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 #