data_23F
# 
_chem_comp.id                                    23F 
_chem_comp.name                                  "(2Z)-2-AMINO-3-PHENYLACRYLIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         DEHYDROPHENYLALANINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-17 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        163.173 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     23F 
_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        1VRZ 
_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 
23F N   N   N 0 1 N N N 25.739 17.290 5.388 1.000  -1.436 -0.514 N   23F 1  
23F CA  CA  C 0 1 N N N 26.939 16.455 5.194 1.357  -0.140 -0.133 CA  23F 2  
23F C   C   C 0 1 N N N 28.110 16.997 4.539 2.772  0.206  0.059  C   23F 3  
23F OXT O   O 0 1 N Y N 29.228 16.490 4.630 3.726  -0.727 -0.134 OXT 23F 4  
23F CB  CB  C 0 1 N N N 26.947 15.209 5.548 0.399  0.796  0.061  CB  23F 5  
23F CG  CG  C 0 1 Y N N 25.935 14.401 6.332 -1.020 0.408  0.058  CG  23F 6  
23F CD1 CD1 C 0 1 Y N N 25.035 14.966 7.216 -2.003 1.338  -0.297 CD1 23F 7  
23F CD2 CD2 C 0 1 Y N N 26.025 13.017 6.254 -1.394 -0.892 0.416  CD2 23F 8  
23F CE1 CE1 C 0 1 Y N N 24.203 14.174 8.009 -3.330 0.965  -0.303 CE1 23F 9  
23F CE2 CE2 C 0 1 Y N N 25.229 12.274 6.977 -2.726 -1.248 0.411  CE2 23F 10 
23F CZ  CZ  C 0 1 Y N N 24.258 12.846 7.855 -3.692 -0.323 0.053  CZ  23F 11 
23F O   OXT O 0 1 N N N 27.979 18.207 3.878 3.082  1.334  0.391  O   23F 12 
23F H   HN  H 0 1 N N N 24.913 16.908 5.849 1.592  -2.179 -0.320 H   23F 13 
23F H2  HN2 H 0 1 N Y N 24.988 17.028 5.062 0.158  -1.593 -0.970 H2  23F 14 
23F HO  HO  H 0 1 N N N 29.996 16.845 4.200 4.658  -0.499 -0.008 HO  23F 15 
23F HB  2HB H 0 1 N N N 27.698 14.732 5.276 0.676  1.828  0.217  HB  23F 16 
23F HD1 HD1 H 0 1 N N N 24.983 15.892 7.284 -1.722 2.343  -0.574 HD1 23F 17 
23F HD2 HD2 H 0 1 N N N 26.649 12.620 5.690 -0.642 -1.614 0.695  HD2 23F 18 
23F HE1 HE1 H 0 1 N N N 23.625 14.560 8.628 -4.090 1.680  -0.581 HE1 23F 19 
23F HE2 HE2 H 0 1 N N N 25.295 11.349 6.918 -3.017 -2.251 0.687  HE2 23F 20 
23F HZ  HZ  H 0 1 N N N 23.667 12.298 8.318 -4.734 -0.608 0.050  HZ  23F 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 
23F N   CA  SING N N 1  
23F N   H   SING N N 2  
23F N   H2  SING N N 3  
23F CA  C   SING N N 4  
23F CA  CB  DOUB N Z 5  
23F C   OXT SING N N 6  
23F C   O   DOUB N N 7  
23F OXT HO  SING N N 8  
23F CB  CG  SING N N 9  
23F CB  HB  SING N N 10 
23F CG  CD1 SING Y N 11 
23F CG  CD2 DOUB Y N 12 
23F CD1 CE1 DOUB Y N 13 
23F CD1 HD1 SING N N 14 
23F CD2 CE2 SING Y N 15 
23F CD2 HD2 SING N N 16 
23F CE1 CZ  SING Y N 17 
23F CE1 HE1 SING N N 18 
23F CE2 CZ  DOUB Y N 19 
23F CE2 HE2 SING N N 20 
23F CZ  HZ  SING 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 
23F SMILES           ACDLabs              10.04 "O=C(O)C(/N)=C/c1ccccc1"                                                          
23F InChI            InChI                1.02b "InChI=1/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-/f/h11H" 
23F InChIKey         InChI                1.02b YWIQQKOKNPPGDO-MLTPGLQIDG                                                         
23F SMILES_CANONICAL CACTVS               3.341 "N\C(=C/c1ccccc1)C(O)=O"                                                          
23F SMILES           CACTVS               3.341 "NC(=Cc1ccccc1)C(O)=O"                                                            
23F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)\C=C(\C(=O)O)/N"                                                       
23F SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C=C(C(=O)O)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 
23F "SYSTEMATIC NAME" ACDLabs              10.04 "(2Z)-2-amino-3-phenylprop-2-enoic acid" 
23F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-2-amino-3-phenyl-prop-2-enoic acid" 
# 
