data_SIC # _chem_comp.id SIC _chem_comp.name "(2R)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H10 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id "ASP, CYS" _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-24 _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 218.230 _chem_comp.one_letter_code DC _chem_comp.three_letter_code SIC _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 3DIP _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 SIC N N N 0 1 N N N Y Y N -32.957 2.472 -82.854 3.563 0.641 -0.577 N SIC 1 SIC CA C3 C 0 1 N N S Y N N -34.368 2.187 -83.071 2.612 -0.311 0.010 C3 SIC 2 SIC C2 C2 C 0 1 N N N Y N N -34.596 0.816 -83.636 1.340 -0.367 -0.808 C2 SIC 3 SIC O2 O2 O 0 1 N N N N N N -34.123 -0.181 -83.122 1.266 -0.710 -1.968 O2 SIC 4 SIC C4 C4 C 0 1 N N N N N N -34.965 3.102 -84.142 2.136 0.179 1.393 C4 SIC 5 SIC C5 C5 C 0 1 N N N N N N -35.645 2.123 -85.068 0.644 0.352 1.213 C5 SIC 6 SIC O5 O5 O 0 1 N N N N N N -36.349 2.485 -85.994 -0.128 0.729 2.069 O5 SIC 7 SIC N1 N1 N 0 1 N N N Y N N -35.403 0.865 -84.706 0.310 0.021 -0.046 N1 SIC 8 SIC C3 CA C 0 1 N N R Y N N -36.029 -0.292 -85.366 -1.067 0.080 -0.543 CA SIC 9 SIC CB CB C 0 1 N N N N N N -34.939 -1.037 -86.134 -1.950 -0.853 0.289 CB SIC 10 SIC SG SG S 0 1 N N N N N N -34.752 -0.312 -87.793 -1.330 -2.552 0.153 SG SIC 11 SIC C C C 0 1 N N N Y N Y -36.818 -1.198 -84.430 -1.582 1.492 -0.430 C SIC 12 SIC O O O 0 1 N N N Y N Y -36.478 -2.359 -84.232 -0.872 2.360 0.019 O SIC 13 SIC H HN H 0 1 N N N Y Y N -32.490 2.537 -83.736 3.852 0.344 -1.497 HN SIC 14 SIC H2 HNA H 0 1 N Y N Y Y N -32.864 3.338 -82.363 3.173 1.572 -0.604 HNA SIC 15 SIC HA H3 H 0 1 N N N Y N N -34.825 2.315 -82.079 3.062 -1.301 0.089 H3 SIC 16 SIC H4 H4 H 0 1 N N N N N N -35.677 3.823 -83.714 2.346 -0.567 2.158 H4 SIC 17 SIC H4A H4A H 0 1 N N N N N N -34.215 3.729 -84.646 2.607 1.129 1.645 H4A SIC 18 SIC H3 HA H 0 1 N N N Y N N -36.799 0.076 -86.061 -1.091 -0.233 -1.587 HA SIC 19 SIC HB HB H 0 1 N N N N N N -33.987 -0.954 -85.590 -1.926 -0.540 1.333 HB SIC 20 SIC HBA HBA H 0 1 N N N N N N -35.220 -2.096 -86.229 -2.974 -0.809 -0.080 HBA SIC 21 SIC HSG HSG H 0 1 N N N N N N -34.707 0.984 -87.698 -2.187 -3.249 0.921 HSG SIC 22 SIC OXT OXT O 0 1 N Y N Y N Y -37.978 -0.685 -83.769 -2.830 1.785 -0.828 OXT SIC 23 SIC HXT HXT H 0 1 N Y N Y N Y -38.359 -1.364 -83.224 -3.115 2.704 -0.737 HXT SIC 24 # 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 SIC N H SING N N 1 SIC N H2 SING N N 2 SIC CA N SING N N 3 SIC CA HA SING N N 4 SIC C2 CA SING N N 5 SIC C2 O2 DOUB N N 6 SIC C4 CA SING N N 7 SIC C4 H4 SING N N 8 SIC C4 H4A SING N N 9 SIC C5 C4 SING N N 10 SIC C5 N1 SING N N 11 SIC O5 C5 DOUB N N 12 SIC N1 C2 SING N N 13 SIC C3 N1 SING N N 14 SIC C3 C SING N N 15 SIC C3 H3 SING N N 16 SIC CB C3 SING N N 17 SIC CB HB SING N N 18 SIC CB HBA SING N N 19 SIC SG CB SING N N 20 SIC SG HSG SING N N 21 SIC C O DOUB N N 22 SIC C OXT SING N N 23 SIC 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 SIC SMILES ACDLabs 10.04 "O=C1N(C(=O)CC1N)C(C(=O)O)CS" SIC SMILES_CANONICAL CACTVS 3.341 "N[C@H]1CC(=O)N([C@@H](CS)C(O)=O)C1=O" SIC SMILES CACTVS 3.341 "N[CH]1CC(=O)N([CH](CS)C(O)=O)C1=O" SIC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H](C(=O)N(C1=O)[C@@H](CS)C(=O)O)N" SIC SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(=O)N(C1=O)C(CS)C(=O)O)N" SIC InChI InChI 1.03 "InChI=1S/C7H10N2O4S/c8-3-1-5(10)9(6(3)11)4(2-14)7(12)13/h3-4,14H,1-2,8H2,(H,12,13)/t3-,4-/m0/s1" SIC InChIKey InChI 1.03 SZTCYLPUUUGCPP-IMJSIDKUSA-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 SIC "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-sulfanylpropanoic acid" SIC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(3S)-3-amino-2,5-dioxo-pyrrolidin-1-yl]-3-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 SIC "Create component" 2008-06-24 RCSB SIC "Modify descriptor" 2011-06-04 RCSB SIC "Modify backbone" 2023-11-03 PDBE #