data_MCS # _chem_comp.id MCS _chem_comp.name "MALONYL CYSTEINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H9 N O5 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-02 _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 207.204 _chem_comp.one_letter_code C _chem_comp.three_letter_code MCS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 MCS O O O 0 1 N N N Y N Y -26.319 -55.767 -66.188 2.436 -0.664 -3.010 O MCS 1 MCS C C C 0 1 N N N Y N Y -25.161 -55.931 -65.802 1.500 -0.794 -2.231 C MCS 2 MCS CA CA C 0 1 N N S Y N N -23.963 -55.497 -66.669 1.665 -1.164 -0.766 CA MCS 3 MCS N N N 0 1 N N N Y Y N -23.833 -56.420 -67.762 3.035 -1.472 -0.440 N MCS 4 MCS CB CB C 0 1 N N N N N N -23.949 -54.026 -67.138 1.076 -0.107 0.172 CB MCS 5 MCS SAI SAI S 0 1 N N N N N N -22.453 -53.738 -68.179 1.832 1.542 -0.014 SAI MCS 6 MCS CAK CAK C 0 1 N N N N N N -22.310 -51.917 -68.429 0.877 2.448 1.159 CAK MCS 7 MCS OAC OAC O 0 1 N N N N N N -21.409 -51.315 -67.853 -0.025 1.950 1.821 OAC MCS 8 MCS CAG CAG C 0 1 N N N N N N -23.263 -51.092 -69.366 1.278 3.902 1.241 CAG MCS 9 MCS CAJ CAJ C 0 1 N N N N N N -22.477 -50.225 -70.427 1.056 4.536 2.588 CAJ MCS 10 MCS OAE OAE O 0 1 N N N N N N -23.035 -49.179 -70.899 1.439 5.837 2.619 OAE MCS 11 MCS OAB OAB O 0 1 N N N N N N -21.328 -50.637 -70.758 0.579 3.950 3.552 OAB MCS 12 MCS OXT OXT O 0 1 N Y N Y N Y -24.862 -56.508 -64.638 0.208 -0.605 -2.593 OXT MCS 13 MCS HA HA H 0 1 N N N Y N N -23.068 -55.535 -66.006 1.117 -2.104 -0.627 HA MCS 14 MCS HXT HOT H 0 1 N Y N Y N Y -23.969 -56.634 -64.340 0.125 -0.356 -3.538 HOT MCS 15 MCS H HN1 H 0 1 N N N Y Y N -24.694 -56.512 -68.302 3.758 -1.236 -1.098 HN1 MCS 16 MCS H2 HN2 H 0 1 N Y N Y Y N -23.040 -56.133 -68.336 3.225 -2.090 0.331 HN2 MCS 17 MCS HBC1 HBC1 H 0 0 N N N N N N -24.017 -53.309 -66.287 1.217 -0.414 1.214 HBC1 MCS 18 MCS HBC2 HBC2 H 0 0 N N N N N N -24.891 -53.739 -67.661 0.000 0.000 0.000 HBC2 MCS 19 MCS HAG1 HAG1 H 0 0 N N N N N N -23.959 -50.458 -68.769 0.691 4.466 0.507 HAG1 MCS 20 MCS HAG2 HAG2 H 0 0 N N N N N N -24.006 -51.757 -69.865 2.337 4.021 0.985 HAG2 MCS 21 MCS HAE HAE H 0 1 N N N N N N -22.562 -48.658 -71.537 1.306 6.287 3.481 HAE MCS 22 # 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 MCS O C DOUB N N 1 MCS C CA SING N N 2 MCS C OXT SING N N 3 MCS CA N SING N N 4 MCS CA CB SING N N 5 MCS CA HA SING N N 6 MCS N H SING N N 7 MCS N H2 SING N N 8 MCS CB SAI SING N N 9 MCS CB HBC1 SING N N 10 MCS CB HBC2 SING N N 11 MCS SAI CAK SING N N 12 MCS CAK OAC DOUB N N 13 MCS CAK CAG SING N N 14 MCS CAG CAJ SING N N 15 MCS CAG HAG1 SING N N 16 MCS CAG HAG2 SING N N 17 MCS CAJ OAE SING N N 18 MCS CAJ OAB DOUB N N 19 MCS OAE HAE SING N N 20 MCS OXT HXT SING N N 21 # 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 MCS SMILES ACDLabs 10.04 "O=C(O)C(N)CSC(=O)CC(=O)O" MCS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSC(=O)CC(O)=O)C(O)=O" MCS SMILES CACTVS 3.341 "N[CH](CSC(=O)CC(O)=O)C(O)=O" MCS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)SC(=O)CC(=O)O" MCS SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)SC(=O)CC(=O)O" MCS InChI InChI 1.03 "InChI=1S/C6H9NO5S/c7-3(6(11)12)2-13-5(10)1-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1" MCS InChIKey InChI 1.03 SAKROQSNEZIDKV-VKHMYHEASA-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 MCS "SYSTEMATIC NAME" ACDLabs 10.04 "S-(carboxyacetyl)-L-cysteine" MCS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(3-hydroxy-3-oxo-propanoyl)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 MCS "Create component" 2007-02-02 RCSB MCS "Modify descriptor" 2011-06-04 RCSB MCS "Modify backbone" 2023-11-03 PDBE #