data_AEA # _chem_comp.id AEA _chem_comp.name "(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-25 _chem_comp.pdbx_modified_date 2018-12-18 _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 178.209 _chem_comp.one_letter_code C _chem_comp.three_letter_code AEA _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 1BZH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 AEA N1 N1 N 0 1 N N N -6.016 -5.867 25.180 -1.974 1.734 -0.245 N1 AEA 1 AEA C1 C1 C 0 1 N N S -7.429 -5.726 25.343 -1.961 0.393 0.353 C1 AEA 2 AEA C3 C3 C 0 1 N N N -7.856 -5.935 26.821 -0.778 -0.402 -0.204 C3 AEA 3 AEA C2 C2 C 0 1 N N N -8.353 -6.310 24.336 -3.247 -0.319 0.019 C2 AEA 4 AEA N2 N2 N 0 1 N N N -8.889 -7.643 24.473 -3.647 -1.370 0.761 N2 AEA 5 AEA S1 S1 S 0 1 N N N -7.370 -4.352 27.593 0.774 0.374 0.324 S1 AEA 6 AEA C4 C4 C 0 1 N N N -8.619 -3.314 26.742 2.038 -0.693 -0.421 C4 AEA 7 AEA O1 O1 O 0 1 N N N -10.973 -3.256 27.312 3.519 0.818 0.615 O1 AEA 8 AEA C5 C5 C 0 1 N N N -9.808 -3.251 27.675 3.407 -0.172 -0.069 C5 AEA 9 AEA O3 O3 O 0 1 N N N -8.708 -5.628 23.369 -3.921 0.054 -0.918 O3 AEA 10 AEA O2 O2 O 0 1 N Y N -9.462 -3.185 29.071 4.502 -0.807 -0.515 O2 AEA 11 AEA HN11 HN11 H 0 0 N N N -5.775 -5.727 24.220 -1.152 2.256 0.018 HN11 AEA 12 AEA HN12 HN12 H 0 0 N N N -5.546 -5.188 25.744 -2.064 1.681 -1.249 HN12 AEA 13 AEA H11 H11 H 0 1 N N N -7.586 -4.645 25.211 -1.864 0.479 1.435 H11 AEA 14 AEA H31 H31 H 0 1 N N N -8.940 -6.102 26.903 -0.819 -1.425 0.172 H31 AEA 15 AEA H32 H32 H 0 1 N N N -7.319 -6.781 27.275 -0.828 -0.413 -1.293 H32 AEA 16 AEA HN21 HN21 H 0 0 N N N -9.533 -7.995 23.794 -3.108 -1.669 1.510 HN21 AEA 17 AEA HN22 HN22 H 0 0 N N N -8.617 -8.214 25.247 -4.475 -1.829 0.546 HN22 AEA 18 AEA H41 H41 H 0 1 N N N -8.220 -2.305 26.562 1.926 -1.708 -0.041 H41 AEA 19 AEA H42 H42 H 0 1 N N N -8.908 -3.771 25.784 1.918 -0.696 -1.505 H42 AEA 20 AEA HO21 HO21 H 0 0 N N N -10.255 -3.150 29.593 5.358 -0.435 -0.262 HO21 AEA 21 # 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 AEA N1 C1 SING N N 1 AEA N1 HN11 SING N N 2 AEA N1 HN12 SING N N 3 AEA C1 C3 SING N N 4 AEA C1 C2 SING N N 5 AEA C1 H11 SING N N 6 AEA C3 S1 SING N N 7 AEA C3 H31 SING N N 8 AEA C3 H32 SING N N 9 AEA C2 N2 SING N N 10 AEA C2 O3 DOUB N N 11 AEA N2 HN21 SING N N 12 AEA N2 HN22 SING N N 13 AEA S1 C4 SING N N 14 AEA C4 C5 SING N N 15 AEA C4 H41 SING N N 16 AEA C4 H42 SING N N 17 AEA O1 C5 DOUB N N 18 AEA C5 O2 SING N N 19 AEA O2 HO21 SING N N 20 # 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 AEA SMILES ACDLabs 12.01 "NC(CSCC(=O)O)C(N)=O" AEA InChI InChI 1.03 "InChI=1S/C5H10N2O3S/c6-3(5(7)10)1-11-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m1/s1" AEA InChIKey InChI 1.03 ZCLNAXHSEATOAW-GSVOUGTGSA-N AEA SMILES_CANONICAL CACTVS 3.385 "N[C@H](CSCC(O)=O)C(N)=O" AEA SMILES CACTVS 3.385 "N[CH](CSCC(O)=O)C(N)=O" AEA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H](C(=O)N)N)SCC(=O)O" AEA SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(=O)N)N)SCC(=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 AEA "SYSTEMATIC NAME" ACDLabs 12.01 "{[(2S)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid" AEA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]sulfanylethanoic 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 AEA "Create component" 1999-08-25 EBI AEA "Modify descriptor" 2011-06-04 RCSB AEA "Modify one letter code" 2018-12-19 RCSB #