data_GGS # _chem_comp.id GGS _chem_comp.name "phosphonooxy-[(10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-phosphinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H36 O6 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-16 _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 466.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GGS _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 3AE0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 GGS C1 C1 C 0 1 N N N 23.679 9.311 22.886 2.232 -0.741 -0.469 C1 GGS 1 GGS S1 S1 S 0 1 N N N 23.090 10.032 21.511 3.154 0.650 0.243 S1 GGS 2 GGS C2 C2 C 0 1 N N N 23.297 9.775 24.234 2.468 -1.977 0.360 C2 GGS 3 GGS C3 C3 C 0 1 N N N 22.454 10.767 24.514 1.471 -2.539 0.997 C3 GGS 4 GGS C4 C4 C 0 1 N N N 21.542 10.632 25.660 1.674 -3.853 1.707 C4 GGS 5 GGS C5 C5 C 0 1 N N N 22.388 12.050 23.732 0.119 -1.872 1.020 C5 GGS 6 GGS C6 C6 C 0 1 N N N 22.082 13.106 24.761 -0.752 -2.446 -0.100 C6 GGS 7 GGS C7 C7 C 0 1 N N N 22.885 14.330 24.891 -2.103 -1.779 -0.077 C7 GGS 8 GGS C8 C8 C 0 1 N N N 23.915 14.577 24.093 -3.192 -2.506 -0.047 C8 GGS 9 GGS C9 C9 C 0 1 N N N 23.715 15.537 22.950 -4.534 -1.846 0.140 C9 GGS 10 GGS PA PA P 0 1 N N N 22.601 8.481 20.250 5.155 0.234 -0.320 PA GGS 11 GGS PB PB P 0 1 N N N 19.915 7.335 20.333 7.708 1.660 0.163 PB GGS 12 GGS C10 C10 C 0 1 N N N 25.213 13.929 24.352 -3.103 -4.003 -0.200 C10 GGS 13 GGS C11 C11 C 0 1 N N N 23.141 16.799 23.539 -5.175 -1.597 -1.226 C11 GGS 14 GGS C12 C12 C 0 1 N N N 23.427 18.121 22.953 -6.517 -0.938 -1.039 C12 GGS 15 GGS C13 C13 C 0 1 N N N 22.888 19.180 23.541 -6.728 0.264 -1.516 C13 GGS 16 GGS C14 C14 C 0 1 N N N 21.905 18.945 24.607 -5.619 1.000 -2.222 C14 GGS 17 GGS C15 C15 C 0 1 N N N 23.279 20.580 23.127 -8.081 0.909 -1.360 C15 GGS 18 GGS C16 C16 C 0 1 N N N 22.018 21.385 22.940 -8.080 1.801 -0.117 C16 GGS 19 GGS C17 C17 C 0 1 N N N 20.959 21.023 21.974 -9.433 2.446 0.039 C17 GGS 20 GGS C18 C18 C 0 1 N N N 20.929 20.003 21.111 -10.098 2.311 1.160 C18 GGS 21 GGS C19 C19 C 0 1 N N N 21.196 20.305 19.661 -9.432 1.691 2.361 C19 GGS 22 GGS O1A O1A O 0 1 N N N 23.212 8.758 18.899 5.566 -1.071 0.247 O1A GGS 23 GGS O1B O1B O 0 1 N N N 18.946 8.117 21.182 8.179 1.427 -1.220 O1B GGS 24 GGS C20 C20 C 0 1 N N N 20.570 18.617 21.476 -11.529 2.774 1.247 C20 GGS 25 GGS O2A O2A O 0 1 N N N 23.032 7.189 20.902 5.260 0.178 -1.926 O2A GGS 26 GGS O2B O2B O 0 1 N N N 20.653 6.266 21.114 8.016 3.183 0.586 O2B GGS 27 GGS O3A O3A O 0 1 N N N 20.999 8.509 20.056 6.122 1.391 0.242 O3A GGS 28 GGS O3B O3B O 0 1 N N N 19.385 6.920 18.977 8.472 0.660 1.167 O3B GGS 29 GGS H1 H1 H 0 1 N N N 23.352 