data_03Y # _chem_comp.id 03Y _chem_comp.name 2-methyl-L-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 2011-05-04 _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 03Y _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 3RQD _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 03Y CB CB C 0 1 N N N N N N -2.349 -41.089 21.205 0.841 0.807 -0.275 CB 03Y 1 03Y C C C 0 1 N N N Y N Y -0.831 -39.209 21.826 -1.577 0.310 -0.039 C 03Y 2 03Y CA CA C 0 1 N N R Y N N -2.066 -39.587 20.996 -0.189 -0.259 0.103 CA 03Y 3 03Y CM CM C 0 1 N N N N N N -3.291 -38.742 21.409 0.038 -0.697 1.551 CM 03Y 4 03Y N N N 0 1 N N N Y Y N -1.653 -39.308 19.581 -0.042 -1.418 -0.788 N 03Y 5 03Y O O O 0 1 N N N Y N Y -0.719 -39.471 23.001 -1.752 1.503 0.045 O 03Y 6 03Y SG SG S 0 1 N N N N N N -1.425 -41.841 19.862 2.512 0.122 -0.105 SG 03Y 7 03Y HB2 HB2 H 0 1 N N N N N N -2.004 -41.440 22.189 0.679 1.119 -1.307 HB2 03Y 8 03Y HB3 HB3 H 0 1 N N N N N N -3.423 -41.318 21.144 0.732 1.667 0.386 HB3 03Y 9 03Y H21 H21 H 0 1 N N N N N N -3.071 -37.676 21.253 -0.071 0.163 2.212 H21 03Y 10 03Y H21A H21A H 0 0 N N N N N N -4.158 -39.030 20.797 -0.696 -1.457 1.820 H21A 03Y 11 03Y H21B H21B H 0 0 N N N N N N -3.517 -38.918 22.471 1.042 -1.109 1.653 H21B 03Y 12 03Y H H H 0 1 N N N Y Y N -1.476 -38.330 19.472 -0.668 -2.163 -0.518 H 03Y 13 03Y H2 H2 H 0 1 N Y N Y Y N -0.822 -39.823 19.369 -0.188 -1.155 -1.751 H2 03Y 14 03Y HG HG H 0 1 N N N N N N -1.667 -43.106 20.043 3.299 1.151 -0.463 HG 03Y 15 03Y OXT OXT O 0 1 N Y N Y N Y 0.369 -38.525 21.457 -2.619 -0.507 -0.258 OXT 03Y 16 03Y HXT HXT H 0 1 N Y N Y N Y 0.938 -38.452 22.214 -3.490 -0.096 -0.342 HXT 03Y 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 03Y CB HB2 SING N N 1 03Y CB HB3 SING N N 2 03Y C O DOUB N N 3 03Y CA CB SING N N 4 03Y CA C SING N N 5 03Y CA CM SING N N 6 03Y CM H21 SING N N 7 03Y CM H21A SING N N 8 03Y CM H21B SING N N 9 03Y N CA SING N N 10 03Y N H SING N N 11 03Y N H2 SING N N 12 03Y SG CB SING N N 13 03Y SG HG SING N N 14 03Y C OXT SING N N 15 03Y 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 03Y SMILES ACDLabs 12.01 "O=C(O)C(N)(C)CS" 03Y SMILES_CANONICAL CACTVS 3.370 "C[C@](N)(CS)C(O)=O" 03Y SMILES CACTVS 3.370 "C[C](N)(CS)C(O)=O" 03Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@](CS)(C(=O)O)N" 03Y SMILES "OpenEye OEToolkits" 1.7.2 "CC(CS)(C(=O)O)N" 03Y InChI InChI 1.03 "InChI=1S/C4H9NO2S/c1-4(5,2-8)3(6)7/h8H,2,5H2,1H3,(H,6,7)/t4-/m0/s1" 03Y InChIKey InChI 1.03 NZBONMFLYFGTAC-BYPYZUCNSA-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 03Y "SYSTEMATIC NAME" ACDLabs 12.01 2-methyl-L-cysteine 03Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-azanyl-2-methyl-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 03Y "Create component" 2011-05-04 RCSB 03Y "Modify descriptor" 2011-06-04 RCSB 03Y "Modify backbone" 2023-11-03 PDBE #