data_E9G # _chem_comp.id E9G _chem_comp.name "{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O4" _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 209.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E9G _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 E9G C10 C1 C 0 1 Y N N 3.057 6.489 57.363 3.390 1.116 -1.031 C10 E9G 1 E9G C11 C2 C 0 1 Y N N 1.964 6.296 58.198 3.835 -0.173 -1.252 C11 E9G 2 E9G C12 C3 C 0 1 Y N N 0.892 5.518 57.776 3.159 -1.243 -0.696 C12 E9G 3 E9G C13 C4 C 0 1 Y N N 0.907 4.932 56.515 2.037 -1.023 0.081 C13 E9G 4 E9G O14 O1 O 0 1 N N N 2.725 5.508 50.919 -1.844 1.743 0.243 O14 E9G 5 E9G C02 C5 C 0 1 N N N 1.975 3.345 51.457 -2.941 -0.149 -0.613 C02 E9G 6 E9G C03 C6 C 0 1 N N N 2.403 4.782 51.805 -1.819 0.539 0.094 C03 E9G 7 E9G C06 C7 C 0 1 N N S 2.050 4.477 54.313 0.374 0.507 1.156 C06 E9G 8 E9G C07 C8 C 0 1 N N N 3.203 3.486 54.446 0.622 -0.037 2.565 C07 E9G 9 E9G C08 C9 C 0 1 Y N N 1.991 5.146 55.678 1.592 0.267 0.303 C08 E9G 10 E9G C09 C10 C 0 1 Y N N 3.070 5.894 56.113 2.272 1.337 -0.248 C09 E9G 11 E9G N04 N1 N 0 1 N N N 2.398 5.305 53.169 -0.779 -0.177 0.565 N04 E9G 12 E9G O01 O2 O 0 1 N N N 2.420 2.794 50.423 -2.916 -1.353 -0.762 O01 E9G 13 E9G O05 O3 O 0 1 N N N 2.803 6.629 53.366 -0.801 -1.591 0.489 O05 E9G 14 E9G O15 O4 O 0 1 N N N 1.166 2.706 52.184 -3.979 0.566 -1.084 O15 E9G 15 E9G H1 H1 H 0 1 N N N 3.889 7.097 57.686 3.918 1.952 -1.465 H1 E9G 16 E9G H2 H2 H 0 1 N N N 1.947 6.751 59.177 4.711 -0.345 -1.860 H2 E9G 17 E9G H3 H3 H 0 1 N N N 0.045 5.368 58.429 3.507 -2.251 -0.870 H3 E9G 18 E9G H4 H4 H 0 1 N N N 0.082 4.316 56.191 1.509 -1.859 0.516 H4 E9G 19 E9G H5 H5 H 0 1 N N N 1.113 3.931 54.126 0.173 1.577 1.210 H5 E9G 20 E9G H6 H6 H 0 1 N N N 3.015 2.816 55.298 0.823 -1.107 2.511 H6 E9G 21 E9G H7 H7 H 0 1 N N N 3.284 2.892 53.524 1.480 0.472 3.005 H7 E9G 22 E9G H8 H8 H 0 1 N N N 4.141 4.036 54.612 -0.259 0.137 3.182 H8 E9G 23 E9G H9 H9 H 0 1 N N N 3.931 6.015 55.472 1.930 2.345 -0.066 H9 E9G 24 E9G H10 H10 H 0 1 N N N 3.027 7.020 52.530 -0.054 -2.020 0.928 H10 E9G 25 E9G H11 H11 H 0 1 N N N 1.011 1.848 51.807 -4.681 0.076 -1.534 H11 E9G 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 E9G O01 C02 DOUB N N 1 E9G O14 C03 DOUB N N 2 E9G C02 C03 SING N N 3 E9G C02 O15 SING N N 4 E9G C03 N04 SING N N 5 E9G N04 O05 SING N N 6 E9G N04 C06 SING N N 7 E9G C06 C07 SING N N 8 E9G C06 C08 SING N N 9 E9G C08 C09 DOUB Y N 10 E9G C08 C13 SING Y N 11 E9G C09 C10 SING Y N 12 E9G C13 C12 DOUB Y N 13 E9G C10 C11 DOUB Y N 14 E9G C12 C11 SING Y N 15 E9G C10 H1 SING N N 16 E9G C11 H2 SING N N 17 E9G C12 H3 SING N N 18 E9G C13 H4 SING N N 19 E9G C06 H5 SING N N 20 E9G C07 H6 SING N N 21 E9G C07 H7 SING N N 22 E9G C07 H8 SING N N 23 E9G C09 H9 SING N N 24 E9G O05 H10 SING N N 25 E9G O15 H11 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 E9G SMILES ACDLabs 12.01 "c1cccc(C(C)N(C(=O)C(O)=O)O)c1" E9G InChI InChI 1.03 "InChI=1S/C10H11NO4/c1-7(8-5-3-2-4-6-8)11(15)9(12)10(13)14/h2-7,15H,1H3,(H,13,14)/t7-/m0/s1" E9G InChIKey InChI 1.03 IRVSUCQNKPWMLV-ZETCQYMHSA-N E9G SMILES_CANONICAL CACTVS 3.385 "C[C@H](N(O)C(=O)C(O)=O)c1ccccc1" E9G SMILES CACTVS 3.385 "C[CH](N(O)C(=O)C(O)=O)c1ccccc1" E9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccccc1)N(C(=O)C(=O)O)O" E9G SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccccc1)N(C(=O)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 E9G "SYSTEMATIC NAME" ACDLabs 12.01 "{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid" E9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-oxidanylidene-2-[oxidanyl-[(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 E9G "Create component" 2017-12-13 RCSB E9G "Modify name" 2018-03-26 RCSB E9G "Initial release" 2018-12-12 RCSB ##