data_DII # _chem_comp.id DII _chem_comp.name "METHYLPHOSPHONIC ACID DIISOPROPYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H17 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-06-14 _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 180.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DII _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 1EZ2 _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 DII P1 P1 P 0 1 N N N 49.505 -26.783 6.402 -0.741 -0.043 -0.004 P1 DII 1 DII O1 O1 O 0 1 N N N 49.421 -27.778 7.515 -0.641 -1.519 0.024 O1 DII 2 DII O2 O2 O 0 1 N N N 48.213 -25.946 6.375 0.462 0.558 -0.887 O2 DII 3 DII C1 C1 C 0 1 N N N 46.930 -26.592 6.369 0.462 -0.152 -2.127 C1 DII 4 DII C2 C2 C 0 1 N N N 46.135 -26.283 7.625 0.376 0.843 -3.285 C2 DII 5 DII C3 C3 C 0 1 N N N 46.127 -26.317 5.101 1.751 -0.966 -2.248 C3 DII 6 DII O3 O3 O 0 1 N N N 50.663 -25.763 6.687 -0.646 0.530 1.496 O3 DII 7 DII C4 C4 C 0 1 N N N 50.670 -24.542 5.885 0.587 0.059 2.041 C4 DII 8 DII C5 C5 C 0 1 N N N 50.015 -23.337 6.575 1.405 1.247 2.551 C5 DII 9 DII C6 C6 C 0 1 N N N 52.055 -24.167 5.366 0.301 -0.898 3.199 C6 DII 10 DII C7 C7 C 0 1 N N N 49.701 -27.524 4.948 -2.336 0.443 -0.741 C7 DII 11 DII H1 H1 H 0 1 N N N 47.136 -27.687 6.368 -0.396 -0.823 -2.160 H1 DII 12 DII H21 H21 H 0 1 N N N 45.139 -26.784 7.620 0.376 0.301 -4.231 H21 DII 13 DII H22 H22 H 0 1 N N N 46.713 -26.538 8.543 -0.541 1.424 -3.198 H22 DII 14 DII H23 H23 H 0 1 N N N 46.034 -25.183 7.781 1.235 1.514 -3.251 H23 DII 15 DII H31 H31 H 0 1 N N N 45.131 -26.818 5.096 2.604 -0.290 -2.300 H31 DII 16 DII H32 H32 H 0 1 N N N 46.020 -25.220 4.928 1.854 -1.615 -1.378 H32 DII 17 DII H33 H33 H 0 1 N N N 46.713 -26.589 4.192 1.713 -1.574 -3.152 H33 DII 18 DII H4 H4 H 0 1 N N N 50.034 -24.802 5.006 1.150 -0.463 1.267 H4 DII 19 DII H51 H51 H 0 1 N N N 50.020 -22.405 5.962 2.381 0.898 2.888 H51 DII 20 DII H52 H52 H 0 1 N N N 48.977 -23.587 6.897 1.537 1.970 1.746 H52 DII 21 DII H53 H53 H 0 1 N N N 50.483 -23.154 7.570 0.881 1.719 3.382 H53 DII 22 DII H61 H61 H 0 1 N N N 52.060 -23.235 4.753 -0.260 -0.375 3.972 H61 DII 23 DII H62 H62 H 0 1 N N N 52.785 -24.093 6.205 -0.281 -1.744 2.835 H62 DII 24 DII H63 H63 H 0 1 N N N 52.508 -25.014 4.800 1.243 -1.257 3.615 H63 DII 25 DII H71 H71 H 0 1 N N N 49.763 -26.782 4.118 -2.410 1.530 -0.763 H71 DII 26 DII H72 H72 H 0 1 N N N 50.582 -28.206 4.953 -2.401 0.054 -1.757 H72 DII 27 DII H73 H73 H 0 1 N N N 48.900 -28.277 4.762 -3.152 0.035 -0.144 H73 DII 28 # 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 DII P1 O1 DOUB N N 1 DII P1 O2 SING N N 2 DII P1 O3 SING N N 3 DII P1 C7 SING N N 4 DII O2 C1 SING N N 5 DII C1 C2 SING N N 6 DII C1 C3 SING N N 7 DII C1 H1 SING N N 8 DII C2 H21 SING N N 9 DII C2 H22 SING N N 10 DII C2 H23 SING N N 11 DII C3 H31 SING N N 12 DII C3 H32 SING N N 13 DII C3 H33 SING N N 14 DII O3 C4 SING N N 15 DII C4 C5 SING N N 16 DII C4 C6 SING N N 17 DII C4 H4 SING N N 18 DII C5 H51 SING N N 19 DII C5 H52 SING N N 20 DII C5 H53 SING N N 21 DII C6 H61 SING N N 22 DII C6 H62 SING N N 23 DII C6 H63 SING N N 24 DII C7 H71 SING N N 25 DII C7 H72 SING N N 26 DII C7 H73 SING N N 27 # 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 DII SMILES ACDLabs 10.04 "O=P(OC(C)C)(OC(C)C)C" DII SMILES_CANONICAL CACTVS 3.341 "CC(C)O[P](C)(=O)OC(C)C" DII SMILES CACTVS 3.341 "CC(C)O[P](C)(=O)OC(C)C" DII SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)OP(=O)(C)OC(C)C" DII SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)OP(=O)(C)OC(C)C" DII InChI InChI 1.03 "InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3" DII InChIKey InChI 1.03 WOAFDHWYKSOANX-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 DII "SYSTEMATIC NAME" ACDLabs 10.04 "bis(1-methylethyl) methylphosphonate" DII "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(methyl-propan-2-yloxy-phosphoryl)oxypropane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DII "Create component" 2000-06-14 RCSB DII "Modify descriptor" 2011-06-04 RCSB #