data_IFS # _chem_comp.id IFS _chem_comp.name "bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H21 O3 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Diisopropyl 2-(sulfanylmethyl)phenylphosphonate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-18 _chem_comp.pdbx_modified_date 2021-03-01 _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 288.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IFS _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 3IOF _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 IFS C1 C1 C 0 1 Y N N 3.591 48.781 48.759 1.251 -0.955 -0.142 C1 IFS 1 IFS O1 O1 O 0 1 N N N 5.161 50.802 47.722 -0.735 -0.508 -1.911 O1 IFS 2 IFS P1 P1 P 0 1 N N N 5.151 49.288 48.201 -0.456 -0.428 -0.460 P1 IFS 3 IFS S1 S1 S 0 1 N N N 3.575 45.388 46.861 1.874 2.418 0.767 S1 IFS 4 IFS C2 C2 C 0 1 Y N N 3.208 47.331 48.872 2.290 -0.054 -0.282 C2 IFS 5 IFS C3 C3 C 0 1 Y N N 1.925 47.081 49.354 3.590 -0.455 -0.034 C3 IFS 6 IFS C4 C4 C 0 1 Y N N 1.052 48.117 49.712 3.850 -1.756 0.353 C4 IFS 7 IFS C5 C5 C 0 1 Y N N 1.429 49.449 49.598 2.811 -2.657 0.492 C5 IFS 8 IFS C6 C6 C 0 1 Y N N 2.695 49.778 49.120 1.512 -2.257 0.244 C6 IFS 9 IFS C7 C7 C 0 1 N N N 4.070 46.118 48.474 2.005 1.364 -0.703 C7 IFS 10 IFS C101 C101 C 0 0 N N N 6.887 51.301 50.366 -1.531 3.014 -1.127 C101 IFS 11 IFS C102 C102 C 0 0 N N N 7.476 46.631 46.774 -3.549 -1.153 1.549 C102 IFS 12 IFS O21 O21 O 0 1 N N N 5.742 48.274 47.110 -1.472 -1.390 0.337 O21 IFS 13 IFS O22 O22 O 0 1 N N N 6.136 49.191 49.450 -0.650 1.090 0.041 O22 IFS 14 IFS C81 C81 C 0 1 N N N 5.919 50.124 50.519 -1.843 1.841 -0.196 C81 IFS 15 IFS C82 C82 C 0 1 N N N 7.147 48.117 46.851 -2.890 -1.325 0.179 C82 IFS 16 IFS C91 C91 C 0 1 N N N 6.058 49.383 51.845 -2.382 2.374 1.133 C91 IFS 17 IFS C92 C92 C 0 1 N N N 7.431 48.837 45.549 -3.391 -2.617 -0.469 C92 IFS 18 IFS HS1 HS1 H 0 1 N N N 4.419 44.407 46.738 1.624 3.633 0.248 HS1 IFS 19 IFS H3 H3 H 0 1 N N N 1.593 46.058 49.455 4.402 0.249 -0.144 H3 IFS 20 IFS H4 H4 H 0 1 N N N 0.067 47.875 50.084 4.866 -2.069 0.545 H4 IFS 21 IFS H5 H5 H 0 1 N N N 0.739 50.231 49.880 3.015 -3.674 0.794 H5 IFS 22 IFS H6 H6 H 0 1 N N N 2.982 50.815 49.030 0.700 -2.961 0.353 H6 IFS 23 IFS H7 H7 H 0 1 N N N 3.962 45.347 49.251 1.068 1.397 -1.259 H7 IFS 24 IFS H7A H7A H 0 1 N N N 5.117 46.447 48.399 2.816 1.724 -1.337 H7A IFS 25 IFS H101 H101 H 0 0 N N N 6.724 52.019 51.183 -0.783 3.657 -0.663 H101 IFS 26 IFS H10A H10A H 0 0 N N N 7.922 50.931 50.404 -1.146 2.635 -2.073 H10A IFS 27 IFS H10B H10B H 0 0 N N N 6.710 51.798 49.401 -2.440 3.587 -1.307 H10B IFS 28 IFS H102 H102 H 0 0 N N N 8.550 46.503 46.576 -3.256 -0.194 1.976 H102 IFS 29 IFS H10C H10C H 0 0 N N N 7.219 46.149 47.729 -4.633 -1.186 1.438 H10C IFS 30 IFS H10D H10D H 0 0 N N N 6.896 46.169 