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 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 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 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" GLE InChI InChI 1.03 "InChI=1S/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" GLE InChIKey InChI 1.03 YBCDZAGHRGXDRX-HNNXBMFYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GLE "Create component" 1999-07-08 EBI GLE "Modify descriptor" 2011-06-04 RCSB #