data_DEP # _chem_comp.id DEP _chem_comp.name "DIETHYL PHOSPHONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H11 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 138.102 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DEP _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 1DQY _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 DEP C1 C1 C 0 1 N N N 72.371 9.045 10.856 0.444 -0.772 -0.631 C1 DEP 1 DEP C2 C2 C 0 1 N N N 71.508 9.295 9.646 -0.147 0.284 0.278 C2 DEP 2 DEP C3 C3 C 0 1 N N N 73.744 10.813 14.354 4.364 0.260 -1.584 C3 DEP 3 DEP C4 C4 C 0 1 N N N 74.740 10.661 15.508 5.559 1.032 -2.102 C4 DEP 4 DEP O1 O1 O 0 1 N N N 73.426 10.039 10.904 1.540 -0.214 -1.335 O1 DEP 5 DEP O2 O2 O 0 1 N N N 74.110 9.768 13.452 3.664 -0.298 -2.682 O2 DEP 6 DEP O3 O3 O 0 1 N N N 75.402 11.252 11.796 1.533 -1.418 -3.634 O3 DEP 7 DEP P P P 0 1 N N N 74.659 9.988 11.965 2.331 -1.180 -2.378 P DEP 8 DEP H11 1H1 H 0 1 N N N 71.777 9.012 11.799 -0.301 -1.115 -1.355 H11 DEP 9 DEP H12 2H1 H 0 1 N N N 72.769 8.003 10.883 0.798 -1.627 -0.048 H12 DEP 10 DEP H21 1H2 H 0 1 N N N 70.696 8.530 9.609 -0.998 -0.115 0.837 H21 DEP 11 DEP H22 2H2 H 0 1 N N N 71.109 10.336 9.618 0.604 0.646 0.988 H22 DEP 12 DEP H23 3H2 H 0 1 N N N 72.101 9.327 8.702 -0.480 1.151 -0.302 H23 DEP 13 DEP H31 1H3 H 0 1 N N N 72.673 10.799 14.664 3.688 0.922 -1.034 H31 DEP 14 DEP H32 2H3 H 0 1 N N N 73.720 11.829 13.896 4.688 -0.550 -0.924 H32 DEP 15 DEP H41 1H4 H 0 1 N N N 74.454 11.476 16.212 6.123 1.478 -1.277 H41 DEP 16 DEP H42 2H4 H 0 1 N N N 74.763 9.644 15.965 6.225 0.377 -2.672 H42 DEP 17 DEP H43 3H4 H 0 1 N N N 75.810 10.674 15.197 5.238 1.829 -2.781 H43 DEP 18 DEP HP1 HP1 H 0 1 N Y N 75.531 8.893 11.727 2.803 -2.236 -1.569 HP1 DEP 19 # 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 DEP C1 C2 SING N N 1 DEP C1 O1 SING N N 2 DEP C1 H11 SING N N 3 DEP C1 H12 SING N N 4 DEP C2 H21 SING N N 5 DEP C2 H22 SING N N 6 DEP C2 H23 SING N N 7 DEP C3 C4 SING N N 8 DEP C3 O2 SING N N 9 DEP C3 H31 SING N N 10 DEP C3 H32 SING N N 11 DEP C4 H41 SING N N 12 DEP C4 H42 SING N N 13 DEP C4 H43 SING N N 14 DEP O1 P SING N N 15 DEP O2 P SING N N 16 DEP O3 P DOUB N N 17 DEP HP1 P SING N N 18 # 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 DEP SMILES ACDLabs 10.04 "O=P(OCC)OCC" DEP SMILES_CANONICAL CACTVS 3.341 "CCO[PH](=O)OCC" DEP SMILES CACTVS 3.341 "CCO[PH](=O)OCC" DEP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOP(=O)OCC" DEP SMILES "OpenEye OEToolkits" 1.5.0 "CCOP(=O)OCC" DEP InChI InChI 1.03 "InChI=1S/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3" DEP InChIKey InChI 1.03 MJUJXFBTEFXVKU-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 DEP "SYSTEMATIC NAME" ACDLabs 10.04 "diethyl phosphonate" DEP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-ethoxyphosphonoyloxyethane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DEP "Create component" 1999-07-08 RCSB DEP "Modify descriptor" 2011-06-04 RCSB #