 
MJI C2P H2P3 SING N N 27 
MJI C11 C12  SING N N 28 
MJI C11 H111 SING N N 29 
MJI C11 H112 SING N N 30 
MJI C12 C13  SING N N 31 
MJI C12 H121 SING N N 32 
MJI C12 H122 SING N N 33 
MJI C13 C14  SING N N 34 
MJI C13 H131 SING N N 35 
MJI C13 H132 SING N N 36 
MJI C14 C15  SING N N 37 
MJI C14 H141 SING N N 38 
MJI C14 H142 SING N N 39 
MJI C15 C16  SING N N 40 
MJI C15 H151 SING N N 41 
MJI C15 H152 SING N N 42 
MJI C16 C17  SING N N 43 
MJI C16 H161 SING N N 44 
MJI C16 H162 SING N N 45 
MJI C17 C18  SING N N 46 
MJI C17 H171 SING N N 47 
MJI C17 H172 SING N N 48 
MJI C18 C19  SING N N 49 
MJI C18 H181 SING N N 50 
MJI C18 H182 SING N N 51 
MJI C19 C20  SING N N 52 
MJI C19 H191 SING N N 53 
MJI C19 H192 SING N N 54 
MJI C20 C21  SING N N 55 
MJI C20 H201 SING N N 56 
MJI C20 H202 SING N N 57 
MJI C21 C22  SING N N 58 
MJI C21 H211 SING N N 59 
MJI C21 H212 SING N N 60 
MJI C22 C23  SING N N 61 
MJI C22 H221 SING N N 62 
MJI C22 H222 SING N N 63 
MJI C23 C24  SING N N 64 
MJI C23 H231 SING N N 65 
MJI C23 H232 SING N N 66 
MJI C24 C25  SING N N 67 
MJI C24 H241 SING N N 68 
MJI C24 H242 SING N N 69 
MJI C25 C26  SING N N 70 
MJI C25 H251 SING N N 71 
MJI C25 H252 SING N N 72 
MJI C26 H261 SING N N 73 
MJI C26 H262 SING N N 74 
MJI C26 H263 SING N N 75 
# 
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 
MJI SMILES           ACDLabs              10.04 FC(F)(F)COCC(OP(=O)(OC)O)COCCCCCCCCCCCCCCCC                                                                                                               
MJI InChI            InChI                1.02b InChI=1/C22H44F3O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-18-21(31-32(26,27)28-2)19-30-20-22(23,24)25/h21H,3-20H2,1-2H3,(H,26,27)/t21-/m1/s1/f/h26H 
MJI InChIKey         InChI                1.02b XPTFBVFCGHXMRK-GECCEJMXDG                                                                                                                                 
MJI SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@@](O)(=O)OC                                                                                                       
MJI SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCOC[CH](COCC(F)(F)F)O[P](O)(=O)OC                                                                                                          
MJI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@](=O)(O)OC                                                                                                        
MJI SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)(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 
MJI "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-2-(hexadecyloxy)-1-[(2,2,2-trifluoroethoxy)methyl]ethyl methyl hydrogen (R)-phosphate" 
MJI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl hydrogen phosphate"         
# 
