data_6WK # _chem_comp.id 6WK _chem_comp.name "(2~{R})-2-azanyl-3-[[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl]disulfanyl]propanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O4 S3" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-11 _chem_comp.pdbx_modified_date 2018-11-10 _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 273.393 _chem_comp.one_letter_code C _chem_comp.three_letter_code 6WK _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 5LHB _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 6WK N N1 N 0 1 N N N 13.994 15.167 -4.831 -3.281 1.009 0.777 N 6WK 1 6WK CA C1 C 0 1 N N R 13.139 14.248 -5.601 -3.663 0.056 -0.273 CA 6WK 2 6WK CB C2 C 0 1 N N N 13.939 13.076 -6.201 -2.415 -0.671 -0.780 CB 6WK 3 6WK SG S1 S 0 1 N N N 12.884 11.822 -7.006 -1.245 0.539 -1.458 SG 6WK 4 6WK C C3 C 0 1 N N N 12.019 13.772 -4.673 -4.635 -0.949 0.290 C 6WK 5 6WK O O1 O 0 1 N N N 10.863 13.838 -5.035 -4.705 -1.118 1.484 O 6WK 6 6WK S3 S2 S 0 1 N N N 16.449 17.931 -8.207 5.494 -1.510 -0.186 S3 6WK 7 6WK C1 C4 C 0 1 N N N 15.630 16.317 -8.343 4.262 -0.247 -0.607 C1 6WK 8 6WK C2 C5 C 0 1 N N S 14.118 16.210 -8.242 3.029 -0.421 0.283 C2 6WK 9 6WK O4 O2 O 0 1 N N N 13.492 17.497 -8.359 3.384 -0.165 1.644 O4 6WK 10 6WK C3 C6 C 0 1 N N S 13.494 15.209 -9.224 1.942 0.563 -0.154 C3 6WK 11 6WK O3 O3 O 0 1 N N N 13.100 15.867 -10.429 2.469 1.891 -0.144 O3 6WK 12 6WK C4 C7 C 0 1 N N N 12.317 14.429 -8.661 0.758 0.476 0.812 C4 6WK 13 6WK SD S3 S 0 1 N N N 12.474 12.624 -8.848 -0.590 1.532 0.212 SD 6WK 14 6WK H1 H1 H 0 1 N N N 13.437 15.910 -4.461 -4.078 1.547 1.084 H1 6WK 15 6WK H2 H2 H 0 1 N N N 14.427 14.669 -4.080 -2.844 0.536 1.554 H2 6WK 16 6WK H4 H4 H 0 1 N N N 12.680 14.804 -6.431 -4.132 0.592 -1.098 H4 6WK 17 6WK H5 H5 H 0 1 N N N 14.506 12.590 -5.393 -1.946 -1.207 0.045 H5 6WK 18 6WK H6 H6 H 0 1 N N N 14.638 13.477 -6.949 -2.698 -1.378 -1.559 H6 6WK 19 6WK H8 H8 H 0 1 N N N 17.702 17.611 -8.341 6.505 -1.239 -1.032 H8 6WK 20 6WK H9 H9 H 0 1 N N N 16.045 15.684 -7.544 4.688 0.744 -0.447 H9 6WK 21 6WK H10 H10 H 0 1 N N N 15.911 15.902 -9.322 3.973 -0.354 -1.652 H10 6WK 22 6WK H11 H11 H 0 1 N N N 13.900 15.829 -7.234 2.655 -1.441 0.191 H11 6WK 23 6WK H12 H12 H 0 1 N N N 13.892 18.101 -7.744 3.725 0.726 1.800 H12 6WK 24 6WK H13 H13 H 0 1 N N N 14.276 14.477 -9.473 1.608 0.312 -1.161 H13 6WK 25 6WK H14 H14 H 0 1 N N N 13.836 16.354 -10.780 2.785 2.182 0.722 H14 6WK 26 6WK H15 H15 H 0 1 N N N 12.229 14.660 -7.589 0.412 -0.556 0.871 H15 6WK 27 6WK H16 H16 H 0 1 N N N 11.405 14.754 -9.183 1.070 0.812 1.800 H16 6WK 28 6WK OXT OXT O 0 1 N Y N ? ? ? -5.423 -1.656 -0.535 O1 6WK 29 6WK HXT HXT H 0 1 N Y N ? ? ? -6.030 -2.288 -0.128 H3 6WK 30 # 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 6WK O3 C3 SING N N 1 6WK C3 C4 SING N N 2 6WK C3 C2 SING N N 3 6WK SD C4 SING N N 4 6WK SD SG SING N N 5 6WK O4 C2 SING N N 6 6WK C1 C2 SING N N 7 6WK C1 S3 SING N N 8 6WK SG CB SING N N 9 6WK CB CA SING N N 10 6WK CA N SING N N 11 6WK CA C SING N N 12 6WK O C DOUB N N 13 6WK N H1 SING N N 14 6WK N H2 SING N N 15 6WK CA H4 SING N N 16 6WK CB H5 SING N N 17 6WK CB H6 SING N N 18 6WK S3 H8 SING N N 19 6WK C1 H9 SING N N 20 6WK C1 H10 SING N N 21 6WK C2 H11 SING N N 22 6WK O4 H12 SING N N 23 6WK C3 H13 SING N N 24 6WK O3 H14 SING N N 25 6WK C4 H15 SING N N 26 6WK C4 H16 SING N N 27 6WK C OXT SING N N 28 6WK OXT HXT SING N N 29 # 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 6WK InChI InChI 1.03 "InChI=1S/C7H15NO4S3/c8-4(7(11)12)2-14-15-3-6(10)5(9)1-13/h4-6,9-10,13H,1-3,8H2,(H,11,12)/t4-,5+,6+/m0/s1" 6WK InChIKey InChI 1.03 CWMXJTTVAJOZEM-KVQBGUIXSA-N 6WK SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CSSC[C@@H](O)[C@H](O)CS)C(O)=O" 6WK SMILES CACTVS 3.385 "N[CH](CSSC[CH](O)[CH](O)CS)C(O)=O" 6WK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C([C@H]([C@@H](CSSC[C@@H](C(=O)O)N)O)O)S" 6WK SMILES "OpenEye OEToolkits" 2.0.5 "C(C(C(CSSCC(C(=O)O)N)O)O)S" # 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 6WK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{R})-2-azanyl-3-[[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl]disulfanyl]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 6WK "Create component" 2016-07-11 EBI 6WK "Other modification" 2016-07-26 EBI 6WK "Initial release" 2016-10-12 RCSB 6WK "Other modification" 2018-11-10 EBI #