data_OPH
# 
_chem_comp.id                                    OPH 
_chem_comp.name                                  "2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER" 
_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                     1999-07-08 
_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                     OPH 
_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        1PPM 
_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 
OPH CA  CA  C 0 1 N N S 23.511 13.042 23.514 -0.261 -0.492 0.889  CA  OPH 1  
OPH CB  CB  C 0 1 N N N 22.344 13.909 24.038 0.330  0.676  0.098  CB  OPH 2  
OPH CG  CG  C 0 1 Y N N 21.335 13.152 24.864 0.266  0.368  -1.375 CG  OPH 3  
OPH CD1 CD1 C 0 1 Y N N 21.404 13.365 26.264 -0.845 0.735  -2.109 CD1 OPH 4  
OPH CD2 CD2 C 0 1 Y N N 20.383 12.298 24.360 1.321  -0.275 -1.993 CD2 OPH 5  
OPH CE1 CE1 C 0 1 Y N N 20.545 12.734 27.139 -0.904 0.453  -3.461 CE1 OPH 6  
OPH CE2 CE2 C 0 1 Y N N 19.511 11.681 25.222 1.260  -0.561 -3.344 CE2 OPH 7  
OPH CZ  CZ  C 0 1 Y N N 19.604 11.874 26.598 0.148  -0.195 -4.079 CZ  OPH 8  
OPH C   C   C 0 1 N N N 24.232 12.497 24.739 -0.197 -0.184 2.363  C   OPH 9  
OPH CS  CS  C 0 1 N N N 25.714 12.999 26.630 1.050  0.333  4.372  CS  OPH 10 
OPH OP  OP  O 0 1 N N N 22.955 11.942 22.718 -1.622 -0.688 0.503  OP  OPH 11 
OPH OS  OS  O 0 1 N N N 24.739 13.313 25.741 0.988  0.037  2.951  OS  OPH 12 
OPH O   O   O 0 1 N N N 24.407 11.320 24.920 -1.213 -0.138 3.016  O   OPH 13 
OPH HA  HA  H 0 1 N N N 24.214 13.624 22.873 0.309  -1.397 0.682  HA  OPH 14 
OPH HB1 1HB H 0 1 N N N 22.733 14.786 24.605 -0.240 1.581  0.306  HB1 OPH 15 
OPH HB2 2HB H 0 1 N N N 21.840 14.437 23.194 1.368  0.825  0.393  HB2 OPH 16 
OPH HD1 HD1 H 0 1 N N N 22.156 14.049 26.689 -1.668 1.242  -1.627 HD1 OPH 17 
OPH HD2 HD2 H 0 1 N N N 20.319 12.109 23.275 2.190  -0.561 -1.419 HD2 OPH 18 
OPH HE1 HE1 H 0 1 N N N 20.608 12.909 28.226 -1.773 0.739  -4.035 HE1 OPH 19 
OPH HE2 HE2 H 0 1 N N N 18.728 11.024 24.805 2.083  -1.068 -3.826 HE2 OPH 20 
OPH HZ  HZ  H 0 1 N N N 18.918 11.334 27.273 0.102  -0.416 -5.135 HZ  OPH 21 
OPH HS1 1HS H 0 1 N N N 26.121 13.654 27.434 2.089  0.483  4.667  HS1 OPH 22 
OPH HS2 2HS H 0 1 N N N 25.383 12.060 27.133 0.479  1.239  4.579  HS2 OPH 23 
OPH HS3 3HS H 0 1 N N N 26.591 12.671 26.024 0.629  -0.498 4.935  HS3 OPH 24 
OPH HO  HO  H 0 1 N N N 23.672 11.409 22.395 -2.091 0.133  0.702  HO  OPH 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 
OPH CA  CB  SING N N 1  
OPH CA  C   SING N N 2  
OPH CA  OP  SING N N 3  
OPH CA  HA  SING N N 4  
OPH CB  CG  SING N N 5  
OPH CB  HB1 SING N N 6  
OPH CB  HB2 SING N N 7  
OPH CG  CD1 DOUB Y N 8  
OPH CG  CD2 SING Y N 9  
OPH CD1 CE1 SING Y N 10 
OPH CD1 HD1 SING N N 11 
OPH CD2 CE2 DOUB Y N 12 
OPH CD2 HD2 SING N N 13 
OPH CE1 CZ  DOUB Y N 14 
OPH CE1 HE1 SING N N 15 
OPH CE2 CZ  SING Y N 16 
OPH CE2 HE2 SING N N 17 
OPH CZ  HZ  SING N N 18 
OPH C   OS  SING N N 19 
OPH C   O   DOUB N N 20 
OPH CS  OS  SING N N 21 
OPH CS  HS1 SING N N 22 
OPH CS  HS2 SING N N 23 
OPH CS  HS3 SING N N 24 
OPH OP  HO  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 
OPH SMILES           ACDLabs              10.04 O=C(OC)C(O)Cc1ccccc1                                                           
OPH InChI            InChI                1.02b InChI=1/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1 
OPH InChIKey         InChI                1.02b NMPPJJIBQQCOOI-VIFPVBQEBR                                                      
OPH SMILES_CANONICAL CACTVS               3.341 COC(=O)[C@@H](O)Cc1ccccc1                                                      
OPH SMILES           CACTVS               3.341 COC(=O)[CH](O)Cc1ccccc1                                                        
OPH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(=O)[C@H](Cc1ccccc1)O                                                       
OPH SMILES           "OpenEye OEToolkits" 1.5.0 COC(=O)C(Cc1ccccc1)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 
OPH "SYSTEMATIC NAME" ACDLabs              10.04 "methyl (2S)-2-hydroxy-3-phenylpropanoate"  
OPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S)-2-hydroxy-3-phenyl-propanoate" 
# 