8.262 22.832 1.168 -0.506 -0.476 H1 GGS 30 GGS H1A H1A H 0 1 N N N 24.772 9.426 22.834 2.572 -0.918 -1.489 H1A GGS 31 GGS H2 H2 H 0 1 N N N 23.743 9.261 25.073 3.460 -2.400 0.430 H2 GGS 32 GGS H4 H4 H 0 1 N N N 20.922 11.537 25.744 1.986 -3.666 2.734 H4 GGS 33 GGS H4A H4A H 0 1 N N N 20.894 9.756 25.511 0.740 -4.414 1.707 H4A GGS 34 GGS H4B H4B H 0 1 N N N 22.128 10.503 26.582 2.444 -4.428 1.192 H4B GGS 35 GGS H5 H5 H 0 1 N N N 23.342 12.255 23.225 -0.359 -2.053 1.982 H5 GGS 36 GGS H5A H5A H 0 1 N N N 21.602 12.006 22.963 0.242 -0.799 0.871 H5A GGS 37 GGS H6 H6 H 0 1 N N N 21.062 13.448 24.534 -0.273 -2.265 -1.062 H6 GGS 38 GGS H6A H6A H 0 1 N N N 22.163 12.599 25.734 -0.873 -3.519 0.049 H6A GGS 39 GGS H7 H7 H 0 1 N N N 22.629 15.047 25.657 -2.173 -0.701 -0.086 H7 GGS 40 GGS H9 H9 H 0 1 N N N 24.674 15.747 22.454 -5.179 -2.496 0.732 H9 GGS 41 GGS H9A H9A H 0 1 N N N 23.023 15.111 22.208 -4.402 -0.896 0.658 H9A GGS 42 GGS H10 H10 H 0 1 N N N 25.942 14.251 23.594 -2.881 -4.454 0.767 H10 GGS 43 GGS H10A H10A H 0 0 N N N 25.573 14.216 25.351 -4.053 -4.387 -0.571 H10A GGS 44 GGS H10B H10B H 0 0 N N N 25.093 12.837 24.305 -2.311 -4.249 -0.907 H10B GGS 45 GGS H11 H11 H 0 1 N N N 22.049 16.681 23.486 -4.530 -0.948 -1.818 H11 GGS 46 GGS H11A H11A H 0 0 N N N 23.519 16.844 24.571 -5.306 -2.548 -1.744 H11A GGS 47 GGS H12 H12 H 0 1 N N N 24.052 18.223 22.078 -7.304 -1.455 -0.511 H12 GGS 48 GGS H14 H14 H 0 1 N N N 21.548 19.910 24.997 -5.582 0.688 -3.266 H14 GGS 49 GGS H14A H14A H 0 0 N N N 21.055 18.376 24.203 -5.804 2.073 -2.170 H14A GGS 50 GGS H14B H14B H 0 0 N N N 22.376 18.373 25.420 -4.668 0.772 -1.741 H14B GGS 51 GGS H15 H15 H 0 1 N N N 23.905 21.040 23.906 -8.299 1.514 -2.241 H15 GGS 52 GGS H15A H15A H 0 0 N N N 23.846 20.547 22.185 -8.842 0.137 -1.253 H15A GGS 53 GGS H16 H16 H 0 1 N N N 21.524 21.376 23.923 -7.863 1.196 0.764 H16 GGS 54 GGS H16A H16A H 0 0 N N N 22.359 22.384 22.630 -7.319 2.573 -0.224 H16A GGS 55 GGS H17 H17 H 0 1 N N N 20.094 21.669 21.964 -9.854 3.021 -0.772 H17 GGS 56 GGS H19 H19 H 0 1 N N N 21.138 19.375 19.076 -8.382 1.502 2.137 H19 GGS 57 GGS H19A H19A H 0 0 N N N 20.445 21.018 19.291 -9.505 2.372 3.209 H19A GGS 58 GGS H19B H19B H 0 0 N N N 22.200 20.742 19.557 -9.926 0.751 2.607 H19B GGS 59 GGS H20 H20 H 0 1 N N N 20.624 17.977 20.583 -12.194 1.957 0.966 H20 GGS 60 GGS H20A H20A H 0 0 N N N 21.272 18.245 22.237 -11.749 3.086 2.268 H20A GGS 61 GGS H20B H20B H 0 0 N N N 19.547 18.598 21.880 -11.681 3.615 0.570 H20B GGS 62 GGS HO2A HO2A H 0 0 N N N 23.645 6.737 20.335 5.005 1.001 -2.365 HO2A GGS 63 GGS HO2B HO2B H 0 0 N N N 20.366 6.280 22.020 8.954 3.416 0.561 HO2B