data_81R # _chem_comp.id 81R _chem_comp.name "(4R)-4,5-disulfanyl-L-norvaline" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-19 _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 181.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 81R _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 4OS4 _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 81R N N N 0 1 N N N Y Y N 24.793 17.838 -14.018 -2.884 -1.350 -0.726 N 81R 1 81R CA CA C 0 1 N N S Y N N 26.230 17.606 -14.051 -1.777 -0.661 -0.051 CA 81R 2 81R CB CB C 0 1 N N N N N N 26.726 17.241 -12.713 -0.547 -0.656 -0.961 CB 81R 3 81R CG CG C 0 1 N N R N N N 26.793 18.324 -11.690 0.646 -0.071 -0.204 CG 81R 4 81R CD1 CD1 C 0 1 N N N N N N 27.787 17.909 -10.571 1.839 0.060 -1.153 CD1 81R 5 81R SE SE S 0 1 N N N N N N 27.508 16.414 -9.813 3.254 0.753 -0.255 SE 81R 6 81R SD2 SD2 S 0 1 N N N N N N 25.243 18.709 -11.106 1.086 -1.168 1.172 SD2 81R 7 81R C C C 0 1 N N N Y N Y 26.376 16.470 -14.903 -2.181 0.759 0.255 C 81R 8 81R O O O 0 1 N N N Y N Y 25.662 15.472 -14.753 -3.094 1.270 -0.349 O 81R 9 81R H H1 H 0 1 N N N Y Y N 24.596 18.627 -13.436 -3.175 -0.846 -1.550 H1 81R 10 81R H2 H2 H 0 1 N Y N Y Y N 24.463 18.017 -14.945 -2.632 -2.301 -0.954 H2 81R 11 81R HA H4 H 0 1 N N N Y N N 26.766 18.482 -14.445 -1.539 -1.179 0.878 H4 81R 12 81R H5 H5 H 0 1 N N N N N N 26.066 16.454 -12.319 -0.318 -1.677 -1.268 H5 81R 13 81R H6 H6 H 0 1 N N N N N N 27.742 16.839 -12.836 -0.751 -0.049 -1.843 H6 81R 14 81R H7 H7 H 0 1 N N N N N N 27.180 19.237 -12.166 0.383 0.912 0.186 H7 81R 15 81R H8 H8 H 0 1 N N N N N N 28.793 17.874 -11.016 2.102 -0.924 -1.543 H8 81R 16 81R H9 H9 H 0 1 N N N N N N 27.757 18.687 -9.794 1.575 0.719 -1.980 H9 81R 17 81R H10 H10 H 0 1 N Y N N N N 28.481 16.361 -8.953 4.212 0.811 -1.198 H10 81R 18 81R H11 H11 H 0 1 N Y N N N N 25.504 19.649 -10.247 1.383 -2.325 0.553 H11 81R 19 81R OXT OXT O 0 1 N Y N Y N Y ? ? ? -1.526 1.454 1.198 OXT 81R 20 81R HXT H3 H 0 1 N Y N Y N Y ? ? ? -1.821 2.361 1.359 H3 81R 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 81R C O DOUB N N 1 81R C CA SING N N 2 81R CA N SING N N 3 81R CA CB SING N N 4 81R CB CG SING N N 5 81R CG SD2 SING N N 6 81R CG CD1 SING N N 7 81R CD1 SE SING N N 8 81R N H SING N N 9 81R N H2 SING N N 10 81R CA HA SING N N 11 81R CB H5 SING N N 12 81R CB H6 SING N N 13 81R CG H7 SING N N 14 81R CD1 H8 SING N N 15 81R CD1 H9 SING N N 16 81R SE H10 SING N N 17 81R SD2 H11 SING N N 18 81R C OXT SING N N 19 81R 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 81R SMILES ACDLabs 12.01 "O=C(O)C(N)CC(S)CS" 81R InChI InChI 1.03 "InChI=1S/C5H11NO2S2/c6-4(5(7)8)1-3(10)2-9/h3-4,9-10H,1-2,6H2,(H,7,8)/t3-,4+/m1/s1" 81R InChIKey InChI 1.03 JVFQVJUNUZLFFO-DMTCNVIQSA-N 81R SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C[C@@H](S)CS)C(O)=O" 81R SMILES CACTVS 3.385 "N[CH](C[CH](S)CS)C(O)=O" 81R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H](CS)S)[C@@H](C(=O)O)N" 81R SMILES "OpenEye OEToolkits" 1.7.6 "C(C(CS)S)C(C(=O)O)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 81R "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4,5-disulfanyl-L-norvaline" 81R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4R)-2-azanyl-4,5-bis(sulfanyl)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 81R "Create component" 2014-02-19 RCSB 81R "Modify internal type" 2014-02-19 RCSB 81R "Initial release" 2014-09-24 RCSB 81R "Modify backbone" 2023-11-03 PDBE #