data_SIL # _chem_comp.id SIL _chem_comp.name "[(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H23 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSPHONATE; O-[(S)-IPG] 6-HEXENYL PHOSPHONATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-10-16 _chem_comp.pdbx_modified_date 2020-05-27 _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 278.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SIL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1R50 _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 SIL C1 C1 C 0 1 N N N -15.899 17.516 28.898 -3.645 -6.219 1.598 C1 SIL 1 SIL C2 C2 C 0 1 N N N -16.572 17.661 27.747 -2.786 -5.251 1.939 C2 SIL 2 SIL C5 C5 C 0 1 N N N -18.019 17.259 27.965 -1.740 -4.696 1.018 C5 SIL 3 SIL C7 C7 C 0 1 N N N -18.915 17.395 26.691 -0.338 -4.848 1.615 C7 SIL 4 SIL C10 C10 C 0 1 N N N -18.158 17.887 25.431 0.724 -4.253 0.688 C10 SIL 5 SIL C13 C13 C 0 1 N N N -19.152 18.029 24.272 2.127 -4.370 1.270 C13 SIL 6 SIL P16 P16 P 0 1 N N R -18.244 18.547 22.780 3.420 -3.743 0.175 P16 SIL 7 SIL O20 O20 O 0 1 N N N -17.281 17.412 22.380 3.471 -4.460 -1.131 O20 SIL 8 SIL O21 O21 O 0 1 N N N -19.210 18.710 21.541 3.164 -2.155 0.088 O21 SIL 9 SIL C23 C23 C 0 1 N N N -20.239 19.683 21.687 3.199 -1.336 1.243 C23 SIL 10 SIL C24 C24 C 0 1 N N R -20.604 20.161 20.285 2.922 0.097 0.839 C24 SIL 11 SIL C27 C27 C 0 1 N N N -20.896 18.941 19.364 2.922 1.070 1.994 C27 SIL 12 SIL O28 O28 O 0 1 N N N -21.741 20.976 20.346 3.968 0.593 -0.001 O28 SIL 13 SIL C30 C30 C 0 1 N N N -22.765 20.419 19.267 3.961 2.014 0.213 C30 SIL 14 SIL O31 O31 O 0 1 N N N -22.205 18.989 18.885 3.150 2.328 1.357 O31 SIL 15 SIL C34 C34 C 0 1 N N N -24.164 20.302 19.872 5.391 2.473 0.469 C34 SIL 16 SIL C38 C38 C 0 1 N N N -22.792 21.319 18.029 3.368 2.705 -1.009 C38 SIL 17 SIL O1 O1 O 0 1 N N N ? ? ? 4.753 -3.847 1.076 O1 SIL 18 SIL H11 1H1 H 0 1 N N N -14.847 17.808 28.740 -4.387 -6.591 2.296 H11 SIL 19 SIL H12 2H1 H 0 1 N N N -16.191 17.179 29.907 -3.615 -6.655 0.605 H12 SIL 20 SIL H2 H2 H 0 1 N N N -16.059 18.023 26.840 -2.850 -4.826 2.937 H2 SIL 21 SIL H51 1H5 H 0 1 N N N -18.460 17.829 28.816 -1.780 -5.192 0.041 H51 SIL 22 SIL H52 2H5 H 0 1 N N N -18.080 16.225 28.378 -1.957 -3.635 0.846 H52 SIL 23 SIL H71 1H7 H 0 1 N N N -19.793 18.050 26.900 -0.122 -5.910 1.786 H71 SIL 24 SIL H72 2H7 H 0 1 N N N -19.441 16.435 26.480 -0.299 -4.351 2.592 H72 SIL 25 SIL H101 1H10 H 0 0 N N N -17.295 17.230 25.171 0.697 -4.770 -0.278 H101 SIL 26 SIL H102 2H10 H 0 0 N N N -17.589 18.827 25.619 0.497 -3.197 0.501 H102 SIL 27 SIL H131 1H13 H 0 0 N N N -19.996 18.715 24.517 2.192 -3.842 2.227 H131 SIL 28 SIL H132 2H13 H 0 0 N N N -19.749 17.102 24.107 2.349 -5.425 1.462 H132 SIL 29 SIL H231 1H23 H 0 0 N N N -19.960 20.515 22.375 2.441 -1.689 1.949 H231 SIL 30 SIL H232 2H23 H 0 0 N N N -21.116 19.309 22.264 4.187 -1.420 1.706 H232 SIL 31 SIL H24 H24 H 0 1 N N