data_F7S # _chem_comp.id F7S _chem_comp.name "(4S)-5-hydroxy-N-methyl-L-leucine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-09 _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 161.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F7S _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 6CN8 _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 F7S C1 C1 C 0 1 N N N N N N -8.502 21.180 -22.736 -1.592 -2.420 0.322 C1 F7S 1 F7S N N N 0 1 N N N Y Y N -9.620 21.863 -23.396 -0.921 -1.413 -0.510 N F7S 2 F7S CA CA C 0 1 N N S Y N N -10.575 22.576 -22.656 -0.854 -0.119 0.182 CA F7S 3 F7S C C C 0 1 N N N Y N Y -12.015 22.236 -22.942 -2.122 0.654 -0.073 C F7S 4 F7S O O O 0 1 N N N Y N Y -12.294 21.116 -23.336 -2.766 0.444 -1.074 O F7S 5 F7S CB CB C 0 1 N N N N N N -10.221 24.088 -22.529 0.343 0.678 -0.341 CB F7S 6 F7S CG CG C 0 1 N N S N N N -11.339 24.629 -21.668 1.639 -0.046 0.028 CG F7S 7 F7S CD CD C 0 1 N N N N N N -12.713 24.546 -22.255 2.828 0.683 -0.601 CD F7S 8 F7S OD OD O 0 1 N N N N N N -12.530 25.470 -23.330 4.025 -0.056 -0.354 OD F7S 9 F7S CE CE C 0 1 N N N N N N -11.318 24.473 -20.176 1.798 -0.062 1.550 CE F7S 10 F7S OXT O1 O 0 1 N Y N Y N Y -12.914 23.190 -22.961 -2.537 1.575 0.812 O1 F7S 11 F7S H1 H1 H 0 1 N N N N N N -7.876 20.685 -23.493 -0.997 -2.609 1.215 H1 F7S 12 F7S H4 H2 H 0 1 N N N N N N -7.898 21.915 -22.184 -2.577 -2.054 0.612 H2 F7S 13 F7S H3 H3 H 0 1 N N N N N N -8.894 20.427 -22.036 -1.701 -3.345 -0.245 H3 F7S 14 F7S H H4 H 0 1 N Y N Y Y N -9.215 22.514 -24.038 -0.001 -1.724 -0.784 H4 F7S 15 F7S HA H6 H 0 1 N N N Y N N -10.437 22.212 -21.627 -0.739 -0.285 1.253 H6 F7S 16 F7S H7 H7 H 0 1 N N N N N N -9.245 24.226 -22.041 0.273 0.768 -1.425 H7 F7S 17 F7S H8 H8 H 0 1 N N N N N N -10.210 24.576 -23.515 0.342 1.672 0.107 H8 F7S 18 F7S H9 H9 H 0 1 N N N N N N -11.150 25.709 -21.757 1.602 -1.069 -0.345 H9 F7S 19 F7S H10 H10 H 0 1 N N N N N N -13.488 24.878 -21.548 2.671 0.773 -1.676 H10 F7S 20 F7S H11 H11 H 0 1 N Y N N N N -12.952 23.534 -22.613 2.918 1.677 -0.163 H11 F7S 21 F7S H12 H12 H 0 1 N N N N N N -13.336 25.542 -23.827 4.821 0.348 -0.726 H12 F7S 22 F7S H13 H13 H 0 1 N N N N N N -12.219 24.935 -19.746 0.951 -0.582 1.998 H13 F7S 23 F7S H14 H14 H 0 1 N N N N N N -11.296 23.404 -19.920 2.722 -0.578 1.813 H14 F7S 24 F7S H15 H15 H 0 1 N N N N N N -10.423 24.966 -19.768 1.835 0.961 1.922 H15 F7S 25 F7S HXT H16 H 0 1 N Y N Y N Y -13.730 22.850 -23.309 -3.356 2.045 0.605 H16 F7S 26 # 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 F7S N C1 SING N N 1 F7S N CA SING N N 2 F7S O C DOUB N N 3 F7S OD CD SING N N 4 F7S C CA SING N N 5 F7S CA CB SING N N 6 F7S CB CG SING N N 7 F7S CD CG SING N N 8 F7S CG CE SING N N 9 F7S C OXT SING N N 10 F7S C1 H1 SING N N 11 F7S C1 H4 SING N N 12 F7S C1 H3 SING N N 13 F7S N H SING N N 14 F7S CA HA SING N N 15 F7S CB H7 SING N N 16 F7S CB H8 SING N N 17 F7S CG H9 SING N N 18 F7S CD H10 SING N N 19 F7S CD H11 SING N N 20 F7S OD H12 SING N N 21 F7S CE H13 SING N N 22 F7S CE H14 SING N N 23 F7S CE H15 SING N N 24 F7S OXT HXT SING N N 25 # 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 F7S SMILES ACDLabs 12.01 "CNC(CC(C)CO)C(O)=O" F7S InChI InChI 1.03 "InChI=1S/C7H15NO3/c1-5(4-9)3-6(8-2)7(10)11/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m0/s1" F7S InChIKey InChI 1.03 CVXBLRFZEQMDMI-WDSKDSINSA-N F7S SMILES_CANONICAL CACTVS 3.385 "CN[C@@H](C[C@H](C)CO)C(O)=O" F7S SMILES CACTVS 3.385 "CN[CH](C[CH](C)CO)C(O)=O" F7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C[C@@H](C(=O)O)NC)CO" F7S SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC(C(=O)O)NC)CO" # 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 F7S "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-5-hydroxy-N-methyl-L-leucine" F7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},4~{S})-4-methyl-2-(methylamino)-5-oxidanyl-pentanoic 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 F7S "Create component" 2018-03-09 RCSB F7S "Initial release" 2019-06-05 RCSB F7S "Modify backbone" 2023-11-03 PDBE #