data_GLE
# 
_chem_comp.id                                    GLE 
_chem_comp.name                                  "1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H32 F3 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        408.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GLE 
_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        1FDK 
_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 
GLE C1   C1   C 0 1 N N N 33.757 3.282  66.286 1.358  -0.110 -0.805 C1   GLE 1  
GLE O1   O1   O 0 1 N N N 34.400 2.300  67.128 0.444  0.098  0.272  O1   GLE 2  
GLE C2   C2   C 0 1 N N S 32.278 3.306  66.667 0.631  0.087  -2.137 C2   GLE 3  
GLE O2   O2   O 0 1 N N N 31.645 4.622  66.906 -0.444 -0.848 -2.236 O2   GLE 4  
GLE C3   C3   C 0 1 N N N 31.699 1.876  66.992 1.610  -0.135 -3.291 C3   GLE 5  
GLE O3   O3   O 0 1 N N N 30.480 1.353  66.375 0.931  0.049  -4.535 O3   GLE 6  
GLE C31  C31  C 0 1 N N N 29.732 0.823  67.450 1.893  -0.171 -5.568 C31  GLE 7  
GLE C32  C32  C 0 1 N N N 29.948 -0.733 67.651 1.227  0.012  -6.933 C32  GLE 8  
GLE F31  F31  F 0 1 N N N 30.959 -1.321 66.672 2.168  -0.204 -7.944 F31  GLE 9  
GLE F32  F32  F 0 1 N N N 28.659 -1.477 67.434 0.178  -0.904 -7.068 F32  GLE 10 
GLE F33  F33  F 0 1 N N N 30.416 -1.061 69.066 0.724  1.313  -7.035 F33  GLE 11 
GLE P2   P2   P 0 1 N N S 30.484 5.071  65.872 -1.797 0.011  -2.382 P2   GLE 12 
GLE O21  O21  O 0 1 N N N 29.705 6.357  66.572 -1.962 0.877  -1.193 O21  GLE 13 
GLE O22  O22  O 0 1 N N N 31.160 5.593  64.654 -1.712 0.926  -3.704 O22  GLE 14 
GLE C2P  C2P  C 0 1 N N N 28.162 4.536  65.263 -4.220 -0.166 -2.626 C2P  GLE 15 
GLE O23  O23  O 0 1 N N N 29.428 3.930  65.468 -3.056 -0.984 -2.500 O23  GLE 16 
GLE C11  C11  C 0 1 N N N 35.830 2.219  66.931 1.178  -0.100 1.481  C11  GLE 17 
GLE C12  C12  C 0 1 N N N 36.158 0.752  66.712 0.252  0.109  2.681  C12  GLE 18 
GLE C13  C13  C 0 1 N N N 37.696 0.513  66.685 1.039  -0.103 3.976  C13  GLE 19 
GLE C14  C14  C 0 1 N N N 38.153 -0.104 65.336 0.113  0.106  5.175  C14  GLE 20 
GLE C15  C15  C 0 1 N N N 39.019 0.926  64.455 0.900  -0.105 6.470  C15  GLE 21 
GLE C16  C16  C 0 1 N N N 38.390 1.152  63.004 -0.025 0.104  7.670  C16  GLE 22 
GLE C17  C17  C 0 1 N N N 39.198 0.395  61.927 0.761  -0.108 8.965  C17  GLE 23 
GLE C18  C18  C 0 1 N N N 40.140 1.364  61.189 -0.164 0.101  10.165 C18  GLE 24 
GLE C19  C19  C 0 1 N N N 41.634 1.077  61.509 0.622  -0.111 11.459 C19  GLE 25 
GLE C20  C20  C 0 1 N N N 42.431 0.653  60.242 -0.303 0.098  12.659 C20  GLE 26 
GLE H11  1H1  H 0 1 N N N 34.238 4.286  66.341 2.178  0.603  -0.730 H11  GLE 27 
GLE H12  2H1  H 0 1 N N N 33.924 3.101  65.198 1.753  -1.125 -0.755 H12  GLE 28 
GLE H2   H2   H 0 1 N N N 31.368 3.481  66.046 0.235  1.102  -2.187 H2   GLE 29 
