data_AEI # _chem_comp.id AEI _chem_comp.name "THREONINE-ASPARTIC ESTER" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H14 N2 O6" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2022-12-31 _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 234.207 _chem_comp.one_letter_code D _chem_comp.three_letter_code AEI _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 4ECA _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 AEI N N N 0 1 N N N 29.143 69.646 23.944 -3.576 -0.861 -1.354 N AEI 1 AEI CA CA C 0 1 N N S 28.073 70.323 24.720 -3.283 -0.280 -0.036 CA AEI 2 AEI C C C 0 1 N N N 28.663 71.311 25.744 -3.071 1.205 -0.178 C AEI 3 AEI O O O 0 1 N N N 28.047 72.338 26.091 -2.796 1.676 -1.256 O AEI 4 AEI OXT OXT O 0 1 N Y N 29.851 70.936 26.234 -3.188 2.004 0.894 OXT AEI 5 AEI CB CB C 0 1 N N R 27.200 69.254 25.511 -2.017 -0.924 0.535 CB AEI 6 AEI CG2 CG2 C 0 1 N N N 26.162 69.906 26.370 -2.186 -2.444 0.562 CG2 AEI 7 AEI OG1 OG1 O 0 1 N N N 26.577 68.338 24.598 -0.880 -0.578 -0.299 OG1 AEI 8 AEI CD CD C 0 1 N N N 27.311 67.270 24.047 0.316 -0.495 0.305 CD AEI 9 AEI OE1 OE1 O 0 1 N N N 28.470 67.023 24.359 0.409 -0.705 1.491 OE1 AEI 10 AEI CE2 CE2 C 0 1 N N N 26.619 66.321 23.080 1.542 -0.141 -0.496 CE2 AEI 11 AEI CZ CZ C 0 1 N N S 26.906 66.646 21.625 2.763 -0.114 0.425 CZ AEI 12 AEI NH1 NH1 N 0 1 N N N 26.194 65.709 20.726 2.613 0.969 1.406 NH1 AEI 13 AEI CH2 CH2 C 0 1 N N N 28.336 66.320 21.306 4.006 0.119 -0.395 CH2 AEI 14 AEI OT1 OT1 O 0 1 N N N 29.105 67.256 21.060 4.493 1.223 -0.453 OT1 AEI 15 AEI OT2 OT2 O 0 1 N N N 28.631 65.114 21.244 4.572 -0.900 -1.060 OT2 AEI 16 AEI H HN1 H 0 1 N N N 28.731 69.013 23.289 -2.814 -0.702 -1.996 H AEI 17 AEI H2 HN2 H 0 1 N Y N 29.681 70.330 23.452 -3.785 -1.845 -1.277 H2 AEI 18 AEI HA HA H 0 1 N N N 27.410 70.872 24.035 -4.120 -0.466 0.637 HA AEI 19 AEI HXT HXT H 0 1 N Y N 30.143 71.570 26.879 -3.043 2.950 0.754 HXT AEI 20 AEI HB HB H 0 1 N N N 27.886 68.696 26.165 -1.849 -0.559 1.548 HB AEI 21 AEI HG21 HG1 H 0 0 N N N 25.583 69.133 26.897 -2.354 -2.809 -0.451 HG21 AEI 22 AEI HG22 HG2 H 0 0 N N N 26.653 70.561 27.105 -1.284 -2.903 0.968 HG22 AEI 23 AEI HG23 HG3 H 0 0 N N N 25.487 70.503 25.740 -3.040 -2.704 1.188 HG23 AEI 24 AEI HE22 HE21 H 0 0 N N N 26.965 65.297 23.286 1.693 -0.885 -1.278 HE22 AEI 25 AEI HE23 HE22 H 0 0 N N N 25.533 66.382 23.245 1.408 0.841 -0.950 HE23 AEI 26 AEI HZ HZ H 0 1 N N N 26.669 67.695 21.395 2.846 -1.068 0.947 HZ AEI 27 AEI HH11 HN11 H 0 0 N N N 26.396 65.940 19.774 3.376 0.967 2.066 HH11 AEI 28 AEI HH12 HN12 H 0 0 N N N 26.495 64.774 20.913 2.535 1.864 0.947 HH12 AEI 29 AEI HOT HOT H 0 1 N N N 29.539 65.023 20.978 5.368 -0.702 -1.573 HOT AEI 30 # 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 AEI N CA SING N N 1 AEI N H SING N N 2 AEI N H2 SING N N 3 AEI CA C SING N N 4 AEI CA CB SING N N 5 AEI CA HA SING N N 6 AEI C O DOUB N N 7 AEI C OXT SING N N 8 AEI OXT HXT SING N N 9 AEI CB CG2 SING N N 10 AEI CB OG1 SING N N 11 AEI CB HB SING N N 12 AEI CG2 HG21 SING N N 13 AEI CG2 HG22 SING N N 14 AEI CG2 HG23 SING N N 15 AEI OG1 CD SING N N 16 AEI CD OE1 DOUB N N 17 AEI CD CE2 SING N N 18 AEI CE2 CZ SING N N 19 AEI CE2 HE22 SING N N 20 AEI CE2 HE23 SING N N 21 AEI CZ NH1 SING N N 22 AEI CZ CH2 SING N N 23 AEI CZ HZ SING N N 24 AEI NH1 HH11 SING N N 25 AEI NH1 HH12 SING N N 26 AEI CH2 OT1 DOUB N N 27 AEI CH2 OT2 SING N N 28 AEI OT2 HOT 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 AEI SMILES ACDLabs 12.01 "NC(C(=O)O)C(C)OC(=O)CC(N)C(=O)O" AEI InChI InChI 1.03 "InChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1" AEI InChIKey InChI 1.03 YWWVQWYBVSCACV-IWGUZYHVSA-N AEI SMILES_CANONICAL CACTVS 3.385 "C[C@@H](OC(=O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O" AEI SMILES CACTVS 3.385 "C[CH](OC(=O)C[CH](N)C(O)=O)[CH](N)C(O)=O" AEI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)O)N)OC(=O)C[C@@H](C(=O)O)N" AEI SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C(=O)O)N)OC(=O)CC(C(=O)O)N" # 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 AEI "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-{[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy}-4-oxobutanoic acid (non-preferred name)" AEI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-4-[(2R,3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butan-2-yl]oxy-4-oxidanylidene-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 AEI "Create component" 1999-07-08 PDBJ AEI "Modify descriptor" 2011-06-04 RCSB AEI "Other modification" 2018-09-24 RCSB AEI "Modify parent residue" 2022-12-31 RCSB #