GGS 64 GGS HO3B HO3B H 0 0 N N N 18.493 7.231 18.876 8.212 0.757 2.093 HO3B GGS 65 # 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 GGS C1 S1 SING N N 1 GGS C1 C2 SING N N 2 GGS S1 PA SING N N 3 GGS C2 C3 DOUB N N 4 GGS C3 C4 SING N N 5 GGS C3 C5 SING N Z 6 GGS C5 C6 SING N N 7 GGS C6 C7 SING N N 8 GGS C7 C8 DOUB N N 9 GGS C8 C9 SING N N 10 GGS C8 C10 SING N N 11 GGS C9 C11 SING N N 12 GGS PA O1A DOUB N N 13 GGS PA O2A SING N N 14 GGS PA O3A SING N N 15 GGS PB O1B DOUB N N 16 GGS PB O2B SING N N 17 GGS PB O3A SING N N 18 GGS PB O3B SING N E 19 GGS C11 C12 SING N N 20 GGS C12 C13 DOUB N N 21 GGS C13 C14 SING N N 22 GGS C13 C15 SING N N 23 GGS C15 C16 SING N N 24 GGS C16 C17 SING N N 25 GGS C17 C18 DOUB N N 26 GGS C18 C19 SING N N 27 GGS C18 C20 SING N N 28 GGS C1 H1 SING N N 29 GGS C1 H1A SING N N 30 GGS C2 H2 SING N N 31 GGS C4 H4 SING N N 32 GGS C4 H4A SING N N 33 GGS C4 H4B SING N N 34 GGS C5 H5 SING N N 35 GGS C5 H5A SING N N 36 GGS C6 H6 SING N N 37 GGS C6 H6A SING N N 38 GGS C7 H7 SING N E 39 GGS C9 H9 SING N N 40 GGS C9 H9A SING N N 41 GGS C10 H10 SING N N 42 GGS C10 H10A SING N N 43 GGS C10 H10B SING N N 44 GGS C11 H11 SING N N 45 GGS C11 H11A SING N N 46 GGS C12 H12 SING N N 47 GGS C14 H14 SING N N 48 GGS C14 H14A SING N N 49 GGS C14 H14B SING N N 50 GGS C15 H15 SING N N 51 GGS C15 H15A SING N N 52 GGS C16 H16 SING N N 53 GGS C16 H16A SING N N 54 GGS C17 H17 SING N N 55 GGS C19 H19 SING N N 56 GGS C19 H19A SING N N 57 GGS C19 H19B SING N N 58 GGS C20 H20 SING N N 59 GGS C20 H20A SING N N 60 GGS C20 H20B SING N N 61 GGS O2A HO2A SING N N 62 GGS O2B HO2B SING N N 63 GGS O3B HO3B SING N N 64 # 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 GGS SMILES_CANONICAL CACTVS 3.352 "CC(C)=CCCC(/C)=C/CC/C(C)=C/CCC(\C)=C/CS[P](O)(=O)O[P](O)(O)=O" GGS SMILES CACTVS 3.352 "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O" GGS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=CCC/C(=C/CCC(=CCCC(=CCS[P@@](=O)(O)OP(=O)(O)O)C)C)/C)C" GGS SMILES "OpenEye OEToolkits" 1.7.0 "CC(=CCCC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)C)C" GGS InChI InChI 1.03 "InChI=1S/C20H36O6P2S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-29-28(24,25)26-27(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13?,20-15-" GGS InChIKey InChI 1.03 BUSOKXFDTDWPOS-OGGZDJOISA-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 GGS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "phosphonooxy-[(10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-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 GGS "Create component" 2010-02-16 PDBJ GGS "Modify descriptor" 2011-06-04 RCSB #