data_4LV
# 
_chem_comp.id                                    4LV 
_chem_comp.name                                  "(2E)-2-methyl-3-phenylprop-2-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-04-14 
_chem_comp.pdbx_modified_date                    2015-06-12 
_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                        162.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4LV 
_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        4ZA7 
_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 
4LV C1  C1  C 0 1 N N N 16.598 12.274 25.176 0.974  1.518  0.593  C1  4LV 1  
4LV O   O1  O 0 1 N N N 18.884 15.039 24.757 3.728  0.729  0.182  O   4LV 2  
4LV C   C2  C 0 1 N N N 17.748 14.483 24.837 2.776  -0.197 -0.058 C   4LV 3  
4LV OXT O2  O 0 1 N N N 16.793 15.060 24.385 3.092  -1.310 -0.431 OXT 4LV 4  
4LV CA  C3  C 0 1 N N N 17.695 13.110 25.503 1.365  0.139  0.130  CA  4LV 5  
4LV CB  C4  C 0 1 N N N 18.709 12.850 26.350 0.414  -0.788 -0.110 CB  4LV 6  
4LV CG  C5  C 0 1 Y N N 19.036 11.568 27.022 -1.007 -0.407 -0.083 CG  4LV 7  
4LV CD2 C6  C 0 1 Y N N 18.733 10.418 26.372 -1.400 0.871  -0.496 CD2 4LV 8  
4LV CE2 C7  C 0 1 Y N N 19.045 9.109  26.856 -2.734 1.220  -0.468 CE2 4LV 9  
4LV CZ  C8  C 0 1 Y N N 19.822 9.096  28.102 -3.682 0.310  -0.033 CZ  4LV 10 
4LV CE1 C9  C 0 1 Y N N 20.139 10.297 28.745 -3.301 -0.955 0.377  CE1 4LV 11 
4LV CD1 C10 C 0 1 Y N N 19.745 11.514 28.229 -1.972 -1.322 0.350  CD1 4LV 12 
4LV H1  H1  H 0 1 N N N 16.685 11.323 25.722 0.886  2.179  -0.269 H1  4LV 13 
4LV H2  H2  H 0 1 N N N 15.659 12.774 25.458 0.017  1.469  1.112  H2  4LV 14 
4LV H3  H3  H 0 1 N N N 16.598 12.076 24.094 1.736  1.904  1.270  H3  4LV 15 
4LV H4  H4  H 0 1 N N N 18.796 15.880 24.324 4.629  0.416  0.030  H4  4LV 16 
4LV H5  H5  H 0 1 N N N 19.367 13.678 26.568 0.696  -1.808 -0.322 H5  4LV 17 
4LV H6  H6  H 0 1 N N N 18.221 10.495 25.424 -0.661 1.582  -0.835 H6  4LV 18 
4LV H7  H7  H 0 1 N N N 18.736 8.207  26.349 -3.039 2.205  -0.787 H7  4LV 19 
4LV H8  H8  H 0 1 N N N 20.149 8.157  28.523 -4.725 0.590  -0.014 H8  4LV 20 
4LV H9  H9  H 0 1 N N N 20.704 10.271 29.665 -4.047 -1.659 0.715  H9  4LV 21 
4LV H10 H10 H 0 1 N N N 19.983 12.426 28.756 -1.677 -2.311 0.666  H10 4LV 22 
# 
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 
4LV OXT C   DOUB N N 1  
4LV O   C   SING N N 2  
4LV C   CA  SING N N 3  
4LV C1  CA  SING N N 4  
4LV CA  CB  DOUB N E 5  
4LV CB  CG  SING N N 6  
4LV CD2 CE2 DOUB Y N 7  
4LV CD2 CG  SING Y N 8  
4LV CE2 CZ  SING Y N 9  
4LV CG  CD1 DOUB Y N 10 
4LV CZ  CE1 DOUB Y N 11 
4LV CD1 CE1 SING Y N 12 
4LV C1  H1  SING N N 13 
4LV C1  H2  SING N N 14 
4LV C1  H3  SING N N 15 
4LV O   H4  SING N N 16 
4LV CB  H5  SING N N 17 
4LV CD2 H6  SING N N 18 
4LV CE2 H7  SING N N 19 
4LV CZ  H8  SING N N 20 
4LV CE1 H9  SING N N 21 
4LV CD1 H10 SING N N 22 
# 
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 
4LV SMILES           ACDLabs              12.01 "C/C(C(O)=O)=C\c1ccccc1"                                                    
4LV InChI            InChI                1.03  "InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+" 
4LV InChIKey         InChI                1.03  XNCRUNXWPDJHGV-BQYQJAHWSA-N                                                 
4LV SMILES_CANONICAL CACTVS               3.385 "C\C(=C/c1ccccc1)C(O)=O"                                                    
4LV SMILES           CACTVS               3.385 "CC(=Cc1ccccc1)C(O)=O"                                                      
4LV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C/C(=C\c1ccccc1)/C(=O)O"                                                   
4LV SMILES           "OpenEye OEToolkits" 1.9.2 "CC(=Cc1ccccc1)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 
4LV "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-2-methyl-3-phenylprop-2-enoic acid" 
4LV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(E)-2-methyl-3-phenyl-prop-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 
4LV "Create component" 2015-04-14 EBI  
4LV "Initial release"  2015-06-17 RCSB 
#