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                    2008-10-14 
_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        ? 
_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 -3.075 -2.461 0.206  C1 CP5 1  
CP5 C2 C2 C 0  1 Y N N 18.483 -10.200 44.832 -3.130 -1.491 1.215  C2 CP5 2  
CP5 C3 C3 C 0  1 Y N N 18.254 -9.844  43.529 -2.366 -0.373 1.150  C3 CP5 3  
CP5 C4 C4 C 0  1 Y N N 18.424 -10.683 42.414 -1.465 -0.187 -0.011 C4 CP5 4  
CP5 C5 C5 C 0  1 Y N N 18.875 -11.984 42.719 -1.444 -1.236 -1.056 C5 CP5 5  
CP5 C6 C6 C 0  1 Y N N 19.095 -12.303 44.031 -2.237 -2.325 -0.909 C6 CP5 6  
CP5 C7 C7 C 0  1 N N N 18.137 -10.143 41.096 -0.666 0.941  -0.118 C7 CP5 7  
CP5 C8 C8 C 0  1 N N N 18.015 -11.023 40.051 0.808  0.812  -0.073 C8 CP5 8  
CP5 C9 C9 C 0  1 N N N 17.701 -8.746  40.892 -1.291 2.283  -0.280 C9 CP5 9  
CP5 O1 O1 O 0  1 N N N 17.693 -10.464 38.865 1.322  -0.292 0.060  O1 CP5 10 
CP5 P1 P1 P 0  1 N N N 16.831 -11.292 37.772 3.035  -0.443 0.113  P1 CP5 11 
CP5 O2 O2 O 0  1 N N N 16.958 -12.788 37.925 3.931  0.361  1.342  O2 CP5 12 
CP5 O3 O3 O 0  1 N N N 17.292 -10.677 36.491 3.851  -1.397 -1.062 O3 CP5 13 
CP5 O4 O4 O -1 1 N N N 18.635 -7.890  40.705 -0.588 3.277  -0.370 O4 CP5 14 
CP5 O5 O5 O 0  1 N N N 16.529 -8.431  40.895 -2.507 2.389  -0.317 O5 CP5 15 
CP5 H1 H1 H 0  1 N N N 19.119 -11.822 46.110 -3.697 -3.340 0.290  H1 CP5 16 
CP5 H2 H2 H 0  1 N N N 18.323 -9.483  45.655 -3.790 -1.636 2.057  H2 CP5 17 
CP5 H3 H3 H 0  1 N N N 17.909 -8.809  43.366 -2.414 0.370  1.932  H3 CP5 18 
CP5 H5 H5 H 0  1 N N N 19.054 -12.744 41.940 -0.801 -1.139 -1.918 H5 CP5 19 
CP5 H6 H6 H 0  1 N N N 19.448 -13.322 44.262 -2.227 -3.098 -1.663 H6 CP5 20 
CP5 H8 H8 H 0  1 N N N 18.166 -12.110 40.158 1.430  1.690  -0.157 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                1.02b InChI=1/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-/fC9H6O5P/q-1 
CP5 InChIKey         InChI                1.02b WSMRUPUEYOBWRC-RWIUASFEDG                                                                     
CP5 SMILES_CANONICAL CACTVS               3.341 [O-]C(=O)C(=C\O[P](=O)=O)/c1ccccc1                                                            
CP5 SMILES           CACTVS               3.341 [O-]C(=O)C(=CO[P](=O)=O)c1ccccc1                                                              
CP5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)/C(=C/OP(=O)=O)/C(=O)[O-]                                                           
CP5 SMILES           "OpenEye OEToolkits" 1.5.0 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                  
# 