GLE H31  1H3  H 0 1 N N N 32.511 1.136  66.805 2.430  0.578  -3.215 H31  GLE 30 
GLE H32  2H3  H 0 1 N N N 31.567 1.812  68.097 2.005  -1.150 -3.241 H32  GLE 31 
GLE H311 1H31 H 0 0 N N N 29.944 1.378  68.393 2.709  0.542  -5.463 H311 GLE 32 
GLE H312 2H31 H 0 0 N N N 28.648 1.062  67.336 2.285  -1.185 -5.488 H312 GLE 33 
GLE HO2  HO2  H 0 1 N N N 30.478 5.856  64.047 -1.605 0.325  -4.454 HO2  GLE 34 
GLE H2P1 1H2P H 0 0 N N N 27.429 3.744  64.982 -5.103 -0.800 -2.709 H2P1 GLE 35 
GLE H2P2 2H2P H 0 0 N N N 27.828 5.135  66.142 -4.313 0.472  -1.747 H2P2 GLE 36 
GLE H2P3 3H2P H 0 0 N N N 28.200 5.364  64.518 -4.133 0.454  -3.518 H2P3 GLE 37 
GLE H111 1H11 H 0 0 N N N 36.199 2.879  66.112 2.001  0.613  1.528  H111 GLE 38 
GLE H112 2H11 H 0 0 N N N 36.415 2.681  67.759 1.576  -1.114 1.502  H112 GLE 39 
GLE H121 1H12 H 0 0 N N N 35.656 0.103  67.468 -0.569 -0.604 2.634  H121 GLE 40 
GLE H122 2H12 H 0 0 N N N 35.666 0.355  65.792 -0.144 1.124  2.660  H122 GLE 41 
GLE H131 1H13 H 0 0 N N N 38.258 1.447  66.917 1.862  0.610  4.022  H131 GLE 42 
GLE H132 2H13 H 0 0 N N N 38.027 -0.107 67.550 1.437  -1.117 3.997  H132 GLE 43 
GLE H141 1H14 H 0 0 N N N 38.705 -1.059 65.496 -0.708 -0.606 5.129  H141 GLE 44 
GLE H142 2H14 H 0 0 N N N 37.283 -0.496 64.757 -0.283 1.121  5.154  H142 GLE 45 
GLE H151 1H15 H 0 0 N N N 39.160 1.894  64.989 1.723  0.608  6.517  H151 GLE 46 
GLE H152 2H15 H 0 0 N N N 40.084 0.603  64.387 1.298  -1.120 6.491  H152 GLE 47 
GLE H161 1H16 H 0 0 N N N 37.309 0.877  62.976 -0.847 -0.609 7.623  H161 GLE 48 
GLE H162 2H16 H 0 0 N N N 38.295 2.236  62.761 -0.423 1.118  7.649  H162 GLE 49 
GLE H171 1H17 H 0 0 N N N 39.747 -0.475 62.354 1.584  0.605  9.011  H171 GLE 50 
GLE H172 2H17 H 0 0 N N N 38.535 -0.159 61.222 1.159  -1.123 8.986  H172 GLE 51 
GLE H181 1H18 H 0 0 N N N 39.951 1.353  60.090 -0.986 -0.612 10.118 H181 GLE 52 
GLE H182 2H18 H 0 0 N N N 39.876 2.426  61.402 -0.562 1.116  10.144 H182 GLE 53 
GLE H191 1H19 H 0 0 N N N 42.113 1.946  62.016 1.445  0.602  11.506 H191 GLE 54 
GLE H192 2H19 H 0 0 N N N 41.735 0.321  62.322 1.020  -1.125 11.481 H192 GLE 55 
GLE H201 1H20 H 0 0 N N N 43.502 0.447  60.471 0.257  -0.052 13.582 H201 GLE 56 
GLE H202 2H20 H 0 0 N N N 41.951 -0.216 59.734 -0.701 1.113  12.638 H202 GLE 57 
GLE H203 3H20 H 0 0 N N N 42.329 1.408  59.428 -1.125 -0.615 12.613 H203 GLE 58 
# 
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 
GLE C1  O1   SING N N 1  
GLE C1  C2   SING N N 2  
GLE C1  H11  SING N N 3  
GLE C1  H12  SING N N 4  
GLE O1  C11  SING N N 5  
GLE C2  O2   SING N N 6  
GLE C2  C3   SING N N 7  
GLE C2  H2   SING N N 8  
GLE O2  P2   SING N N 9  
GLE C3  O3   SING N N 10 
GLE C3  H31  SING N N 11 
GLE C3  H32  SING N N 12 
