data_DUW # _chem_comp.id DUW _chem_comp.name "(2R)-2-methanoyl-3-phenyl-propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-21 _chem_comp.pdbx_modified_date 2018-05-18 _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 178.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DUW _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 5YDM _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 DUW O1 O1 O 0 1 N N N -11.803 55.807 -20.577 -2.933 -1.377 0.679 O1 DUW 1 DUW C2 C1 C 0 1 N N N -12.233 54.745 -20.053 -2.680 -0.440 -0.040 C2 DUW 2 DUW O3 O2 O 0 1 N N N -13.272 54.163 -20.503 -3.672 0.219 -0.659 O3 DUW 3 DUW C4 C2 C 0 1 N N R -11.484 54.184 -18.847 -1.250 -0.007 -0.236 C4 DUW 4 DUW C5 C3 C 0 1 N N N -11.614 52.666 -18.814 -0.325 -0.913 0.579 C5 DUW 5 DUW C6 C4 C 0 1 Y N N -10.772 51.954 -19.880 1.110 -0.559 0.288 C6 DUW 6 DUW C7 C5 C 0 1 Y N N -11.366 51.390 -20.995 1.780 -1.186 -0.746 C7 DUW 7 DUW C8 C6 C 0 1 Y N N -10.599 50.732 -21.956 3.095 -0.858 -1.017 C8 DUW 8 DUW C9 C7 C 0 1 Y N N -9.228 50.642 -21.793 3.741 0.097 -0.254 C9 DUW 9 DUW C10 C8 C 0 1 Y N N -8.634 51.204 -20.677 3.070 0.725 0.779 C10 DUW 10 DUW C11 C9 C 0 1 Y N N -9.395 51.864 -19.730 1.755 0.396 1.051 C11 DUW 11 DUW C12 C10 C 0 1 N N N -12.087 54.761 -17.583 -1.089 1.419 0.224 C12 DUW 12 DUW O13 O3 O 0 1 N N N -13.072 54.255 -17.144 -0.721 2.267 -0.554 O13 DUW 13 DUW H1 H1 H 0 1 N N N -13.615 54.653 -21.241 -4.573 -0.093 -0.499 H1 DUW 14 DUW H2 H2 H 0 1 N N N -10.422 54.462 -18.912 -0.990 -0.079 -1.293 H2 DUW 15 DUW H3 H3 H 0 1 N N N -12.670 52.404 -18.973 -0.525 -0.774 1.642 H3 DUW 16 DUW H4 H4 H 0 1 N N N -11.293 52.311 -17.823 -0.506 -1.954 0.309 H4 DUW 17 DUW H5 H5 H 0 1 N N N -12.436 51.460 -21.123 1.276 -1.933 -1.342 H5 DUW 18 DUW H6 H6 H 0 1 N N N -11.073 50.295 -22.823 3.619 -1.349 -1.824 H6 DUW 19 DUW H7 H7 H 0 1 N N N -8.625 50.136 -22.533 4.768 0.353 -0.465 H7 DUW 20 DUW H8 H8 H 0 1 N N N -7.565 51.126 -20.544 3.574 1.471 1.375 H8 DUW 21 DUW H9 H9 H 0 1 N N N -8.917 52.311 -18.871 1.230 0.889 1.855 H9 DUW 22 DUW H10 H10 H 0 1 N N N -11.635 55.610 -17.092 -1.303 1.683 1.249 H10 DUW 23 # 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 DUW C8 C9 DOUB Y N 1 DUW C8 C7 SING Y N 2 DUW C9 C10 SING Y N 3 DUW C7 C6 DOUB Y N 4 DUW C10 C11 DOUB Y N 5 DUW O1 C2 DOUB N N 6 DUW O3 C2 SING N N 7 DUW C2 C4 SING N N 8 DUW C6 C11 SING Y N 9 DUW C6 C5 SING N N 10 DUW C4 C5 SING N N 11 DUW C4 C12 SING N N 12 DUW C12 O13 DOUB N N 13 DUW O3 H1 SING N N 14 DUW C4 H2 SING N N 15 DUW C5 H3 SING N N 16 DUW C5 H4 SING N N 17 DUW C7 H5 SING N N 18 DUW C8 H6 SING N N 19 DUW C9 H7 SING N N 20 DUW C10 H8 SING N N 21 DUW C11 H9 SING N N 22 DUW C12 H10 SING N N 23 # 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 DUW InChI InChI 1.03 "InChI=1S/C10H10O3/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,12,13)/t9-/m1/s1" DUW InChIKey InChI 1.03 NAYOGLQOGCMXAU-SECBINFHSA-N DUW SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](Cc1ccccc1)C=O" DUW SMILES CACTVS 3.385 "OC(=O)[CH](Cc1ccccc1)C=O" DUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C[C@H](C=O)C(=O)O" DUW SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(C=O)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 DUW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-methanoyl-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 DUW "Create component" 2017-09-21 PDBJ DUW "Initial release" 2018-05-23 RCSB #