45.962 -3.227 -1.958 2.211 H10D IFS 31 IFS H81 H81 H 0 1 N N N 4.905 50.550 50.490 -2.591 1.198 -0.660 H81 IFS 32 IFS H82 H82 H 0 1 N N N 7.774 48.543 47.648 -3.147 -0.477 -0.456 H82 IFS 33 IFS H91 H91 H 0 1 N N N 5.334 48.556 51.881 -3.342 2.862 0.966 H91 IFS 34 IFS H91A H91A H 0 0 N N N 7.078 48.981 51.935 -2.512 1.546 1.831 H91A IFS 35 IFS H91B H91B H 0 0 N N N 5.862 50.078 52.675 -1.676 3.093 1.549 H91B IFS 36 IFS H92 H92 H 0 1 N N N 7.178 49.902 45.656 -4.473 -2.568 -0.590 H92 IFS 37 IFS H92A H92A H 0 0 N N N 8.498 48.737 45.300 -2.921 -2.740 -1.445 H92A IFS 38 IFS H92B H92B H 0 0 N N N 6.824 48.395 44.746 -3.134 -3.465 0.166 H92B IFS 39 # # 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 IFS P1 C1 SING N N 1 IFS C1 C2 DOUB Y N 2 IFS C1 C6 SING Y N 3 IFS O1 P1 DOUB N N 4 IFS O21 P1 SING N N 5 IFS P1 O22 SING N N 6 IFS S1 C7 SING N N 7 IFS S1 HS1 SING N N 8 IFS C7 C2 SING N N 9 IFS C2 C3 SING Y N 10 IFS C3 C4 DOUB Y N 11 IFS C3 H3 SING N N 12 IFS C5 C4 SING Y N 13 IFS C4 H4 SING N N 14 IFS C6 C5 DOUB Y N 15 IFS C5 H5 SING N N 16 IFS C6 H6 SING N N 17 IFS C7 H7 SING N N 18 IFS C7 H7A SING N N 19 IFS C101 C81 SING N N 20 IFS C101 H101 SING N N 21 IFS C101 H10A SING N N 22 IFS C101 H10B SING N N 23 IFS C102 C82 SING N N 24 IFS C102 H102 SING N N 25 IFS C102 H10C SING N N 26 IFS C102 H10D SING N N 27 IFS C82 O21 SING N N 28 IFS O22 C81 SING N N 29 IFS C81 C91 SING N N 30 IFS C81 H81 SING N N 31 IFS C92 C82 SING N N 32 IFS C82 H82 SING N N 33 IFS C91 H91 SING N N 34 IFS C91 H91A SING N N 35 IFS C91 H91B SING N N 36 IFS C92 H92 SING N N 37 IFS C92 H92A SING N N 38 IFS C92 H92B SING N N 39 # # 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 IFS SMILES ACDLabs 11.02 "O=P(OC(C)C)(OC(C)C)c1ccccc1CS" IFS SMILES_CANONICAL CACTVS 3.352 "CC(C)O[P](=O)(OC(C)C)c1ccccc1CS" IFS SMILES CACTVS 3.352 "CC(C)O[P](=O)(OC(C)C)c1ccccc1CS" IFS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)OP(=O)(c1ccccc1CS)OC(C)C" IFS SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)OP(=O)(c1ccccc1CS)OC(C)C" IFS InChI InChI 1.03 "InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3" IFS InChIKey InChI 1.03 JFZVPWMZPZJUTE-UHFFFAOYSA-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 IFS "SYSTEMATIC NAME" ACDLabs 11.02 "dipropan-2-yl [2-(sulfanylmethyl)phenyl]phosphonate" IFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[2-di(propan-2-yloxy)phosphorylphenyl]methanethiol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IFS "Create component" 2009-08-18 PDBJ IFS "Modify aromatic_flag" 2011-06-04 RCSB IFS "Modify descriptor" 2011-06-04 RCSB IFS "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IFS _pdbx_chem_comp_synonyms.name "Diisopropyl 2-(sulfanylmethyl)phenylphosphonate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##