data_8OZ
# 
_chem_comp.id                                    8OZ 
_chem_comp.name                                  "2-Phenylacrylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-15 
_chem_comp.pdbx_modified_date                    2017-05-12 
_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                        148.159 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8OZ 
_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        5N6G 
_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 
8OZ C4 C1 C 0 1 Y N N 118.116 69.042 100.929 2.293  1.045  0.777  C4 8OZ 1  
8OZ C5 C2 C 0 1 Y N N 117.737 69.122 102.249 3.099  0.327  -0.089 C5 8OZ 2  
8OZ C6 C3 C 0 1 Y N N 118.477 69.883 103.126 2.566  -0.701 -0.846 C6 8OZ 3  
8OZ C7 C4 C 0 1 Y N N 119.607 70.551 102.690 1.226  -1.015 -0.742 C7 8OZ 4  
8OZ C8 C5 C 0 1 N N N 121.313 71.828 99.618  -2.052 0.349  -0.177 C8 8OZ 5  
8OZ C  C6 C 0 1 N N N 122.372 71.018 101.678 -1.406 -1.821 0.738  C  8OZ 6  
8OZ O  O1 O 0 1 N N N 122.359 72.215 99.155  -1.675 1.544  -0.671 O  8OZ 7  
8OZ C1 C7 C 0 1 N N N 121.287 71.086 100.921 -1.031 -0.629 0.247  C1 8OZ 8  
8OZ C2 C8 C 0 1 Y N N 120.009 70.462 101.364 0.410  -0.296 0.130  C2 8OZ 9  
8OZ C3 C9 C 0 1 Y N N 119.241 69.710 100.480 0.954  0.735  0.894  C3 8OZ 10 
8OZ O1 O2 O 0 1 N N N 120.161 72.048 99.032  -3.231 0.075  -0.081 O1 8OZ 11 
8OZ H1 H1 H 0 1 N N N 117.531 68.453 100.238 2.715  1.846  1.366  H1 8OZ 12 
8OZ H2 H2 H 0 1 N N N 116.863 68.590 102.596 4.147  0.570  -0.175 H2 8OZ 13 
8OZ H3 H3 H 0 1 N N N 118.174 69.959 104.160 3.199  -1.258 -1.521 H3 8OZ 14 
8OZ H4 H4 H 0 1 N N N 120.180 71.146 103.386 0.810  -1.817 -1.334 H4 8OZ 15 
8OZ H5 H5 H 0 1 N N N 122.336 70.506 102.628 -0.660 -2.536 1.049  H5 8OZ 16 
8OZ H6 H6 H 0 1 N N N 123.292 71.475 101.345 -2.455 -2.063 0.824  H6 8OZ 17 
8OZ H7 H7 H 0 1 N N N 122.194 72.677 98.341  -2.379 2.152  -0.935 H7 8OZ 18 
8OZ H8 H8 H 0 1 N N N 119.524 69.648 99.440  0.326  1.296  1.571  H8 8OZ 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 
8OZ O1 C8 DOUB N N 1  
8OZ O  C8 SING N N 2  
8OZ C8 C1 SING N N 3  
8OZ C3 C4 DOUB Y N 4  
8OZ C3 C2 SING Y N 5  
8OZ C1 C2 SING N N 6  
8OZ C1 C  DOUB N N 7  
8OZ C4 C5 SING Y N 8  
8OZ C2 C7 DOUB Y N 9  
8OZ C5 C6 DOUB Y N 10 
8OZ C7 C6 SING Y N 11 
8OZ C4 H1 SING N N 12 
8OZ C5 H2 SING N N 13 
8OZ C6 H3 SING N N 14 
8OZ C7 H4 SING N N 15 
8OZ C  H5 SING N N 16 
8OZ C  H6 SING N N 17 
8OZ O  H7 SING N N 18 
8OZ C3 H8 SING N N 19 
# 
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 
8OZ InChI            InChI                1.03  "InChI=1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)" 
8OZ InChIKey         InChI                1.03  ONPJWQSDZCGSQM-UHFFFAOYSA-N                                      
8OZ SMILES_CANONICAL CACTVS               3.385 "OC(=O)C(=C)c1ccccc1"                                            
8OZ SMILES           CACTVS               3.385 "OC(=O)C(=C)c1ccccc1"                                            
8OZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C=C(c1ccccc1)C(=O)O"                                            
8OZ SMILES           "OpenEye OEToolkits" 2.0.6 "C=C(c1ccccc1)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 
8OZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-phenylprop-2-enoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8OZ "Create component" 2017-02-15 RCSB 
8OZ "Initial release"  2017-05-17 RCSB 
#