data_EJA # _chem_comp.id EJA _chem_comp.name "S-[(1Z)-2-carboxy-N-hydroxyethanimidoyl]-L-cysteine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-12 _chem_comp.pdbx_modified_date 2018-06-01 _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 222.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6C4C _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 EJA N N1 N 0 1 N N N 72.730 -17.592 178.928 2.815 1.421 -0.932 N EJA 1 EJA CA C1 C 0 1 N N R 71.604 -18.514 179.125 2.617 0.496 0.192 CA EJA 2 EJA CB C2 C 0 1 N N N 70.328 -17.750 179.553 1.181 -0.032 0.172 CB EJA 3 EJA SG S1 S 0 1 N N N 68.775 -18.788 179.333 0.027 1.355 0.323 SG EJA 4 EJA CD C3 C 0 1 N N N 68.559 -20.133 180.635 -1.503 0.503 0.129 CD EJA 5 EJA CE C4 C 0 1 N N N 67.279 -20.130 181.434 -1.520 -1.001 0.028 CE EJA 6 EJA CZ C5 C 0 1 N N N 66.042 -20.592 180.616 -2.941 -1.477 -0.131 CZ EJA 7 EJA OT1 O1 O 0 1 N N N 65.618 -19.856 179.651 -3.846 -0.678 -0.160 OT1 EJA 8 EJA OT2 O2 O 0 1 N N N 65.455 -21.699 180.878 -3.200 -2.789 -0.241 OT2 EJA 9 EJA NE N2 N 0 1 N N N 69.434 -21.079 180.870 -2.610 1.167 0.073 NE EJA 10 EJA OZ O3 O 0 1 N N N 70.598 -21.086 180.127 -2.587 2.583 0.059 OZ EJA 11 EJA C C6 C 0 1 N N N 71.431 -19.289 177.767 3.578 -0.659 0.067 C EJA 12 EJA O O4 O 0 1 N N N 71.692 -18.725 176.705 4.082 -0.912 -1.002 O EJA 13 EJA H H1 H 0 1 N N N 72.885 -17.070 179.767 3.736 1.832 -0.904 H EJA 14 EJA H2 H2 H 0 1 N Y N 73.553 -18.114 178.704 2.652 0.959 -1.814 H2 EJA 15 EJA HA H4 H 0 1 N N N 71.856 -19.243 179.909 2.799 1.019 1.130 HA EJA 16 EJA HB2 H5 H 0 1 N N N 70.421 -17.470 180.613 0.999 -0.555 -0.766 HB2 EJA 17 EJA HB3 H6 H 0 1 N N N 70.237 -16.841 178.941 1.035 -0.718 1.006 HB3 EJA 18 EJA HE2 H7 H 0 1 N N N 67.096 -19.108 181.796 -0.933 -1.314 -0.835 HE2 EJA 19 EJA HE1 H8 H 0 1 N N N 67.402 -20.806 182.293 -1.092 -1.431 0.934 HE1 EJA 20 EJA H3 H9 H 0 1 N N N 64.734 -21.826 180.273 -4.127 -3.047 -0.342 H3 EJA 21 EJA OZH H10 H 0 0 N N N 71.141 -21.818 180.395 -3.462 2.991 0.016 OZH EJA 22 EJA OXT O5 O 0 1 N Y N ? ? ? 3.873 -1.406 1.142 OXT EJA 23 EJA HXT H11 H 0 1 N Y N ? ? ? 4.494 -2.136 1.012 HXT EJA 24 # 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 EJA O C DOUB N N 1 EJA C CA SING N N 2 EJA N CA SING N N 3 EJA CA CB SING N N 4 EJA SG CB SING N N 5 EJA SG CD SING N N 6 EJA OT1 CZ DOUB N N 7 EJA OZ NE SING N N 8 EJA CZ OT2 SING N N 9 EJA CZ CE SING N N 10 EJA CD NE DOUB N Z 11 EJA CD CE SING N N 12 EJA N H SING N N 13 EJA N H2 SING N N 14 EJA CA HA SING N N 15 EJA CB HB2 SING N N 16 EJA CB HB3 SING N N 17 EJA CE HE2 SING N N 18 EJA CE HE1 SING N N 19 EJA OT2 H3 SING N N 20 EJA OZ OZH SING N N 21 EJA C OXT SING N N 22 EJA OXT HXT SING N N 23 # 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 EJA SMILES ACDLabs 12.01 "NC(CS\C(=N/O)CC(O)=O)C(O)=O" EJA InChI InChI 1.03 "InChI=1S/C6H10N2O5S/c7-3(6(11)12)2-14-4(8-13)1-5(9)10/h3,13H,1-2,7H2,(H,9,10)(H,11,12)/b8-4-/t3-/m0/s1" EJA InChIKey InChI 1.03 JQASJBGYGONXEA-TVLFVMPKSA-N EJA SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CS\C(CC(O)=O)=N/O)C(O)=O" EJA SMILES CACTVS 3.385 "N[CH](CSC(CC(O)=O)=NO)C(O)=O" EJA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H](C(=O)O)N)S/C(=N\O)/CC(=O)O" EJA SMILES "OpenEye OEToolkits" 2.0.6 "C(C(C(=O)O)N)SC(=NO)CC(=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 EJA "SYSTEMATIC NAME" ACDLabs 12.01 "S-[(1Z)-2-carboxy-N-hydroxyethanimidoyl]-L-cysteine" EJA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-azanyl-3-[(~{Z})-~{C}-(2-hydroxy-2-oxoethyl)-~{N}-oxidanyl-carbonimidoyl]sulfanyl-propanoic 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 EJA "Create component" 2018-01-12 RCSB EJA "Initial release" 2018-06-06 RCSB #