GLE O3  C31  SING N N 13 
GLE C31 C32  SING N N 14 
GLE C31 H311 SING N N 15 
GLE C31 H312 SING N N 16 
GLE C32 F31  SING N N 17 
GLE C32 F32  SING N N 18 
GLE C32 F33  SING N N 19 
GLE P2  O21  DOUB N N 20 
GLE P2  O22  SING N N 21 
GLE P2  O23  SING N N 22 
GLE O22 HO2  SING N N 23 
GLE C2P O23  SING N N 24 
GLE C2P H2P1 SING N N 25 
GLE C2P H2P2 SING N N 26 
GLE C2P H2P3 SING N N 27 
GLE C11 C12  SING N N 28 
GLE C11 H111 SING N N 29 
GLE C11 H112 SING N N 30 
GLE C12 C13  SING N N 31 
GLE C12 H121 SING N N 32 
GLE C12 H122 SING N N 33 
GLE C13 C14  SING N N 34 
GLE C13 H131 SING N N 35 
GLE C13 H132 SING N N 36 
GLE C14 C15  SING N N 37 
GLE C14 H141 SING N N 38 
GLE C14 H142 SING N N 39 
GLE C15 C16  SING N N 40 
GLE C15 H151 SING N N 41 
GLE C15 H152 SING N N 42 
GLE C16 C17  SING N N 43 
GLE C16 H161 SING N N 44 
GLE C16 H162 SING N N 45 
GLE C17 C18  SING N N 46 
GLE C17 H171 SING N N 47 
GLE C17 H172 SING N N 48 
GLE C18 C19  SING N N 49 
GLE C18 H181 SING N N 50 
GLE C18 H182 SING N N 51 
GLE C19 C20  SING N N 52 
GLE C19 H191 SING N N 53 
GLE C19 H192 SING N N 54 
GLE C20 H201 SING N N 55 
GLE C20 H202 SING N N 56 
GLE C20 H203 SING N N 57 
# 
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 
GLE SMILES           ACDLabs              10.04 FC(F)(F)COCC(OP(=O)(OC)O)COCCCCCCCCCC                                                                                                   
GLE InChI            InChI                1.02b InChI=1/C16H32F3O6P/c1-3-4-5-6-7-8-9-10-11-23-12-15(25-26(20,21)22-2)13-24-14-16(17,18)19/h15H,3-14H2,1-2H3,(H,20,21)/t15-/m0/s1/f/h20H 
GLE InChIKey         InChI                1.02b YBCDZAGHRGXDRX-QTNNGFIUDV                                                                                                               
GLE SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCOC[C@@H](COCC(F)(F)F)O[P@](O)(=O)OC                                                                                           
GLE SMILES           CACTVS               3.341 CCCCCCCCCCOC[CH](COCC(F)(F)F)O[P](O)(=O)OC                                                                                              
GLE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOCC(COCC(F)(F)F)O[P@@](=O)(O)OC                                                                                               
GLE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOCC(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 
GLE "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-2-(decyloxy)-1-[(2,2,2-trifluoroethoxy)methyl]ethyl methyl hydrogen (S)-phosphate" 
GLE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[1-decoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl hydrogen phosphate"              
# 
