data_MT2
# 
_chem_comp.id                                    MT2 
_chem_comp.name                                  "[(3S)-3-amino-3-carboxypropyl](ethyl)methylsulfonium" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H16 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               MET 
_chem_comp.pdbx_synonyms                         S-ethyl-L-Methionine 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2008-02-18 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        178.272 
_chem_comp.one_letter_code                       M 
_chem_comp.three_letter_code                     MT2 
_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        3C8F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
MT2 O    O    O 0 1 N N N Y N Y 22.499 8.562 18.996 3.772  -0.517 0.752  O    MT2 1  
MT2 C    C    C 0 1 N N N Y N Y 22.347 7.981 17.907 3.157  0.269  0.070  C    MT2 2  
MT2 OXT  OXT  O 0 1 N Y N Y N Y 22.989 8.203 16.853 3.581  1.537  -0.039 OXT  MT2 3  
MT2 CA   CA   C 0 1 N N S Y N N 21.266 6.901 17.860 1.918  -0.177 -0.662 CA   MT2 4  
MT2 N    N    N 0 1 N N N Y Y N 20.663 6.863 16.525 1.926  -1.640 -0.792 N    MT2 5  
MT2 CB   CB   C 0 1 N N N N N N 21.850 5.525 18.204 0.678  0.258  0.122  CB   MT2 6  
MT2 CG   CG   C 0 1 N N N N N N 22.879 5.082 17.146 -0.579 -0.084 -0.680 CG   MT2 7  
MT2 SD   SD   S 1 1 N N R N N N 23.436 3.389 17.529 -2.049 0.433  0.249  SD   MT2 8  
MT2 CE   CE   C 0 1 N N N N N N 24.862 2.967 16.474 -2.142 -0.796 1.580  CE   MT2 9  
MT2 C14  C14  C 0 1 N N N N N N 20.871 2.419 18.156 -4.746 0.327  -0.194 C14  MT2 10 
MT2 C15  C15  C 0 1 N N N N N N 22.077 2.207 17.229 -3.413 -0.048 -0.846 C15  MT2 11 
MT2 HA   HA   H 0 1 N N N Y N N 20.496 7.147 18.606 1.898  0.276  -1.653 HA   MT2 12 
MT2 H    HN2  H 0 1 N N N Y Y N 19.667 6.854 16.609 2.700  -1.949 -1.361 HN2  MT2 13 
MT2 H2   H    H 0 1 N Y N Y Y N 20.947 7.671 16.008 1.944  -2.084 0.114  H    MT2 14 
MT2 HB1  HB1  H 0 1 N N N N N N 22.347 5.582 19.184 0.651  -0.264 1.079  HB1  MT2 15 
MT2 HB2  HB2  H 0 1 N N N N N N 21.031 4.791 18.226 0.717  1.334  0.296  HB2  MT2 16 
MT2 HG1  HG1  H 0 1 N N N N N N 22.415 5.101 16.149 -0.552 0.438  -1.637 HG1  MT2 17 
MT2 HG2  HG2  H 0 1 N N N N N N 23.740 5.767 17.157 -0.618 -1.159 -0.854 HG2  MT2 18 
MT2 HE1  HE1  H 0 1 N N N N N N 24.532 2.882 15.428 -1.232 -0.753 2.178  HE1  MT2 19 
MT2 HE2  HE2  H 0 1 N N N N N N 25.624 3.756 16.555 -3.003 -0.581 2.213  HE2  MT2 20 
MT2 HE3  HE3  H 0 1 N N N N N N 25.290 2.008 16.802 -2.247 -1.791 1.149  HE3  MT2 21 
MT2 H14  H14  H 0 1 N N N N N N 21.215 2.470 19.200 -4.844 -0.194 0.758  H14  MT2 22 
MT2 H14A H14A H 0 0 N N N N N N 20.365 3.359 17.891 -4.778 1.403  -0.024 H14A MT2 23 
MT2 H14B H14B H 0 0 N N N N N N 20.169 1.580 18.042 -5.566 0.038  -0.852 H14B MT2 24 
MT2 H15  H15  H 0 1 N N N N N N 21.738 2.330 16.190 -3.316 0.473  -1.798 H15  MT2 25 
MT2 H15A H15A H 0 0 N N N N N N 22.470 1.199 17.428 -3.381 -1.124 -1.015 H15A MT2 26 
MT2 HXT  HXT  H 0 1 N Y N Y N Y 23.623 8.894 17.007 4.384  1.775  0.446  HXT  MT2 27 
# 
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 
MT2 O   C    DOUB N N 1  
MT2 C   OXT  SING N N 2  
MT2 C   CA   SING N N 3  
MT2 CA  N    SING N N 4  
MT2 CA  CB   SING N N 5  
MT2 CA  HA   SING N N 6  
MT2 N   H    SING N N 7  
MT2 N   H2   SING N N 8  
MT2 CB  CG   SING N N 9  
MT2 CB  HB1  SING N N 10 
MT2 CB  HB2  SING N N 11 
MT2 CG  SD   SING N N 12 
MT2 CG  HG1  SING N N 13 
MT2 CG  HG2  SING N N 14 
MT2 SD  CE   SING N N 15 
MT2 SD  C15  SING N N 16 
MT2 CE  HE1  SING N N 17 
MT2 CE  HE2  SING N N 18 
MT2 CE  HE3  SING N N 19 
MT2 C14 C15  SING N N 20 
MT2 C14 H14  SING N N 21 
MT2 C14 H14A SING N N 22 
MT2 C14 H14B SING N N 23 
MT2 C15 H15  SING N N 24 
MT2 C15 H15A SING N N 25 
MT2 OXT HXT  SING N N 26 
# 
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 
MT2 SMILES           ACDLabs              10.04 "O=C(O)C(N)CC[S+](C)CC"                                                           
MT2 SMILES_CANONICAL CACTVS               3.341 "CC[S@@+](C)CC[C@H](N)C(O)=O"                                                     
MT2 SMILES           CACTVS               3.341 "CC[S+](C)CC[CH](N)C(O)=O"                                                        
MT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[S@@+](C)CC[C@@H](C(=O)O)N"                                                    
MT2 SMILES           "OpenEye OEToolkits" 1.5.0 "CC[S+](C)CCC(C(=O)O)N"                                                           
MT2 InChI            InChI                1.03  "InChI=1S/C7H15NO2S/c1-3-11(2)5-4-6(8)7(9)10/h6H,3-5,8H2,1-2H3/p+1/t6-,11+/m0/s1" 
MT2 InChIKey         InChI                1.03  CHUUUZMZGJUUGS-UPONEAKYSA-O                                                       
# 
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 
MT2 "SYSTEMATIC NAME" ACDLabs              10.04 "[(3S)-3-amino-3-carboxypropyl](ethyl)methylsulfonium"        
MT2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-3-amino-4-hydroxy-4-oxo-butyl]-ethyl-methyl-sulfanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MT2 "Create component"  2008-02-18 RCSB 
MT2 "Modify descriptor" 2011-06-04 RCSB 
MT2 "Modify atom id"    2014-05-05 RCSB 
MT2 "Modify atom id"    2014-10-21 RCSB 
MT2 "Modify synonyms"   2020-06-05 PDBE 
MT2 "Modify backbone"   2023-11-03 PDBE 
MT2 "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      MT2 
_pdbx_chem_comp_synonyms.name         S-ethyl-L-Methionine 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            MT2 
_pdbx_chem_comp_pcm.modified_residue_id                MET 
_pdbx_chem_comp_pcm.type                               Ethylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
