data_K5H # _chem_comp.id K5H _chem_comp.name "(2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-propanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 F3 N O4 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-26 _chem_comp.pdbx_modified_date 2019-07-26 _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 249.208 _chem_comp.one_letter_code C _chem_comp.three_letter_code K5H _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6RJ7 _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 K5H N N1 N 0 1 N N N 39.990 13.622 20.298 3.359 1.667 -0.313 N K5H 1 K5H CA C1 C 0 1 N N R 40.874 13.435 21.446 3.292 0.355 0.344 CA K5H 2 K5H C C2 C 0 1 N N N 42.344 13.322 21.067 4.478 -0.477 -0.072 C K5H 3 K5H O O1 O 0 1 N N N 43.122 13.077 21.918 5.087 -0.199 -1.077 O K5H 4 K5H C03 C3 C 0 1 N N N 40.576 12.127 22.193 2.001 -0.356 -0.068 C03 K5H 5 K5H C05 C4 C 0 1 N N N 39.041 10.159 20.546 -0.838 -0.345 -0.131 C05 K5H 6 K5H C06 C5 C 0 1 N N N 38.852 8.637 20.510 -2.140 0.375 0.222 C06 K5H 7 K5H C09 C6 C 0 1 N N N 37.540 8.278 19.792 -3.331 -0.460 -0.254 C09 K5H 8 K5H F10 F1 F 0 1 N N N 37.550 8.616 18.462 -4.522 0.199 0.069 F10 K5H 9 K5H F11 F2 F 0 1 N N N 36.522 8.974 20.359 -3.254 -0.632 -1.640 F11 K5H 10 K5H F12 F3 F 0 1 N N N 37.280 6.951 19.962 -3.304 -1.710 0.374 F12 K5H 11 K5H O07 O2 O 0 1 N N N 38.783 8.174 21.830 -2.218 0.552 1.638 O07 K5H 12 K5H O08 O3 O 0 1 N N N 39.955 8.015 19.896 -2.168 1.652 -0.419 O08 K5H 13 K5H S04 S1 S 0 1 N N N 40.680 10.627 21.160 0.573 0.645 0.433 S04 K5H 14 K5H H1 H1 H 0 1 N N N 39.043 13.689 20.613 4.171 2.183 -0.007 H1 K5H 15 K5H H011 H2 H 0 0 N N N 40.241 14.462 19.817 3.350 1.570 -1.317 H011 K5H 16 K5H H021 H4 H 0 0 N N N 40.752 14.275 22.146 3.303 0.489 1.426 H021 K5H 17 K5H H031 H6 H 0 0 N N N 39.558 12.191 22.605 1.989 -0.490 -1.149 H031 K5H 18 K5H H032 H7 H 0 0 N N N 41.299 12.029 23.016 1.951 -1.329 0.420 H032 K5H 19 K5H H052 H8 H 0 0 N N N 38.917 10.556 19.528 -0.817 -1.319 0.358 H052 K5H 20 K5H H051 H9 H 0 0 N N N 38.277 10.596 21.206 -0.779 -0.479 -1.211 H051 K5H 21 K5H H071 H10 H 0 0 N N N 39.589 8.390 22.284 -2.205 -0.276 2.139 H071 K5H 22 K5H H081 H11 H 0 0 N N N 40.751 8.253 20.358 -2.118 1.609 -1.384 H081 K5H 23 K5H OXT OXT O 0 1 N Y N 42.671 13.501 19.796 4.857 -1.526 0.675 OXT K5H 24 K5H HXT HXT H 0 1 N Y N 43.610 13.401 19.693 5.623 -2.029 0.368 HXT K5H 25 # # 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 K5H F10 C09 SING N N 1 K5H C09 F12 SING N N 2 K5H C09 F11 SING N N 3 K5H C09 C06 SING N N 4 K5H O08 C06 SING N N 5 K5H N CA SING N N 6 K5H C06 C05 SING N N 7 K5H C06 O07 SING N N 8 K5H C05 S04 SING N N 9 K5H C CA SING N N 10 K5H C O DOUB N N 11 K5H S04 C03 SING N N 12 K5H CA C03 SING N N 13 K5H N H1 SING N N 14 K5H N H011 SING N N 15 K5H CA H021 SING N N 16 K5H C03 H031 SING N N 17 K5H C03 H032 SING N N 18 K5H C05 H052 SING N N 19 K5H C05 H051 SING N N 20 K5H O07 H071 SING N N 21 K5H O08 H081 SING N N 22 K5H C OXT SING N N 23 K5H OXT HXT SING N N 24 # # 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 K5H InChI InChI 1.03 "InChI=1S/C6H10F3NO4S/c7-6(8,9)5(13,14)2-15-1-3(10)4(11)12/h3,13-14H,1-2,10H2,(H,11,12)/t3-/m0/s1" K5H InChIKey InChI 1.03 XESGJTIYWUVVAW-VKHMYHEASA-N K5H SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CSCC(O)(O)C(F)(F)F)C(O)=O" K5H SMILES CACTVS 3.385 "N[CH](CSCC(O)(O)C(F)(F)F)C(O)=O" K5H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H](C(=O)O)N)SCC(C(F)(F)F)(O)O" K5H SMILES "OpenEye OEToolkits" 2.0.7 "C(C(C(=O)O)N)SCC(C(F)(F)F)(O)O" # _pdbx_chem_comp_identifier.comp_id K5H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]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 K5H "Create component" 2019-04-26 EBI K5H "Initial release" 2019-07-31 RCSB ##