data_CG6 # _chem_comp.id CG6 _chem_comp.name beta-Methyl-Cysteine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-26 _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 135.185 _chem_comp.one_letter_code C _chem_comp.three_letter_code CG6 _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 5EZE _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 CG6 O O O 0 1 N N N Y N Y -25.422 -2.200 -46.227 -1.772 -0.488 0.933 O CG6 1 CG6 C C C 0 1 N N N Y N Y -26.555 -2.097 -45.683 -1.453 0.082 -0.084 C CG6 2 CG6 CA CA C 0 1 N N R Y N N -26.717 -2.094 -44.183 -0.229 0.961 -0.102 CA CG6 3 CG6 N N N 0 1 N N N Y Y N -27.499 -0.956 -43.822 0.116 1.349 1.272 N CG6 4 CG6 CB CB C 0 1 N N R N N N -27.441 -3.364 -43.762 0.940 0.196 -0.724 CB CG6 5 CG6 SG SG S 0 1 N N N N N N -27.319 -3.573 -42.009 1.185 -1.365 0.168 SG CG6 6 CG6 CM CM C 0 1 N N N N N N -26.786 -4.560 -44.423 2.211 1.042 -0.630 CM CG6 7 CG6 OXT O1 O 0 1 N Y N Y N Y -27.695 -1.731 -46.491 -2.184 -0.074 -1.198 O1 CG6 8 CG6 HA H1 H 0 1 N N N Y N N -25.728 -2.058 -43.703 -0.433 1.855 -0.691 H1 CG6 9 CG6 H2 H2 H 0 1 N Y N Y Y N -27.619 -0.935 -42.829 -0.615 1.911 1.683 H2 CG6 10 CG6 H H3 H 0 1 N N N Y Y N -27.032 -0.123 -44.119 0.309 0.537 1.839 H3 CG6 11 CG6 H5 H5 H 0 1 N N N N N N -28.509 -3.309 -44.020 0.721 -0.015 -1.771 H5 CG6 12 CG6 H6 H6 H 0 1 N N N N N N -27.907 -2.501 -41.567 1.443 -0.958 1.424 H6 CG6 13 CG6 H7 H7 H 0 1 N N N N N N -27.309 -5.479 -44.119 2.431 1.252 0.417 H7 CG6 14 CG6 H8 H8 H 0 1 N N N N N N -26.842 -4.451 -45.516 3.045 0.496 -1.073 H8 CG6 15 CG6 H9 H9 H 0 1 N N N N N N -25.732 -4.618 -44.113 2.065 1.979 -1.166 H9 CG6 16 CG6 HXT H10 H 0 1 N Y N Y N Y -27.419 -1.607 -47.392 -2.958 -0.651 -1.139 H10 CG6 17 # 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 CG6 O C DOUB N N 1 CG6 C CA SING N N 2 CG6 CM CB SING N N 3 CG6 CA N SING N N 4 CG6 CA CB SING N N 5 CG6 CB SG SING N N 6 CG6 C OXT SING N N 7 CG6 CA HA SING N N 8 CG6 N H2 SING N N 9 CG6 N H SING N N 10 CG6 CB H5 SING N N 11 CG6 SG H6 SING N N 12 CG6 CM H7 SING N N 13 CG6 CM H8 SING N N 14 CG6 CM H9 SING N N 15 CG6 OXT HXT SING N N 16 # 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 CG6 InChI InChI 1.03 "InChI=1S/C4H9NO2S/c1-2(8)3(5)4(6)7/h2-3,8H,5H2,1H3,(H,6,7)/t2-,3+/m1/s1" CG6 InChIKey InChI 1.03 TYEIDAYBPNPVII-GBXIJSLDSA-N CG6 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](S)[C@H](N)C(O)=O" CG6 SMILES CACTVS 3.385 "C[CH](S)[CH](N)C(O)=O" CG6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H]([C@@H](C(=O)O)N)S" CG6 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C(C(=O)O)N)S" # _pdbx_chem_comp_identifier.comp_id CG6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{R})-2-azanyl-3-sulfanyl-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 CG6 "Create component" 2015-11-26 EBI CG6 "Modify parent residue" 2015-11-27 EBI CG6 "Initial release" 2016-07-06 RCSB CG6 "Modify backbone" 2023-11-03 PDBE #