data_EPL # _chem_comp.id EPL _chem_comp.name "DIETHYL 4-METHOXYPHENYL PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-30 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 260.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EPL _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 2R1N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 EPL O1 O1 O 0 1 N N N 27.390 19.513 -1.544 -1.215 -1.239 -1.300 O1 EPL 1 EPL P P P 0 1 N N N 28.144 19.879 -0.146 -1.499 -0.375 -0.133 P EPL 2 EPL O2 O2 O 0 1 N N N 29.608 19.246 -0.214 -1.339 1.170 -0.558 O2 EPL 3 EPL C8 C8 C 0 1 N N N 30.656 19.786 0.588 -1.548 2.253 0.351 C8 EPL 4 EPL C9 C9 C 0 1 N N N 30.751 19.008 1.868 -1.316 3.580 -0.375 C9 EPL 5 EPL O4 O4 O 0 1 N N N 28.267 21.439 0.164 -3.003 -0.638 0.377 O4 EPL 6 EPL C10 C10 C 0 1 N N N 28.511 22.408 -0.853 -4.144 -0.528 -0.476 C10 EPL 7 EPL C11 C11 C 0 1 N N N 29.004 23.664 -0.175 -5.411 -0.843 0.323 C11 EPL 8 EPL O3 O3 O 0 1 N N N 27.611 19.293 1.269 -0.463 -0.715 1.052 O3 EPL 9 EPL C4 C4 C 0 1 Y N N 26.321 19.276 1.740 0.844 -0.627 0.687 C4 EPL 10 EPL C2 C2 C 0 1 Y N N 25.637 18.067 1.754 1.497 -1.737 0.173 C2 EPL 11 EPL C3 C3 C 0 1 Y N N 24.353 17.993 2.284 2.824 -1.647 -0.198 C3 EPL 12 EPL C1 C1 C 0 1 Y N N 23.745 19.149 2.778 3.504 -0.447 -0.057 C1 EPL 13 EPL O5 O5 O 0 1 N N N 22.456 19.119 3.284 4.811 -0.358 -0.423 O5 EPL 14 EPL C7 C7 C 0 1 N N N 21.631 17.951 3.333 5.448 0.909 -0.250 C7 EPL 15 EPL C5 C5 C 0 1 Y N N 24.443 20.358 2.769 2.851 0.664 0.455 C5 EPL 16 EPL C6 C6 C 0 1 Y N N 25.732 20.423 2.250 1.522 0.576 0.822 C6 EPL 17 EPL H91 1H9 H 0 1 N N N 30.774 17.932 1.643 -0.293 3.613 -0.751 H91 EPL 18 EPL H92 2H9 H 0 1 N N N 31.671 19.291 2.401 -2.013 3.665 -1.208 H92 EPL 19 EPL H93 3H9 H 0 1 N N N 29.878 19.232 2.498 -1.475 4.406 0.318 H93 EPL 20 EPL H81 1H8 H 0 1 N N N 31.609 19.716 0.043 -2.571 2.219 0.727 H81 EPL 21 EPL H82 2H8 H 0 1 N N N 30.442 20.841 0.813 -0.851 2.168 1.184 H82 EPL 22 EPL H101 1H10 H 0 0 N N N 29.270 22.035 -1.557 -4.207 0.486 -0.870 H101 EPL 23 EPL H102 2H10 H 0 0 N N N 27.591 22.611 -1.421 -4.051 -1.234 -1.301 H102 EPL 24 EPL H111 1H11 H 0 0 N N N 29.124 23.477 0.902 -6.281 -0.758 -0.327 H111 EPL 25 EPL H112 2H11 H 0 0 N N N 29.973 23.957 -0.606 -5.348 -1.857 0.718 H112 EPL 26 EPL H113 3H11 H 0 0 N N N 28.274 24.473 -0.327 -5.504 -0.137 1.149 H113 EPL 27 EPL H6 H6 H 0 1 N N N 26.270 21.360 2.244 1.012 1.442 1.218 H6 EPL 28 EPL H5 H5 H 0 1 N N N 23.979 21.248 3.167 3.380 1.599 0.564 H5 EPL 29 EPL H71 1H7 H 0 1 N N N 21.419 17.608 2.310 4.927 1.661 -0.843 H71 EPL 30 EPL H72 2H7 H 0 1 N N N 22.154 17.156 3.885 5.419 1.191 0.802 H72 EPL 31 EPL H73 3H7 H 0 1 N N N 20.686 18.191 3.842 6.485 0.842 -0.580 H73 EPL 32 EPL H3 H3 H 0 1 N N N 23.830 17.048 2.313 3.333 -2.512 -0.597 H3 EPL 33 EPL H2 H2 H 0 1 N N N 26.104 17.180 1.352 0.967 -2.672 0.064 H2 EPL 34 # 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 EPL O1 P DOUB N N 1 EPL P O2 SING N N 2 EPL P O4 SING N N 3 EPL P O3 SING N N 4 EPL O2 C8 SING N N 5 EPL C8 C9 SING N N 6 EPL C8 H81 SING N N 7 EPL C8 H82 SING N N 8 EPL C9 H91 SING N N 9 EPL C9 H92 SING N N 10 EPL C9 H93 SING N N 11 EPL O4 C10 SING N N 12 EPL C10 C11 SING N N 13 EPL C10 H101 SING N N 14 EPL C10 H102 SING N N 15 EPL C11 H111 SING N N 16 EPL C11 H112 SING N N 17 EPL C11 H113 SING N N 18 EPL O3 C4 SING N N 19 EPL C4 C6 DOUB Y N 20 EPL C4 C2 SING Y N 21 EPL C2 C3 DOUB Y N 22 EPL C2 H2 SING N N 23 EPL C3 C1 SING Y N 24 EPL C3 H3 SING N N 25 EPL C1 C5 DOUB Y N 26 EPL C1 O5 SING N N 27 EPL O5 C7 SING N N 28 EPL C7 H71 SING N N 29 EPL C7 H72 SING N N 30 EPL C7 H73 SING N N 31 EPL C5 C6 SING Y N 32 EPL C5 H5 SING N N 33 EPL C6 H6 SING N N 34 # 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 EPL SMILES ACDLabs 10.04 "O=P(Oc1ccc(OC)cc1)(OCC)OCC" EPL SMILES_CANONICAL CACTVS 3.341 "CCO[P](=O)(OCC)Oc1ccc(OC)cc1" EPL SMILES CACTVS 3.341 "CCO[P](=O)(OCC)Oc1ccc(OC)cc1" EPL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOP(=O)(OCC)Oc1ccc(cc1)OC" EPL SMILES "OpenEye OEToolkits" 1.5.0 "CCOP(=O)(OCC)Oc1ccc(cc1)OC" EPL InChI InChI 1.03 "InChI=1S/C11H17O5P/c1-4-14-17(12,15-5-2)16-11-8-6-10(13-3)7-9-11/h6-9H,4-5H2,1-3H3" EPL InChIKey InChI 1.03 GDWXALVJBAAUJN-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 EPL "SYSTEMATIC NAME" ACDLabs 10.04 "diethyl 4-methoxyphenyl phosphate" EPL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "diethyl (4-methoxyphenyl) phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EPL "Create component" 2007-08-30 EBI EPL "Modify descriptor" 2011-06-04 RCSB #