data_CME # _chem_comp.id CME _chem_comp.name "S,S-(2-HYDROXYETHYL)THIOCYSTEINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O3 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 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 197.276 _chem_comp.one_letter_code C _chem_comp.three_letter_code CME _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 1A2T _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 CME N N N 0 1 N N N Y Y N 12.745 20.633 16.161 1.971 -0.433 -2.743 N CME 1 CME CA CA C 0 1 N N R Y N N 13.954 21.227 15.576 0.756 -0.389 -1.917 CA CME 2 CME CB CB C 0 1 N N N N N N 13.574 22.221 14.477 0.972 0.568 -0.744 CB CME 3 CME SG SG S 0 1 N N N N N N 12.498 23.604 15.025 -0.538 0.649 0.255 SG CME 4 CME SD SD S 0 1 N N N N N N 11.608 24.197 13.291 -0.423 -1.155 1.221 SD CME 5 CME CE CE C 0 1 N N N N N N 10.047 23.245 13.216 0.512 -0.664 2.695 CE CME 6 CME CZ CZ C 0 1 N N N N N N 10.187 21.756 13.485 -0.268 0.403 3.463 CZ CME 7 CME OH OH O 0 1 N N N N N N 11.163 21.073 12.700 0.468 0.790 4.625 OH CME 8 CME C C C 0 1 N N N Y N Y 14.755 21.991 16.621 -0.401 0.091 -2.753 C CME 9 CME O O O 0 1 N N N Y N Y 14.227 22.357 17.675 -0.208 0.851 -3.672 O CME 10 CME OXT OXT O 0 1 N Y N Y N Y 16.026 22.236 16.327 -1.647 -0.324 -2.476 OXT CME 11 CME H 1HN H 0 1 N N N Y Y N 12.359 21.073 16.951 2.718 -0.749 -2.143 H CME 12 CME H2 2HN H 0 1 N Y N Y Y N 12.147 20.207 15.452 2.185 0.519 -2.995 H2 CME 13 CME HA HA H 0 1 N N N Y N N 14.565 20.389 15.165 0.540 -1.387 -1.536 HA CME 14 CME HB2 1HB H 0 1 N N N N N N 14.490 22.618 13.982 1.796 0.209 -0.128 HB2 CME 15 CME HB3 2HB H 0 1 N N N N N N 13.106 21.685 13.617 1.209 1.562 -1.125 HB3 CME 16 CME HE2 1HE H 0 1 N N N N N N 9.291 23.690 13.904 0.665 -1.533 3.335 HE2 CME 17 CME HE3 2HE H 0 1 N N N N N N 9.541 23.412 12.236 1.479 -0.260 2.394 HE3 CME 18 CME HZ2 1HZ H 0 1 N N N N N N 10.382 21.582 14.569 -0.421 1.272 2.824 HZ2 CME 19 CME HZ3 2HZ H 0 1 N N N N N N 9.196 21.255 13.378 -1.235 -0.000 3.765 HZ3 CME 20 CME HH HO H 0 1 N N N N N N 11.250 20.142 12.868 -0.057 1.462 5.079 HH CME 21 CME HXT HXT H 0 1 N Y N Y N Y 16.525 22.712 16.979 -2.390 -0.015 -3.012 HXT CME 22 # 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 CME N CA SING N N 1 CME N H SING N N 2 CME N H2 SING N N 3 CME CA CB SING N N 4 CME CA C SING N N 5 CME CA HA SING N N 6 CME CB SG SING N N 7 CME CB HB2 SING N N 8 CME CB HB3 SING N N 9 CME SG SD SING N N 10 CME SD CE SING N N 11 CME CE CZ SING N N 12 CME CE HE2 SING N N 13 CME CE HE3 SING N N 14 CME CZ OH SING N N 15 CME CZ HZ2 SING N N 16 CME CZ HZ3 SING N N 17 CME OH HH SING N N 18 CME C O DOUB N N 19 CME C OXT SING N N 20 CME OXT HXT SING N N 21 # 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 CME SMILES ACDLabs 10.04 "O=C(O)C(N)CSSCCO" CME SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSSCCO)C(O)=O" CME SMILES CACTVS 3.341 "N[CH](CSSCCO)C(O)=O" CME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CSSC[C@@H](C(=O)O)N)O" CME SMILES "OpenEye OEToolkits" 1.5.0 "C(CSSCC(C(=O)O)N)O" CME InChI InChI 1.03 "InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1" CME InChIKey InChI 1.03 YPUBRSXDQSFQBA-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 CME "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(2-hydroxyethyl)disulfanyl]-L-alanine" CME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-hydroxyethyldisulfanyl)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 CME "Create component" 1999-07-08 RCSB CME "Modify descriptor" 2011-06-04 RCSB CME "Modify backbone" 2023-11-03 PDBE #