data_4MM
# 
_chem_comp.id                                    4MM 
_chem_comp.name                                  N,N,N-trimethylmethionine 
_chem_comp.type                                  "L-peptide NH3 amino terminus" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H18 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               MET 
_chem_comp.pdbx_synonyms                         "(1S)-1-carboxy-N,N,N-trimethyl-3-(methylsulfanyl)propan-1-aminium" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2011-06-04 
_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                        192.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4MM 
_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        3EGV 
_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 
4MM CAA CAA C 0 1 N N N N N N -39.646 -29.416 15.883 4.384  0.326  -0.333 CAA 4MM 1  
4MM SAI SAI S 0 1 N N N N N N -38.203 -29.849 14.948 3.079  -0.775 0.282  SAI 4MM 2  
4MM CAG CAG C 0 1 N N N N N N -38.663 -30.527 13.387 1.560  0.034  -0.290 CAG 4MM 3  
4MM CAH CAH C 0 1 N N N N N N -39.894 -31.419 13.601 0.347  -0.785 0.155  CAH 4MM 4  
4MM CA  CAK C 0 1 N N S Y N N -40.658 -31.664 12.291 -0.919 -0.207 -0.481 CAK 4MM 5  
4MM C   CAJ C 0 1 N N N Y N Y -39.769 -32.418 11.342 -2.112 -1.025 -0.057 CAJ 4MM 6  
4MM N   NAL N 1 1 N N N Y Y N -41.967 -32.355 12.459 -1.098 1.183  -0.041 NAL 4MM 7  
4MM CAB CAB C 0 1 N N N N N N -41.865 -33.626 13.205 -2.524 1.532  -0.087 CAB 4MM 8  
4MM CAC CAC C 0 1 N N N N N N -42.562 -32.634 11.142 -0.602 1.329  1.334  CAC 4MM 9  
4MM CAD CAD C 0 1 N N N N N N -42.903 -31.451 13.141 -0.345 2.078  -0.930 CAD 4MM 10 
4MM O   O   O 0 1 N N N Y N Y -39.354 -33.582 11.529 -2.566 -0.899 1.056  O   4MM 11 
4MM OXT O1  O 0 1 N Y N Y N Y -39.388 -31.375 10.066 -2.669 -1.894 -0.915 O1  4MM 12 
4MM H1  H1  H 0 1 N N N N N N -39.342 -28.995 16.853 4.326  0.387  -1.419 H1  4MM 13 
4MM H8  H2  H 0 1 N N N N N N -40.233 -28.670 15.327 4.253  1.319  0.095  H2  4MM 14 
4MM H3  H3  H 0 1 N N N N N N -40.258 -30.315 16.049 5.358  -0.069 -0.043 H3  4MM 15 
4MM H4  H4  H 0 1 N N N N N N -37.834 -31.126 12.981 1.499  1.036  0.136  H4  4MM 16 
4MM H5  H5  H 0 1 N N N N N N -38.907 -29.716 12.685 1.573  0.103  -1.378 H5  4MM 17 
4MM H6  H6  H 0 1 N N N N N N -40.568 -30.929 14.319 0.472  -1.820 -0.161 H6  4MM 18 
4MM H7  H7  H 0 1 N N N N N N -39.566 -32.387 14.008 0.260  -0.744 1.240  H7  4MM 19 
4MM HA  H8  H 0 1 N N N Y N N -40.857 -30.679 11.844 -0.826 -0.236 -1.566 H8  4MM 20 
4MM H9  H9  H 0 1 N N N N N N -41.422 -33.437 14.194 -3.065 0.948  0.657  H9  4MM 21 
4MM H10 H10 H 0 1 N N N N N N -42.868 -34.059 13.330 -2.645 2.594  0.126  H10 4MM 22 
4MM H11 H11 H 0 1 N N N N N N -41.229 -34.329 12.647 -2.920 1.313  -1.079 H11 4MM 23 
4MM H12 H12 H 0 1 N N N N N N -43.527 -33.144 11.276 0.480  1.202  1.346  H12 4MM 24 
4MM H13 H13 H 0 1 N N N N N N -42.719 -31.688 10.603 -0.855 2.321  1.708  H13 4MM 25 
4MM H14 H14 H 0 1 N N N N N N -41.884 -33.278 10.563 -1.064 0.573  1.969  H14 4MM 26 
4MM H15 H15 H 0 1 N N N N N N -42.512 -31.203 14.139 -0.853 2.145  -1.892 H15 4MM 27 
4MM H16 H16 H 0 1 N N N N N N -43.017 -30.529 12.552 -0.285 3.070  -0.481 H16 4MM 28 
4MM H17 H17 H 0 1 N N N N N N -43.881 -31.944 13.242 0.660  1.684  -1.077 H17 4MM 29 
4MM HXT H18 H 0 1 N Y N Y N Y -38.784 -31.807 9.473  -3.432 -2.396 -0.598 H18 4MM 30 
# 
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 
4MM CAC N   SING N N 1  
4MM C   O   DOUB N N 2  
4MM C   CA  SING N N 3  
4MM CA  N   SING N N 4  
4MM CA  CAH SING N N 5  
4MM N   CAD SING N N 6  
4MM N   CAB SING N N 7  
4MM CAG CAH SING N N 8  
4MM CAG SAI SING N N 9  
4MM SAI CAA SING N N 10 
4MM C   OXT SING N N 11 
4MM CAA H1  SING N N 12 
4MM CAA H8  SING N N 13 
4MM CAA H3  SING N N 14 
4MM CAG H4  SING N N 15 
4MM CAG H5  SING N N 16 
4MM CAH H6  SING N N 17 
4MM CAH H7  SING N N 18 
4MM CA  HA  SING N N 19 
4MM CAB H9  SING N N 20 
4MM CAB H10 SING N N 21 
4MM CAB H11 SING N N 22 
4MM CAC H12 SING N N 23 
4MM CAC H13 SING N N 24 
4MM CAC H14 SING N N 25 
4MM CAD H15 SING N N 26 
4MM CAD H16 SING N N 27 
4MM CAD H17 SING N N 28 
4MM OXT HXT SING N N 29 
# 
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 
4MM SMILES           ACDLabs              12.01 "CSCCC([N+](C)(C)C)C(=O)O"                                                     
4MM InChI            InChI                1.03  "InChI=1S/C8H17NO2S/c1-9(2,3)7(8(10)11)5-6-12-4/h7H,5-6H2,1-4H3/p+1/t7-/m0/s1" 
4MM InChIKey         InChI                1.03  LIOVZIQCHLSVBO-ZETCQYMHSA-O                                                    
4MM SMILES_CANONICAL CACTVS               3.385 "CSCC[C@@H](C(O)=O)[N+](C)(C)C"                                                
4MM SMILES           CACTVS               3.385 "CSCC[CH](C(O)=O)[N+](C)(C)C"                                                  
4MM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[N+](C)(C)[C@@H](CCSC)C(=O)O"                                                
4MM SMILES           "OpenEye OEToolkits" 1.7.6 "C[N+](C)(C)C(CCSC)C(=O)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 
4MM "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-1-carboxy-N,N,N-trimethyl-3-(methylsulfanyl)propan-1-aminium"              
4MM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "trimethyl-[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4MM "Create component"      2011-06-04 RCSB 
4MM "Modify parent residue" 2017-01-09 RCSB 
4MM "Modify synonyms"       2021-03-13 RCSB 
4MM "Modify backbone"       2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      4MM 
_pdbx_chem_comp_synonyms.name         "(1S)-1-carboxy-N,N,N-trimethyl-3-(methylsulfanyl)propan-1-aminium" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
