data_ESD # _chem_comp.id ESD _chem_comp.name "(2-AMINO-ETHYLSULFANYL)-ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H9 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-10-18 _chem_comp.pdbx_modified_date 2023-11-03 _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 135.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ESD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 ESD N N N 0 1 N N N Y Y N -5.627 8.083 10.552 1.342 -1.497 0.563 N ESD 1 ESD CG CG C 0 1 N N N Y N N -5.983 9.467 8.630 1.900 0.306 -1.029 CG ESD 2 ESD SB SB S 0 1 N N N Y N N -5.403 10.982 7.827 1.512 2.009 -1.536 SB ESD 3 ESD CD CD C 0 1 N N N Y N N -5.619 9.507 10.117 1.073 -0.141 0.168 CD ESD 4 ESD C1 CA C 0 1 N N N Y N N -6.435 10.849 6.313 2.598 2.105 -2.977 CA ESD 5 ESD C C C 0 1 N N N Y N Y -5.777 10.958 4.981 2.469 3.461 -3.609 C ESD 6 ESD O O O 0 1 N N N Y N Y -6.389 11.346 4.005 2.197 4.482 -2.991 O ESD 7 ESD OXT OXT O 0 1 N Y N Y N Y ? ? ? 2.703 3.440 -4.946 OXT ESD 8 ESD H H H 0 1 N N N Y Y N -6.099 8.006 11.430 2.151 -1.967 0.187 H ESD 9 ESD H2 HN2 H 0 1 N Y N Y Y N -4.686 7.758 10.650 0.625 -2.022 1.038 HN2 ESD 10 ESD HG1 HG1 H 0 1 N N N Y N N -5.505 8.596 8.158 2.971 0.246 -0.808 HG1 ESD 11 ESD HG2 HG2 H 0 1 N N N Y N N -7.075 9.389 8.522 1.693 -0.348 -1.882 HG2 ESD 12 ESD HD2 HD2 H 0 1 N N N Y N N -6.351 10.098 10.687 0.009 -0.097 -0.088 HD2 ESD 13 ESD HD1 HD1 H 0 1 N N N Y N N -4.644 9.985 10.290 1.233 0.502 1.040 HD1 ESD 14 ESD HA2 HA2 H 0 1 N N N Y N N -6.909 9.857 6.346 2.314 1.343 -3.709 HA2 ESD 15 ESD HA1 HA1 H 0 1 N N N Y N N -7.098 11.725 6.360 3.639 1.917 -2.696 HA1 ESD 16 ESD HXT HXT H 0 1 N Y N Y N Y 0.420 0.070 -0.849 2.638 4.312 -5.391 HXT ESD 17 # 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 ESD N CD SING N N 1 ESD N H SING N N 2 ESD N H2 SING N N 3 ESD CG SB SING N N 4 ESD CG CD SING N N 5 ESD CG HG1 SING N N 6 ESD CG HG2 SING N N 7 ESD SB C1 SING N N 8 ESD CD HD2 SING N N 9 ESD CD HD1 SING N N 10 ESD C1 C SING N N 11 ESD C1 HA2 SING N N 12 ESD C1 HA1 SING N N 13 ESD C O DOUB N N 14 ESD C OXT SING N N 15 ESD OXT HXT SING N N 16 # 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 ESD SMILES ACDLabs 10.04 "O=C(O)CSCCN" ESD SMILES_CANONICAL CACTVS 3.341 "NCCSCC(O)=O" ESD SMILES CACTVS 3.341 "NCCSCC(O)=O" ESD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CSCC(=O)O)N" ESD SMILES "OpenEye OEToolkits" 1.5.0 "C(CSCC(=O)O)N" ESD InChI InChI 1.03 "InChI=1S/C4H9NO2S/c5-1-2-8-3-4(6)7/h1-3,5H2,(H,6,7)" ESD InChIKey InChI 1.03 HMZKKJDOCRYTTH-UHFFFAOYSA-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 ESD "SYSTEMATIC NAME" ACDLabs 10.04 "[(2-aminoethyl)sulfanyl]acetic acid" ESD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-aminoethylsulfanyl)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 ESD "Create component" 2001-10-18 RCSB ESD "Modify descriptor" 2011-06-04 RCSB ESD "Modify backbone" 2023-11-03 PDBE #