data_823 # _chem_comp.id 823 _chem_comp.name "N,N-bis(3-sulfanylpropyl)-L-asparagine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H20 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ASN _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 280.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 823 _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 4OS7 _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 823 C C C 0 1 N N N Y N Y -0.209 -16.449 -14.848 3.521 -2.286 0.165 C 823 1 823 N N N 0 1 N N N Y Y N 1.545 -17.859 -13.843 1.343 -3.364 0.161 N 823 2 823 CA CA C 0 1 N N S Y N N 0.189 -17.850 -14.353 2.106 -2.218 -0.351 CA 823 3 823 CB CB C 0 1 N N N N N N -0.803 -18.520 -13.399 1.453 -0.918 0.123 CB 823 4 823 CG CG C 0 1 N N N N N N -1.028 -17.762 -12.102 0.083 -0.791 -0.492 CG 823 5 823 OD2 OD2 O 0 1 N N N N N N -1.362 -16.625 -12.288 -0.330 -1.656 -1.236 OD2 823 6 823 ND ND N 0 1 N N N N N N -0.899 -18.275 -10.813 -0.683 0.282 -0.216 ND 823 7 823 O O O 0 1 N N N Y N Y 0.249 -15.416 -14.338 3.777 -2.951 1.140 O 823 8 823 CE CE C 0 1 N N N N N N -0.530 -19.676 -10.544 -2.015 0.405 -0.814 CE 823 9 823 CE2 CE2 C 0 1 N N N N N N -1.163 -17.493 -9.599 -0.184 1.326 0.683 CE2 823 10 823 CZ2 CZ2 C 0 1 N N N N N N -2.634 -17.073 -9.506 0.560 2.387 -0.131 CZ2 823 11 823 CH2 CH2 C 0 1 N N N N N N -2.879 -16.200 -8.284 1.081 3.477 0.808 CH2 823 12 823 ST2 ST2 S 0 1 N N N N N N -2.138 -14.532 -8.325 1.963 4.735 -0.157 ST2 823 13 823 CZ CZ C 0 1 N N N N N N 0.797 -19.934 -9.816 -3.049 -0.249 0.105 CZ 823 14 823 CH CH C 0 1 N N N N N N 0.785 -21.343 -9.242 -4.440 -0.120 -0.520 CH 823 15 823 ST ST S 0 1 N N N N N N 0.669 -22.704 -10.464 -5.666 -0.896 0.569 ST 823 16 823 H2 H2 H 0 1 N Y N Y Y N 1.777 -18.779 -13.529 1.717 -4.233 -0.191 H2 823 17 823 H H3 H 0 1 N N N Y Y N 2.176 -17.586 -14.569 1.321 -3.362 1.170 H3 823 18 823 HA H5 H 0 1 N N N Y N N 0.197 -18.482 -15.253 2.115 -2.244 -1.440 H5 823 19 823 H6 H6 H 0 1 N N N N N N -1.769 -18.614 -13.916 1.364 -0.931 1.209 H6 823 20 823 H7 H7 H 0 1 N N N N N N -0.421 -19.521 -13.152 2.068 -0.071 -0.181 H7 823 21 823 H8 H8 H 0 1 N N N N N N -1.332 -20.116 -9.933 -2.259 1.460 -0.943 H8 823 22 823 H9 H9 H 0 1 N N N N N N -0.480 -20.195 -11.513 -2.025 -0.091 -1.784 H9 823 23 823 H10 H10 H 0 1 N N N N N N -0.910 -18.103 -8.719 -1.023 1.789 1.203 H10 823 24 823 H11 H11 H 0 1 N N N N N N -0.534 -16.590 -9.612 0.495 0.884 1.411 H11 823 25 823 H12 H12 H 0 1 N N N N N N -2.904 -16.509 -10.411 1.398 1.924 -0.651 H12 823 26 823 H13 H13 H 0 1 N N N N N N -3.261 -17.974 -9.435 -0.120 2.829 -0.859 H13 823 27 823 H14 H14 H 0 1 N N N N N N -3.966 -16.082 -8.168 0.242 3.940 1.327 H14 823 28 823 H15 H15 H 0 1 N N N N N N -2.472 -16.727 -7.408 1.761 3.035 1.536 H15 823 29 823 H16 H16 H 0 1 N Y N N N N -2.510 -14.043 -7.179 2.358 5.614 0.781 H16 823 30 823 H17 H17 H 0 1 N N N N N N 1.632 -19.832 -10.525 -2.805 -1.303 0.234 H17 823 31 823 H18 H18 H 0 1 N N N N N N 0.918 -19.205 -9.001 -3.039 0.248 1.075 H18 823 32 823 H19 H19 H 0 1 N N N N N N -0.078 -21.424 -8.565 -4.684 0.934 -0.649 H19 823 33 823 H20 H20 H 0 1 N N N N N N 1.714 -21.482 -8.670 -4.450 -0.617 -1.490 H20 823 34 823 H21 H21 H 0 1 N Y N N N N 0.680 -23.755 -9.699 -6.820 -0.711 -0.094 H21 823 35 823 OXT OXT O 0 1 N Y N Y N Y ? ? ? 4.497 -1.612 -0.463 OXT 823 36 823 HXT H1 H 0 1 N Y N Y N Y ? ? ? 5.389 -1.686 -0.095 H1 823 37 # 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 823 C CA SING N N 1 823 C O DOUB N N 2 823 CA N SING N N 3 823 CA CB SING N N 4 823 CB CG SING N N 5 823 OD2 CG DOUB N N 6 823 CG ND SING N N 7 823 ND CE SING N N 8 823 ND CE2 SING N N 9 823 CE CZ SING N N 10 823 ST CH SING N N 11 823 CZ CH SING N N 12 823 CE2 CZ2 SING N N 13 823 CZ2 CH2 SING N N 14 823 ST2 CH2 SING N N 15 823 N H2 SING N N 16 823 N H SING N N 17 823 CA HA SING N N 18 823 CB H6 SING N N 19 823 CB H7 SING N N 20 823 CE H8 SING N N 21 823 CE H9 SING N N 22 823 CE2 H10 SING N N 23 823 CE2 H11 SING N N 24 823 CZ2 H12 SING N N 25 823 CZ2 H13 SING N N 26 823 CH2 H14 SING N N 27 823 CH2 H15 SING N N 28 823 ST2 H16 SING N N 29 823 CZ H17 SING N N 30 823 CZ H18 SING N N 31 823 CH H19 SING N N 32 823 CH H20 SING N N 33 823 ST H21 SING N N 34 823 C OXT SING N N 35 823 OXT HXT SING N N 36 # 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 823 SMILES ACDLabs 12.01 "O=C(O)C(N)CC(=O)N(CCCS)CCCS" 823 InChI InChI 1.03 "InChI=1S/C10H20N2O3S2/c11-8(10(14)15)7-9(13)12(3-1-5-16)4-2-6-17/h8,16-17H,1-7,11H2,(H,14,15)/t8-/m0/s1" 823 InChIKey InChI 1.03 OOYMTWWRMCVFLL-QMMMGPOBSA-N 823 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC(=O)N(CCCS)CCCS)C(O)=O" 823 SMILES CACTVS 3.385 "N[CH](CC(=O)N(CCCS)CCCS)C(O)=O" 823 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CN(CCCS)C(=O)C[C@@H](C(=O)O)N)CS" 823 SMILES "OpenEye OEToolkits" 1.7.6 "C(CN(CCCS)C(=O)CC(C(=O)O)N)CS" # 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 823 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-bis(3-sulfanylpropyl)-L-asparagine" 823 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-4-[bis(3-sulfanylpropyl)amino]-4-oxidanylidene-butanoic 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 823 "Create component" 2014-02-19 RCSB 823 "Initial release" 2014-09-24 RCSB 823 "Modify backbone" 2023-11-03 PDBE #