data_E9J # _chem_comp.id E9J _chem_comp.name "oxo{[(1S)-1-phenylethyl]amino}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-13 _chem_comp.pdbx_modified_date 2018-12-07 _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 193.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E9J _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 6BUL _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 E9J C02 C1 C 0 1 N N N 1.984 3.352 51.520 3.113 -0.669 0.145 C02 E9J 1 E9J C03 C2 C 0 1 N N N 2.581 4.730 51.883 2.022 0.353 0.149 C03 E9J 2 E9J C05 C3 C 0 1 N N S 2.204 4.409 54.360 -0.300 1.004 -0.198 C05 E9J 3 E9J C06 C4 C 0 1 N N N 3.381 3.455 54.552 -0.296 1.759 -1.528 C06 E9J 4 E9J C07 C5 C 0 1 Y N N 2.050 5.107 55.693 -1.630 0.319 -0.012 C07 E9J 5 E9J C08 C6 C 0 1 Y N N 3.034 5.987 56.085 -2.593 0.889 0.798 C08 E9J 6 E9J C09 C7 C 0 1 Y N N 2.945 6.619 57.317 -3.813 0.261 0.968 C09 E9J 7 E9J C10 C8 C 0 1 Y N N 1.866 6.340 58.156 -4.069 -0.937 0.327 C10 E9J 8 E9J C11 C9 C 0 1 Y N N 0.882 5.434 57.764 -3.105 -1.507 -0.484 C11 E9J 9 E9J C12 C10 C 0 1 Y N N 0.978 4.807 56.524 -1.887 -0.876 -0.657 C12 E9J 10 E9J N04 N1 N 0 1 N N N 2.635 5.228 53.248 0.769 0.002 -0.201 N04 E9J 11 E9J O01 O1 O 0 1 N N N 2.293 2.812 50.433 2.871 -1.812 -0.178 O01 E9J 12 E9J O13 O2 O 0 1 N N N 2.983 5.432 51.015 2.265 1.498 0.468 O13 E9J 13 E9J O14 O3 O 0 1 N N N 1.176 2.745 52.274 4.364 -0.319 0.495 O14 E9J 14 E9J H1 H1 H 0 1 N N N 1.292 3.845 54.114 -0.136 1.707 0.619 H1 E9J 15 E9J H2 H2 H 0 1 N N N 3.166 2.770 55.386 -1.092 2.504 -1.526 H2 E9J 16 E9J H3 H3 H 0 1 N N N 3.536 2.874 53.631 0.665 2.254 -1.663 H3 E9J 17 E9J H4 H4 H 0 1 N N N 4.289 4.034 54.777 -0.460 1.056 -2.345 H4 E9J 18 E9J H5 H5 H 0 1 N N N 3.873 6.185 55.435 -2.394 1.825 1.299 H5 E9J 19 E9J H6 H6 H 0 1 N N N 3.705 7.322 57.624 -4.566 0.706 1.602 H6 E9J 20 E9J H7 H7 H 0 1 N N N 1.793 6.829 59.116 -5.022 -1.428 0.461 H7 E9J 21 E9J H8 H8 H 0 1 N N N 0.050 5.219 58.418 -3.305 -2.443 -0.984 H8 E9J 22 E9J H9 H9 H 0 1 N N N 0.228 4.096 56.212 -1.136 -1.319 -1.294 H9 E9J 23 E9J H10 H10 H 0 1 N N N 2.976 6.152 53.421 0.575 -0.914 -0.456 H10 E9J 24 E9J H11 H11 H 0 1 N N N 0.918 1.926 51.868 5.035 -1.015 0.477 H11 E9J 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 E9J O01 C02 DOUB N N 1 E9J O13 C03 DOUB N N 2 E9J C02 C03 SING N N 3 E9J C02 O14 SING N N 4 E9J C03 N04 SING N N 5 E9J N04 C05 SING N N 6 E9J C05 C06 SING N N 7 E9J C05 C07 SING N N 8 E9J C07 C08 DOUB Y N 9 E9J C07 C12 SING Y N 10 E9J C08 C09 SING Y N 11 E9J C12 C11 DOUB Y N 12 E9J C09 C10 DOUB Y N 13 E9J C11 C10 SING Y N 14 E9J C05 H1 SING N N 15 E9J C06 H2 SING N N 16 E9J C06 H3 SING N N 17 E9J C06 H4 SING N N 18 E9J C08 H5 SING N N 19 E9J C09 H6 SING N N 20 E9J C10 H7 SING N N 21 E9J C11 H8 SING N N 22 E9J C12 H9 SING N N 23 E9J N04 H10 SING N N 24 E9J O14 H11 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 E9J SMILES ACDLabs 12.01 "C(C(NC(C)c1ccccc1)=O)(O)=O" E9J InChI InChI 1.03 "InChI=1S/C10H11NO3/c1-7(11-9(12)10(13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1" E9J InChIKey InChI 1.03 RVIXKSXCAWSWSX-ZETCQYMHSA-N E9J SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)C(O)=O)c1ccccc1" E9J SMILES CACTVS 3.385 "C[CH](NC(=O)C(O)=O)c1ccccc1" E9J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccccc1)NC(=O)C(=O)O" E9J SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccccc1)NC(=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 E9J "SYSTEMATIC NAME" ACDLabs 12.01 "oxo{[(1S)-1-phenylethyl]amino}acetic acid" E9J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]ethanoic 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 E9J "Create component" 2017-12-13 RCSB E9J "Modify name" 2018-03-26 RCSB E9J "Initial release" 2018-12-12 RCSB ##