data_OAC
# 
_chem_comp.id                                    OAC 
_chem_comp.name                                  "TRANS-O-HYDROXY-ALPHA-METHYL CINNAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-26 
_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                        180.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OAC 
_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        3GCH 
_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 
OAC O    O    O 0 1 N N N 36.722 76.653 84.018 -0.324 -1.200 -3.130 O    OAC 1  
OAC C    C    C 0 1 N N N 37.307 76.922 85.206 -0.266 -0.025 -2.854 C    OAC 2  
OAC CA   CA   C 0 1 N N R 36.803 76.858 86.713 -0.270 0.411  -1.412 CA   OAC 3  
OAC CB1  CB1  C 0 1 N N N 37.791 77.260 87.815 -0.353 -0.818 -0.507 CB1  OAC 4  
OAC CB2  CB2  C 0 1 N N N 35.409 76.434 86.583 1.016  1.181  -1.109 CB2  OAC 5  
OAC CG   CG   C 0 1 Y N N 37.679 77.242 89.373 -0.357 -0.381 0.935  CG   OAC 6  
OAC CD1  CD1  C 0 1 Y N N 36.465 76.884 90.023 -1.553 -0.117 1.574  CD1  OAC 7  
OAC CE1  CE1  C 0 1 Y N N 36.330 76.865 91.362 -1.557 0.283  2.897  CE1  OAC 8  
OAC CZ   CZ   C 0 1 Y N N 37.358 77.282 92.173 -0.364 0.420  3.584  CZ   OAC 9  
OAC CE2  CE2  C 0 1 Y N N 38.661 77.698 91.611 0.833  0.157  2.950  CE2  OAC 10 
OAC CD2  CD2  C 0 1 Y N N 38.811 77.648 90.090 0.839  -0.250 1.623  CD2  OAC 11 
OAC OH   OH   O 0 1 N N N 40.101 78.045 89.582 2.017  -0.510 0.997  OH   OAC 12 
OAC OXT  OXT  O 0 1 N Y N 38.810 77.257 85.113 -0.198 0.891  -3.833 OXT  OAC 13 
OAC HA   HA   H 0 1 N N N 36.774 76.814 87.826 -1.130 1.055  -1.230 HA   OAC 14 
OAC HB11 1HB1 H 0 0 N N N 38.709 76.667 87.595 -1.270 -1.367 -0.722 HB11 OAC 15 
OAC HB12 2HB1 H 0 0 N N N 38.071 78.310 87.568 0.506  -1.462 -0.689 HB12 OAC 16 
OAC HB21 1HB2 H 0 0 N N N 35.055 76.389 87.639 1.876  0.537  -1.291 HB21 OAC 17 
OAC HB22 2HB2 H 0 0 N N N 34.789 77.076 85.914 1.076  2.058  -1.754 HB22 OAC 18 
OAC HB23 3HB2 H 0 0 N N N 35.263 75.491 86.005 1.014  1.497  -0.066 HB23 OAC 19 
OAC HD1  HD1  H 0 1 N N N 35.566 76.601 89.449 -2.485 -0.223 1.040  HD1  OAC 20 
OAC HE1  HE1  H 0 1 N N N 35.379 76.508 91.793 -2.492 0.490  3.395  HE1  OAC 21 
OAC HZ   HZ   H 0 1 N N N 37.141 77.282 93.254 -0.370 0.733  4.618  HZ   OAC 22 
OAC HE2  HE2  H 0 1 N N N 39.470 78.025 92.284 1.764  0.264  3.487  HE2  OAC 23 
OAC HH   HH   H 0 1 N N N 40.869 78.320 90.068 2.208  -1.447 1.139  HH   OAC 24 
OAC HXT  HXT  H 0 1 N N N 39.221 77.446 85.948 -0.196 0.610  -4.758 HXT  OAC 25 
# 
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 
OAC O   C    DOUB N N 1  
OAC C   CA   SING N N 2  
OAC C   OXT  SING N N 3  
OAC CA  CB1  SING N N 4  
OAC CA  CB2  SING N N 5  
OAC CA  HA   SING N N 6  
OAC CB1 CG   SING N N 7  
OAC CB1 HB11 SING N N 8  
OAC CB1 HB12 SING N N 9  
OAC CB2 HB21 SING N N 10 
OAC CB2 HB22 SING N N 11 
OAC CB2 HB23 SING N N 12 
OAC CG  CD1  DOUB Y N 13 
OAC CG  CD2  SING Y N 14 
OAC CD1 CE1  SING Y N 15 
OAC CD1 HD1  SING N N 16 
OAC CE1 CZ   DOUB Y N 17 
OAC CE1 HE1  SING N N 18 
OAC CZ  CE2  SING Y N 19 
OAC CZ  HZ   SING N N 20 
OAC CE2 CD2  DOUB Y N 21 
OAC CE2 HE2  SING N N 22 
OAC CD2 OH   SING N N 23 
OAC OH  HH   SING N N 24 
OAC OXT HXT  SING N N 25 
# 
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 
OAC SMILES           ACDLabs              10.04 O=C(O)C(Cc1ccccc1O)C                                                                            
OAC InChI            InChI                1.02b InChI=1/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1/f/h12H 
OAC InChIKey         InChI                1.02b HGNFDPZASRDVLL-YJHOQVCBDV                                                                       
OAC SMILES_CANONICAL CACTVS               3.341 C[C@H](Cc1ccccc1O)C(O)=O                                                                        
OAC SMILES           CACTVS               3.341 C[CH](Cc1ccccc1O)C(O)=O                                                                         
OAC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(Cc1ccccc1O)C(=O)O                                                                            
OAC SMILES           "OpenEye OEToolkits" 1.5.0 CC(Cc1ccccc1O)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 
OAC "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid" 
OAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(2-hydroxyphenyl)-2-methyl-propanoic acid"     
# 
