data_EFC # _chem_comp.id EFC _chem_comp.name "S,S-(2-FLUOROETHYL)THIOCYSTEINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 F N O2 S2" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 199.267 _chem_comp.one_letter_code C _chem_comp.three_letter_code EFC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1A3T _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 EFC N N N 0 1 N N N 12.845 20.802 16.284 1.971 -0.459 -2.776 N EFC 1 EFC CA CA C 0 1 N N R 14.043 21.390 15.673 0.754 -0.400 -1.956 CA EFC 2 EFC CB CB C 0 1 N N N 13.651 22.423 14.596 0.977 0.552 -0.780 CB EFC 3 EFC SG SG S 0 1 N N N 12.514 23.732 15.193 -0.536 0.652 0.212 SG EFC 4 EFC SD SD S 0 1 N N N 11.845 24.670 13.514 -0.450 -1.155 1.175 SD EFC 5 EFC C1 C1 C 0 1 N N N 10.455 23.658 12.920 0.485 -0.679 2.655 C1 EFC 6 EFC C2 C2 C 0 1 N N N 9.446 23.335 13.967 -0.284 0.397 3.421 C2 EFC 7 EFC F2 F2 F 0 1 N N N 10.143 22.827 14.980 0.437 0.763 4.562 F2 EFC 8 EFC C C C 0 1 N N N 14.838 22.095 16.741 -0.393 0.098 -2.796 C EFC 9 EFC O O O 0 1 N N N 14.341 22.337 17.840 -0.185 0.858 -3.713 O EFC 10 EFC OXT OXT O 0 1 N Y N 16.072 22.449 16.424 -1.645 -0.300 -2.526 OXT EFC 11 EFC H 1HN H 0 1 N N N 12.511 21.208 17.118 2.711 -0.787 -2.174 H EFC 12 EFC H2 2HN H 0 1 N Y N 12.220 20.401 15.584 2.200 0.491 -3.026 H2 EFC 13 EFC HA HA H 0 1 N N N 14.642 20.576 15.201 0.522 -1.395 -1.578 HA EFC 14 EFC HB2 1HB H 0 1 N N N 14.561 22.875 14.138 1.794 0.180 -0.161 HB2 EFC 15 EFC HB3 2HB H 0 1 N N N 13.223 21.912 13.701 1.230 1.543 -1.158 HB3 EFC 16 EFC H11 1H1 H 0 1 N N N 9.966 24.142 12.042 0.623 -1.552 3.293 H11 EFC 17 EFC H12 2H1 H 0 1 N N N 10.829 22.725 12.437 1.459 -0.288 2.358 H12 EFC 18 EFC H21 1H2 H 0 1 N N N 8.801 24.199 14.252 -0.422 1.269 2.783 H21 EFC 19 EFC H22 2H2 H 0 1 N N N 8.623 22.672 13.609 -1.258 0.006 3.717 H22 EFC 20 EFC HXT HXT H 0 1 N Y N 16.573 22.893 17.097 -2.382 0.019 -3.064 HXT EFC 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 EFC N CA SING N N 1 EFC N H SING N N 2 EFC N H2 SING N N 3 EFC CA CB SING N N 4 EFC CA C SING N N 5 EFC CA HA SING N N 6 EFC CB SG SING N N 7 EFC CB HB2 SING N N 8 EFC CB HB3 SING N N 9 EFC SG SD SING N N 10 EFC SD C1 SING N N 11 EFC C1 C2 SING N N 12 EFC C1 H11 SING N N 13 EFC C1 H12 SING N N 14 EFC C2 F2 SING N N 15 EFC C2 H21 SING N N 16 EFC C2 H22 SING N N 17 EFC C O DOUB N N 18 EFC C OXT SING N N 19 EFC OXT HXT 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 EFC SMILES ACDLabs 10.04 "FCCSSCC(C(=O)O)N" EFC SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSSCCF)C(O)=O" EFC SMILES CACTVS 3.341 "N[CH](CSSCCF)C(O)=O" EFC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CSSC[C@@H](C(=O)O)N)F" EFC SMILES "OpenEye OEToolkits" 1.5.0 "C(CSSCC(C(=O)O)N)F" EFC InChI InChI 1.03 "InChI=1S/C5H10FNO2S2/c6-1-2-10-11-3-4(7)5(8)9/h4H,1-3,7H2,(H,8,9)/t4-/m0/s1" EFC InChIKey InChI 1.03 KQUQTCUPTPNNHF-BYPYZUCNSA-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 EFC "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(2-fluoroethyl)disulfanyl]-L-alanine" EFC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-fluoroethyldisulfanyl)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 EFC "Create component" 1999-07-08 RCSB EFC "Modify descriptor" 2011-06-04 RCSB #