data_M72
# 
_chem_comp.id                                    M72 
_chem_comp.name                                  "(2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-21 
_chem_comp.pdbx_modified_date                    2014-06-20 
_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                        196.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M72 
_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        4M73 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
M72 O3  O3  O 0 1 N N N -7.849  13.018 -21.484 3.300  -1.318 -0.277 O3  M72 1  
M72 C   C   C 0 1 N N N -8.418  14.079 -21.839 2.629  -0.461 0.247  C   M72 2  
M72 O   O   O 0 1 N N N -8.306  15.155 -21.189 3.194  0.698  0.622  O   M72 3  
M72 CA  CA  C 0 1 N N R -9.275  14.056 -23.096 1.157  -0.690 0.475  CA  M72 4  
M72 OA  OA  O 0 1 N N N -8.518  14.546 -24.215 0.819  -2.026 0.097  OA  M72 5  
M72 CB  CB  C 0 1 N N R -10.654 14.796 -22.953 0.351  0.298  -0.370 CB  M72 6  
M72 CG  CG  C 0 1 Y N N -11.464 13.853 -22.124 -1.121 0.069  -0.142 CG  M72 7  
M72 CD2 CD2 C 0 1 Y N N -11.169 13.611 -20.762 -1.836 -0.742 -1.005 CD2 M72 8  
M72 CE2 CE2 C 0 1 Y N N -11.924 12.736 -20.015 -3.186 -0.952 -0.796 CE2 M72 9  
M72 CZ  CZ  C 0 1 Y N N -12.999 12.067 -20.581 -3.822 -0.352 0.275  CZ  M72 10 
M72 CE1 CE1 C 0 1 Y N N -13.294 12.292 -21.931 -3.107 0.459  1.137  CE1 M72 11 
M72 CD1 CD1 C 0 1 Y N N -12.531 13.167 -22.710 -1.756 0.665  0.931  CD1 M72 12 
M72 O1  O1  O 0 1 N N N -10.719 16.153 -22.401 0.688  1.634  0.008  O1  M72 13 
M72 C1  C1  C 0 1 N N N -9.846  17.155 -22.968 0.575  2.585  -1.053 C1  M72 14 
M72 H1  H1  H 0 1 N N N -7.747  15.013 -20.434 4.140  0.801  0.451  H1  M72 15 
M72 H2  H2  H 0 1 N N N -9.515  13.001 -23.293 0.925  -0.541 1.529  H2  M72 16 
M72 H3  H3  H 0 1 N N N -7.694  14.077 -24.270 1.000  -2.230 -0.831 H3  M72 17 
M72 H4  H4  H 0 1 N N N -11.102 14.820 -23.957 0.583  0.149  -1.424 H4  M72 18 
M72 H5  H5  H 0 1 N N N -10.337 14.122 -20.300 -1.339 -1.211 -1.841 H5  M72 19 
M72 H6  H6  H 0 1 N N N -11.677 12.568 -18.977 -3.744 -1.585 -1.470 H6  M72 20 
M72 H7  H7  H 0 1 N N N -13.596 11.386 -19.992 -4.877 -0.516 0.438  H7  M72 21 
M72 H8  H8  H 0 1 N N N -14.130 11.778 -22.381 -3.604 0.928  1.973  H8  M72 22 
M72 H9  H9  H 0 1 N N N -12.764 13.311 -23.755 -1.197 1.295  1.607  H9  M72 23 
M72 H10 H10 H 0 1 N N N -10.007 18.115 -22.456 -0.453 2.603  -1.416 H10 M72 24 
M72 H11 H11 H 0 1 N N N -8.799  16.843 -22.841 0.848  3.574  -0.685 H11 M72 25 
M72 H12 H12 H 0 1 N N N -10.067 17.270 -24.039 1.242  2.303  -1.867 H12 M72 26 
# 
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 
M72 OA  CA  SING N N 1  
M72 CA  CB  SING N N 2  
M72 CA  C   SING N N 3  
M72 C1  O1  SING N N 4  
M72 CB  O1  SING N N 5  
M72 CB  CG  SING N N 6  
M72 CD1 CG  DOUB Y N 7  
M72 CD1 CE1 SING Y N 8  
M72 CG  CD2 SING Y N 9  
M72 CE1 CZ  DOUB Y N 10 
M72 C   O3  DOUB N N 11 
M72 C   O   SING N N 12 
M72 CD2 CE2 DOUB Y N 13 
M72 CZ  CE2 SING Y N 14 
M72 O   H1  SING N N 15 
M72 CA  H2  SING N N 16 
M72 OA  H3  SING N N 17 
M72 CB  H4  SING N N 18 
M72 CD2 H5  SING N N 19 
M72 CE2 H6  SING N N 20 
M72 CZ  H7  SING N N 21 
M72 CE1 H8  SING N N 22 
M72 CD1 H9  SING N N 23 
M72 C1  H10 SING N N 24 
M72 C1  H11 SING N N 25 
M72 C1  H12 SING N N 26 
# 
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 
M72 SMILES           ACDLabs              12.01 "O=C(O)C(O)C(OC)c1ccccc1"                                                                       
M72 InChI            InChI                1.03  "InChI=1S/C10H12O4/c1-14-9(8(11)10(12)13)7-5-3-2-4-6-7/h2-6,8-9,11H,1H3,(H,12,13)/t8-,9-/m1/s1" 
M72 InChIKey         InChI                1.03  GXFJZAOTDOMEEI-RKDXNWHRSA-N                                                                     
M72 SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]([C@@H](O)C(O)=O)c1ccccc1"                                                             
M72 SMILES           CACTVS               3.385 "CO[CH]([CH](O)C(O)=O)c1ccccc1"                                                                 
M72 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CO[C@H](c1ccccc1)[C@H](C(=O)O)O"                                                               
M72 SMILES           "OpenEye OEToolkits" 1.7.6 "COC(c1ccccc1)C(C(=O)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 
M72 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid"   
M72 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R)-3-methoxy-2-oxidanyl-3-phenyl-propanoic 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 
M72 "Create component" 2013-08-21 PDBJ 
M72 "Initial release"  2014-06-25 RCSB 
# 
