data_E9E # _chem_comp.id E9E _chem_comp.name "1-[methoxy(methyl)phosphoryl]oxyethane" _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 2018-03-06 _chem_comp.pdbx_modified_date 2019-03-22 _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 E9E _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 6FWE _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 E9E CAM C1 C 0 1 N N N -18.981 1.033 -1.481 -1.898 -0.228 0.265 CAM E9E 1 E9E CAD C2 C 0 1 N N N -19.308 -0.440 -1.403 -3.256 0.281 -0.225 CAD E9E 2 E9E OAL O1 O 0 1 N N N -18.782 1.237 -2.835 -0.860 0.599 -0.265 OAL E9E 3 E9E PAO P1 P 0 1 N N S -18.703 2.768 -3.406 0.700 0.354 0.045 PAO E9E 4 E9E CAE C3 C 0 1 N N N -17.243 2.923 -4.046 1.685 1.701 -0.689 CAE E9E 5 E9E OAF O2 O 0 1 N N N -19.733 3.127 -4.525 0.914 0.328 1.509 OAF E9E 6 E9E OAK O3 O 0 1 N N N -18.847 3.931 -2.103 1.159 -1.053 -0.589 OAK E9E 7 E9E CAI C4 C 0 1 N N N -19.959 3.934 -1.180 0.648 -2.311 -0.144 CAI E9E 8 E9E H1 H1 H 0 1 N N N -18.071 1.267 -0.908 -1.869 -0.194 1.354 H1 E9E 9 E9E H2 H2 H 0 1 N N N -19.816 1.644 -1.108 -1.752 -1.255 -0.071 H2 E9E 10 E9E H3 H3 H 0 1 N N N -19.489 -0.721 -0.355 -4.048 -0.350 0.179 H3 E9E 11 E9E H4 H4 H 0 1 N N N -20.209 -0.647 -1.999 -3.402 1.307 0.111 H4 E9E 12 E9E H5 H5 H 0 1 N N N -18.464 -1.024 -1.799 -3.285 0.247 -1.314 H5 E9E 13 E9E H6 H6 H 0 1 N N N -16.483 2.679 -3.290 1.374 2.654 -0.260 H6 E9E 14 E9E H7 H7 H 0 1 N N N -17.143 2.238 -4.901 2.741 1.535 -0.479 H7 E9E 15 E9E H8 H8 H 0 1 N N N -17.101 3.959 -4.388 1.527 1.720 -1.768 H8 E9E 16 E9E H9 H9 H 0 1 N N N -19.832 4.751 -0.454 0.881 -2.444 0.913 H9 E9E 17 E9E H10 H10 H 0 1 N N N -20.897 4.081 -1.736 -0.433 -2.334 -0.283 H10 E9E 18 E9E H11 H11 H 0 1 N N N -19.996 2.972 -0.647 1.106 -3.114 -0.721 H11 E9E 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 E9E OAF PAO DOUB N N 1 E9E CAE PAO SING N N 2 E9E PAO OAL SING N N 3 E9E PAO OAK SING N N 4 E9E OAL CAM SING N N 5 E9E OAK CAI SING N N 6 E9E CAM CAD SING N N 7 E9E CAM H1 SING N N 8 E9E CAM H2 SING N N 9 E9E CAD H3 SING N N 10 E9E CAD H4 SING N N 11 E9E CAD H5 SING N N 12 E9E CAE H6 SING N N 13 E9E CAE H7 SING N N 14 E9E CAE H8 SING N N 15 E9E CAI H9 SING N N 16 E9E CAI H10 SING N N 17 E9E CAI H11 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 E9E InChI InChI 1.03 "InChI=1S/C4H11O3P/c1-4-7-8(3,5)6-2/h4H2,1-3H3/t8-/m0/s1" E9E InChIKey InChI 1.03 YDVMILOIKRSPEO-QMMMGPOBSA-N E9E SMILES_CANONICAL CACTVS 3.385 "CCO[P@@](C)(=O)OC" E9E SMILES CACTVS 3.385 "CCO[P](C)(=O)OC" E9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCO[P@](=O)(C)OC" E9E SMILES "OpenEye OEToolkits" 2.0.6 "CCOP(=O)(C)OC" # _pdbx_chem_comp_identifier.comp_id E9E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-[methoxy(methyl)phosphoryl]oxyethane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E9E "Create component" 2018-03-06 RCSB E9E "Initial release" 2019-03-27 RCSB ##