data_KFJ # _chem_comp.id KFJ _chem_comp.name "4-(4-nitrophenyl)-L-threonine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-30 _chem_comp.pdbx_modified_date 2019-07-19 _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 240.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KFJ _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 6N8E _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 KFJ C02 C1 C 0 1 N N S -30.883 1.911 57.832 3.284 0.077 -0.654 C02 KFJ 1 KFJ C03 C2 C 0 1 N N N -31.526 1.503 56.511 4.206 0.535 0.446 C03 KFJ 2 KFJ C06 C3 C 0 1 N N R -29.388 2.110 57.647 1.836 0.135 -0.163 C06 KFJ 3 KFJ C08 C4 C 0 1 N N N -28.764 2.290 59.035 0.911 -0.447 -1.234 C08 KFJ 4 KFJ C09 C5 C 0 1 Y N N -27.532 3.189 59.137 -0.524 -0.278 -0.804 C09 KFJ 5 KFJ C10 C6 C 0 1 Y N N -27.426 4.384 58.455 -1.142 -1.262 -0.056 C10 KFJ 6 KFJ C11 C7 C 0 1 Y N N -26.297 5.166 58.594 -2.458 -1.107 0.338 C11 KFJ 7 KFJ C12 C8 C 0 1 Y N N -25.265 4.757 59.413 -3.155 0.033 -0.016 C12 KFJ 8 KFJ C16 C9 C 0 1 Y N N -25.366 3.568 60.101 -2.537 1.018 -0.763 C16 KFJ 9 KFJ C17 C10 C 0 1 Y N N -26.503 2.796 59.964 -1.219 0.865 -1.154 C17 KFJ 10 KFJ N01 N1 N 0 1 N N N -31.099 0.862 58.795 3.618 -1.304 -1.029 N01 KFJ 11 KFJ N13 N2 N 1 1 N N N -24.072 5.565 59.547 -4.564 0.199 0.406 N13 KFJ 12 KFJ O04 O1 O 0 1 N Y N -32.528 0.741 56.511 4.373 1.847 0.678 O04 KFJ 13 KFJ O05 O2 O 0 1 N N N -31.055 1.927 55.425 4.795 -0.277 1.119 O05 KFJ 14 KFJ O07 O3 O 0 1 N N N -28.865 0.988 56.992 1.710 -0.625 1.040 O07 KFJ 15 KFJ O14 O4 O 0 1 N N N -23.915 6.502 58.858 -5.179 1.204 0.094 O14 KFJ 16 KFJ O15 O5 O -1 1 N N N -23.257 5.268 60.335 -5.109 -0.668 1.064 O15 KFJ 17 KFJ H021 H1 H 0 0 N N N -31.335 2.851 58.180 3.401 0.727 -1.521 H021 KFJ 18 KFJ H061 H2 H 0 0 N N N -29.216 3.022 57.057 1.560 1.172 0.031 H061 KFJ 19 KFJ H081 H3 H 0 0 N N N -29.537 2.713 59.693 1.072 0.076 -2.177 H081 KFJ 20 KFJ H082 H4 H 0 0 N N N -28.477 1.293 59.400 1.128 -1.507 -1.365 H082 KFJ 21 KFJ H101 H5 H 0 0 N N N -28.229 4.709 57.810 -0.597 -2.153 0.220 H101 KFJ 22 KFJ H111 H6 H 0 0 N N N -26.221 6.101 58.060 -2.941 -1.876 0.922 H111 KFJ 23 KFJ H161 H7 H 0 0 N N N -24.561 3.242 60.743 -3.082 1.908 -1.040 H161 KFJ 24 KFJ H171 H8 H 0 0 N N N -26.587 1.870 60.514 -0.735 1.636 -1.734 H171 KFJ 25 KFJ H1 H9 H 0 1 N N N -30.681 1.118 59.667 3.518 -1.927 -0.242 H1 KFJ 26 KFJ H011 H10 H 0 0 N N N -32.081 0.725 58.924 3.057 -1.613 -1.809 H011 KFJ 27 KFJ H2 H12 H 0 1 N Y N -32.807 0.583 55.617 4.975 2.093 1.394 H2 KFJ 28 KFJ H071 H13 H 0 0 N N N -29.363 0.822 56.200 1.940 -1.559 0.941 H071 KFJ 29 # # 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 KFJ O05 C03 DOUB N N 1 KFJ C03 O04 SING N N 2 KFJ C03 C02 SING N N 3 KFJ O07 C06 SING N N 4 KFJ C06 C02 SING N N 5 KFJ C06 C08 SING N N 6 KFJ C02 N01 SING N N 7 KFJ C10 C11 DOUB Y N 8 KFJ C10 C09 SING Y N 9 KFJ C11 C12 SING Y N 10 KFJ O14 N13 DOUB N N 11 KFJ C08 C09 SING N N 12 KFJ C09 C17 DOUB Y N 13 KFJ C12 N13 SING N N 14 KFJ C12 C16 DOUB Y N 15 KFJ N13 O15 SING N N 16 KFJ C17 C16 SING Y N 17 KFJ C02 H021 SING N N 18 KFJ C06 H061 SING N N 19 KFJ C08 H081 SING N N 20 KFJ C08 H082 SING N N 21 KFJ C10 H101 SING N N 22 KFJ C11 H111 SING N N 23 KFJ C16 H161 SING N N 24 KFJ C17 H171 SING N N 25 KFJ N01 H1 SING N N 26 KFJ N01 H011 SING N N 27 KFJ O04 H2 SING N N 28 KFJ O07 H071 SING N N 29 # # 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 KFJ SMILES ACDLabs 12.01 "C(N)(C(O)=O)C(Cc1ccc(cc1)[N+]([O-])=O)O" KFJ InChI InChI 1.03 "InChI=1S/C10H12N2O5/c11-9(10(14)15)8(13)5-6-1-3-7(4-2-6)12(16)17/h1-4,8-9,13H,5,11H2,(H,14,15)/t8-,9+/m1/s1" KFJ InChIKey InChI 1.03 HUGPLGZGZBFEOQ-BDAKNGLRSA-N KFJ SMILES_CANONICAL CACTVS 3.385 "N[C@@H]([C@H](O)Cc1ccc(cc1)[N+]([O-])=O)C(O)=O" KFJ SMILES CACTVS 3.385 "N[CH]([CH](O)Cc1ccc(cc1)[N+]([O-])=O)C(O)=O" KFJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C[C@H]([C@@H](C(=O)O)N)O)[N+](=O)[O-]" KFJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CC(C(C(=O)O)N)O)[N+](=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 KFJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-nitrophenyl)-L-threonine" KFJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{R})-2-azanyl-4-(4-nitrophenyl)-3-oxidanyl-butanoic 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 KFJ "Create component" 2018-11-30 RCSB KFJ "Initial release" 2019-07-24 RCSB ##