data_DFP # _chem_comp.id DFP _chem_comp.name "DIISOPROPYL PHOSPHONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 O3 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 166.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DFP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1DFP _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 DFP C1 C1 C 0 1 N N N -0.184 -26.494 -2.245 0.444 -0.772 -0.631 C1 DFP 1 DFP C2 C2 C 0 1 N N N 0.724 -27.737 -2.113 0.929 -1.953 0.195 C2 DFP 2 DFP C3 C3 C 0 1 N N N -0.641 -26.099 -3.696 -0.194 0.303 0.235 C3 DFP 3 DFP "C1'" "C1'" C 0 1 N N N -0.169 -25.098 2.413 4.364 0.260 -1.584 "C1'" DFP 4 DFP "C2'" "C2'" C 0 1 N N N -0.816 -26.193 3.296 4.832 -0.860 -0.667 "C2'" DFP 5 DFP "C3'" "C3'" C 0 1 N N N -0.708 -23.698 2.898 5.528 1.092 -2.102 "C3'" DFP 6 DFP P P P 0 1 N N N -0.340 -24.557 -0.433 2.331 -1.180 -2.378 P DFP 7 DFP O1P O1P O 0 1 N N N 0.488 -25.391 -1.580 1.540 -0.214 -1.335 O1P DFP 8 DFP O2P O2P O 0 1 N N N -0.343 -25.455 0.981 3.664 -0.298 -2.682 O2P DFP 9 DFP O3P O3P O 0 1 N N N -1.735 -24.272 -0.935 1.533 -1.418 -3.634 O3P DFP 10 DFP H1 H1 H 0 1 N N N -1.153 -26.756 -1.760 -0.280 -1.119 -1.375 H1 DFP 11 DFP H21 1H2 H 0 1 N N N 1.048 -28.017 -1.083 0.102 -2.429 0.731 H21 DFP 12 DFP H22 2H2 H 0 1 N N N 0.232 -28.611 -2.599 1.404 -2.700 -0.449 H22 DFP 13 DFP H23 3H2 H 0 1 N N N 1.619 -27.615 -2.765 1.685 -1.641 0.924 H23 DFP 14 DFP H31 1H3 H 0 1 N N N -1.296 -25.201 -3.791 -1.064 -0.085 0.774 H31 DFP 15 DFP H32 2H3 H 0 1 N N N 0.254 -25.977 -4.348 -0.514 1.150 -0.381 H32 DFP 16 DFP H33 3H3 H 0 1 N N N -1.132 -26.973 -4.182 0.522 0.698 0.965 H33 DFP 17 DFP "H1'" "H1'" H 0 1 N N N 0.938 -25.022 2.521 3.665 0.907 -1.043 "H1'" DFP 18 DFP "H2'1" "1H2'" H 0 0 N N N -0.434 -27.183 2.953 5.353 -0.464 0.210 "H2'1" DFP 19 DFP "H2'2" "2H2'" H 0 0 N N N -0.651 -26.021 4.385 3.978 -1.456 -0.328 "H2'2" DFP 20 DFP "H2'3" "3H2'" H 0 0 N N N -1.929 -26.138 3.303 5.504 -1.546 -1.194 "H2'3" DFP 21 DFP "H3'1" "1H3'" H 0 0 N N N -0.242 -22.909 2.262 6.077 1.562 -1.281 "H3'1" DFP 22 DFP "H3'2" "2H3'" H 0 0 N N N -1.821 -23.643 2.905 5.166 1.876 -2.775 "H3'2" DFP 23 DFP "H3'3" "3H3'" H 0 0 N N N -0.543 -23.526 3.987 6.225 0.476 -2.682 "H3'3" DFP 24 DFP HP1 HP1 H 0 1 N Y N 0.276 -23.307 -0.160 2.803 -2.236 -1.569 HP1 DFP 25 # 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 DFP C1 C2 SING N N 1 DFP C1 C3 SING N N 2 DFP C1 O1P SING N N 3 DFP C1 H1 SING N N 4 DFP C2 H21 SING N N 5 DFP C2 H22 SING N N 6 DFP C2 H23 SING N N 7 DFP C3 H31 SING N N 8 DFP C3 H32 SING N N 9 DFP C3 H33 SING N N 10 DFP "C1'" "C2'" SING N N 11 DFP "C1'" "C3'" SING N N 12 DFP "C1'" O2P SING N N 13 DFP "C1'" "H1'" SING N N 14 DFP "C2'" "H2'1" SING N N 15 DFP "C2'" "H2'2" SING N N 16 DFP "C2'" "H2'3" SING N N 17 DFP "C3'" "H3'1" SING N N 18 DFP "C3'" "H3'2" SING N N 19 DFP "C3'" "H3'3" SING N N 20 DFP P O1P SING N N 21 DFP P O2P SING N N 22 DFP P O3P DOUB N N 23 DFP HP1 P SING N N 24 # 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 DFP SMILES ACDLabs 10.04 "O=P(OC(C)C)OC(C)C" DFP SMILES_CANONICAL CACTVS 3.341 "CC(C)O[PH](=O)OC(C)C" DFP SMILES CACTVS 3.341 "CC(C)O[PH](=O)OC(C)C" DFP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)OP(=O)OC(C)C" DFP SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)OP(=O)OC(C)C" DFP InChI InChI 1.03 "InChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3" DFP InChIKey InChI 1.03 BLKXLEPPVDUHBY-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 DFP "SYSTEMATIC NAME" ACDLabs 10.04 "bis(1-methylethyl) phosphonate" DFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-propan-2-yloxyphosphonoyloxypropane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DFP "Create component" 1999-07-08 RCSB DFP "Modify descriptor" 2011-06-04 RCSB #