N -19.748 20.741 19.868 1.985 0.157 0.274 H24 SIL 32 SIL H271 1H27 H 0 0 N N N -20.678 17.975 19.876 1.979 1.085 2.546 H271 SIL 33 SIL H272 2H27 H 0 0 N N N -20.155 18.862 18.535 3.747 0.887 2.691 H272 SIL 34 SIL H341 1H34 H 0 0 N N N -24.508 21.267 20.312 6.053 2.133 -0.333 H341 SIL 35 SIL H342 2H34 H 0 0 N N N -24.883 19.911 19.115 5.442 3.565 0.517 H342 SIL 36 SIL H343 3H34 H 0 0 N N N -24.164 19.687 20.802 5.761 2.069 1.416 H343 SIL 37 SIL H381 1H38 H 0 0 N N N -21.773 21.459 17.598 4.162 3.096 -1.652 H381 SIL 38 SIL H382 2H38 H 0 0 N N N -23.511 20.928 17.272 2.766 2.003 -1.592 H382 SIL 39 SIL H383 3H38 H 0 0 N N N -23.009 22.380 18.295 2.728 3.539 -0.705 H383 SIL 40 SIL HO1 HO1 H 0 1 N N N 0.474 0.270 -0.778 5.540 -4.283 0.686 HO1 SIL 41 # 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 SIL C1 C2 DOUB N N 1 SIL C1 H11 SING N N 2 SIL C1 H12 SING N N 3 SIL C2 C5 SING N N 4 SIL C2 H2 SING N N 5 SIL C5 C7 SING N N 6 SIL C5 H51 SING N N 7 SIL C5 H52 SING N N 8 SIL C7 C10 SING N N 9 SIL C7 H71 SING N N 10 SIL C7 H72 SING N N 11 SIL C10 C13 SING N N 12 SIL C10 H101 SING N N 13 SIL C10 H102 SING N N 14 SIL C13 P16 SING N N 15 SIL C13 H131 SING N N 16 SIL C13 H132 SING N N 17 SIL P16 O20 DOUB N N 18 SIL P16 O21 SING N N 19 SIL P16 O1 SING N N 20 SIL O21 C23 SING N N 21 SIL C23 C24 SING N N 22 SIL C23 H231 SING N N 23 SIL C23 H232 SING N N 24 SIL C24 C27 SING N N 25 SIL C24 O28 SING N N 26 SIL C24 H24 SING N N 27 SIL C27 O31 SING N N 28 SIL C27 H271 SING N N 29 SIL C27 H272 SING N N 30 SIL O28 C30 SING N N 31 SIL C30 O31 SING N N 32 SIL C30 C34 SING N N 33 SIL C30 C38 SING N N 34 SIL C34 H341 SING N N 35 SIL C34 H342 SING N N 36 SIL C34 H343 SING N N 37 SIL C38 H381 SING N N 38 SIL C38 H382 SING N N 39 SIL C38 H383 SING N N 40 SIL O1 HO1 SING N N 41 # 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 SIL SMILES ACDLabs 10.04 "O=P(OCC1OC(OC1)(C)C)(O)CCCC\C=C" SIL SMILES_CANONICAL CACTVS 3.341 "CC1(C)OC[C@H](CO[P@@](O)(=O)CCCCC=C)O1" SIL SMILES CACTVS 3.341 "CC1(C)OC[CH](CO[P](O)(=O)CCCCC=C)O1" SIL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(OC[C@@H](O1)CO[P@](=O)(CCCCC=C)O)C" SIL SMILES "OpenEye OEToolkits" 1.5.0 "CC1(OCC(O1)COP(=O)(CCCCC=C)O)C" SIL InChI InChI 1.03 "InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m1/s1" SIL InChIKey InChI 1.03 BUTLRPVAJSANIT-LLVKDONJSA-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 SIL "SYSTEMATIC NAME" ACDLabs 10.04 "[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen (R)-hex-5-en-1-ylphosphonate" SIL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-hex-5-enyl-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 SIL "Create component" 2003-10-16 RCSB SIL "Modify descriptor" 2011-06-04 RCSB SIL "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 SIL "O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSPHONATE" ? ? 2 SIL "O-[(S)-IPG] 6-HEXENYL PHOSPHONATE" ? ? #