data_81S # _chem_comp.id 81S _chem_comp.name "(4S)-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 81S _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 4OS1 _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 81S N N N 0 1 N N N Y Y N 31.181 19.870 -8.541 -1.528 -1.033 1.518 N 81S 1 81S CA CA C 0 1 N N S Y N N 30.593 18.522 -8.608 -1.547 -0.018 0.455 CA 81S 2 81S CB CB C 0 1 N N N N N N 29.163 18.575 -8.888 -0.465 -0.340 -0.577 CB 81S 3 81S CG CG C 0 1 N N S N N N 28.425 17.295 -8.987 0.914 -0.218 0.075 CG 81S 4 81S CD1 CD1 C 0 1 N N N N N N 28.361 16.614 -7.606 1.989 -0.660 -0.920 CD1 81S 5 81S SE SE S 0 1 N N N N N N 27.881 15.005 -7.577 3.624 -0.515 -0.148 SE 81S 6 81S SD2 SD2 S 0 1 N N N N N N 26.906 17.568 -9.689 1.206 1.507 0.553 SD2 81S 7 81S C C C 0 1 N N N Y N Y 31.221 17.999 -9.701 -2.897 -0.019 -0.215 C 81S 8 81S O O O 0 1 N N N Y N Y 31.411 18.668 -10.720 -3.619 -0.982 -0.119 O 81S 9 81S H H1 H 0 1 N N N Y Y N 30.793 20.365 -7.764 -1.703 -1.953 1.142 H1 81S 10 81S H2 H2 H 0 1 N Y N Y Y N 32.172 19.796 -8.428 -0.656 -1.009 2.025 H2 81S 11 81S HA H4 H 0 1 N N N Y N N 30.798 17.956 -7.688 -1.356 0.964 0.887 H4 81S 12 81S H5 H5 H 0 1 N N N N N N 29.037 19.100 -9.846 -0.604 -1.357 -0.945 H5 81S 13 81S H6 H6 H 0 1 N N N N N N 28.694 19.161 -8.084 -0.537 0.360 -1.409 H6 81S 14 81S H7 H7 H 0 1 N N N N N N 28.967 16.626 -9.672 0.955 -0.853 0.960 H7 81S 15 81S H8 H8 H 0 1 N N N N N N 29.365 16.670 -7.161 1.814 -1.697 -1.208 H8 81S 16 81S H9 H9 H 0 1 N N N N N N 27.653 17.184 -6.986 1.948 -0.025 -1.806 H9 81S 17 81S H10 H10 H 0 1 N Y N N N N 27.928 14.732 -6.307 4.456 -0.930 -1.120 H10 81S 18 81S H11 H11 H 0 1 N Y N N N N 26.396 16.372 -9.704 1.128 2.163 -0.618 H11 81S 19 81S OXT OXT O 0 1 N Y N Y N Y ? ? ? -3.297 1.052 -0.919 OXT 81S 20 81S HXT H3 H 0 1 N Y N Y N Y ? ? ? -4.170 1.006 -1.331 H3 81S 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 81S O C DOUB N N 1 81S C CA SING N N 2 81S SD2 CG SING N N 3 81S CG CB SING N N 4 81S CG CD1 SING N N 5 81S CB CA SING N N 6 81S CA N SING N N 7 81S CD1 SE SING N N 8 81S N H SING N N 9 81S N H2 SING N N 10 81S CA HA SING N N 11 81S CB H5 SING N N 12 81S CB H6 SING N N 13 81S CG H7 SING N N 14 81S CD1 H8 SING N N 15 81S CD1 H9 SING N N 16 81S SE H10 SING N N 17 81S SD2 H11 SING N N 18 81S C OXT SING N N 19 81S 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 81S SMILES ACDLabs 12.01 "O=C(O)C(N)CC(S)CS" 81S 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-/m0/s1" 81S InChIKey InChI 1.03 JVFQVJUNUZLFFO-IMJSIDKUSA-N 81S SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C[C@H](S)CS)C(O)=O" 81S SMILES CACTVS 3.385 "N[CH](C[CH](S)CS)C(O)=O" 81S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H](CS)S)[C@@H](C(=O)O)N" 81S 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 81S "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4,5-disulfanyl-L-norvaline" 81S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4S)-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 81S "Create component" 2014-02-19 RCSB 81S "Initial release" 2014-09-24 RCSB 81S "Modify backbone" 2023-11-03 PDBE #