data_CP5 # _chem_comp.id CP5 _chem_comp.name "(2Z)-3-{[OXIDO(OXO)PHOSPHINO]OXY}-2-PHENYLACRYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2004-03-03 _chem_comp.pdbx_modified_date 2012-01-05 _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 225.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CP5 _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 1SCW _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 CP5 C1 C1 C 0 1 Y N N 18.917 -11.473 45.083 -4.189 -1.507 0.278 C1 CP5 1 CP5 C2 C2 C 0 1 Y N N 18.483 -10.200 44.832 -3.855 -0.532 1.226 C2 CP5 2 CP5 C3 C3 C 0 1 Y N N 18.254 -9.844 43.529 -2.687 0.151 1.142 C3 CP5 3 CP5 C4 C4 C 0 1 Y N N 18.424 -10.683 42.414 -1.760 -0.149 0.027 C4 CP5 4 CP5 C5 C5 C 0 1 Y N N 18.875 -11.984 42.719 -2.155 -1.189 -0.952 C5 CP5 5 CP5 C6 C6 C 0 1 Y N N 19.095 -12.303 44.031 -3.342 -1.822 -0.792 C6 CP5 6 CP5 C7 C7 C 0 1 N N N 18.137 -10.143 41.096 -0.555 0.525 -0.098 C7 CP5 7 CP5 C8 C8 C 0 1 N N N 18.015 -11.023 40.051 0.723 -0.211 0.040 C8 CP5 8 CP5 C9 C9 C 0 1 N N N 17.701 -8.746 40.892 -0.546 1.988 -0.371 C9 CP5 9 CP5 O1 O1 O 0 1 N N N 17.693 -10.464 38.865 1.787 0.385 -0.071 O1 CP5 10 CP5 P1 P1 P 0 1 N N N 16.831 -11.292 37.772 3.224 -0.545 0.103 P1 CP5 11 CP5 O2 O2 O 0 1 N N N 16.958 -12.788 37.925 3.533 -1.858 -0.964 O2 CP5 12 CP5 O3 O3 O 0 1 N N N 17.292 -10.677 36.491 4.351 -0.162 1.345 O3 CP5 13 CP5 O4 O4 O -1 1 N N N 18.635 -7.890 40.705 0.516 2.582 -0.481 O4 CP5 14 CP5 O5 O5 O 0 1 N N N 16.529 -8.431 40.895 -1.599 2.595 -0.484 O5 CP5 15 CP5 H1 H1 H 0 1 N N N 19.119 -11.822 46.110 -5.126 -2.035 0.377 H1 CP5 16 CP5 H2 H2 H 0 1 N N N 18.323 -9.483 45.655 -4.538 -0.321 2.036 H2 CP5 17 CP5 H3 H3 H 0 1 N N N 17.909 -8.809 43.366 -2.437 0.902 1.877 H3 CP5 18 CP5 H5 H5 H 0 1 N N N 19.054 -12.744 41.940 -1.508 -1.437 -1.780 H5 CP5 19 CP5 H6 H6 H 0 1 N N N 19.448 -13.322 44.262 -3.640 -2.582 -1.500 H6 CP5 20 CP5 H8 H8 H 0 1 N N N 18.166 -12.110 40.158 0.716 -1.273 0.237 H8 CP5 21 # 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 CP5 C1 C2 DOUB Y N 1 CP5 C1 C6 SING Y N 2 CP5 C1 H1 SING N N 3 CP5 C2 C3 SING Y N 4 CP5 C2 H2 SING N N 5 CP5 C3 C4 DOUB Y N 6 CP5 C3 H3 SING N N 7 CP5 C4 C5 SING Y N 8 CP5 C4 C7 SING N N 9 CP5 C5 C6 DOUB Y N 10 CP5 C5 H5 SING N N 11 CP5 C6 H6 SING N N 12 CP5 C7 C8 DOUB N Z 13 CP5 C7 C9 SING N N 14 CP5 C8 O1 SING N N 15 CP5 C8 H8 SING N N 16 CP5 C9 O4 SING N N 17 CP5 C9 O5 DOUB N N 18 CP5 O1 P1 SING N N 19 CP5 P1 O2 DOUB N N 20 CP5 P1 O3 DOUB N N 21 # 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 CP5 SMILES ACDLabs 10.04 "O=C([O-])\C(=C/OP(=O)=O)c1ccccc1" CP5 InChI InChI 1.03 "InChI=1S/C9H7O5P/c10-9(11)8(6-14-15(12)13)7-4-2-1-3-5-7/h1-6H,(H,10,11)/p-1/b8-6-" CP5 InChIKey InChI 1.03 WSMRUPUEYOBWRC-VURMDHGXSA-M CP5 SMILES_CANONICAL CACTVS 3.385 "[O-]C(=O)C(=C\O[P](=O)=O)/c1ccccc1" CP5 SMILES CACTVS 3.385 "[O-]C(=O)C(=CO[P](=O)=O)c1ccccc1" CP5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1ccc(cc1)/C(=C/OP(=O)=O)/C(=O)[O-]" CP5 SMILES "OpenEye OEToolkits" 1.7.5 "c1ccc(cc1)C(=COP(=O)=O)C(=O)[O-]" # 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 CP5 "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-3-{[oxido(oxo)phosphanyl]oxy}-2-phenylprop-2-enoate" CP5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-2-phenyl-3-phosphooxy-prop-2-enoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CP5 "Create component" 2004-03-03 RCSB CP5 "Modify descriptor" 2011-06-04 RCSB CP5 "Modify descriptor" 2012-01-05 RCSB CP5 "Modify coordinates" 2012-01-05 RCSB #