data_MV6
# 
_chem_comp.id                                    MV6 
_chem_comp.name                                  "(2S)-2-amino-4-(methylsulfanyl)butanethioic O-acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-24 
_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                        165.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MV6 
_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        8FTO 
_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 
MV6 CA  CA  C 0 1 N N S Y N N 201.753 152.461 170.795 0.835  -0.261 -0.649 CA  MV6 1  
MV6 C   C   C 0 1 N N N Y N Y 201.921 153.317 169.533 2.110  0.421  -0.223 C   MV6 2  
MV6 CB  CB  C 0 1 N N N N N N 201.419 151.017 170.404 -0.345 0.340  0.116  CB  MV6 3  
MV6 CG  CG  C 0 1 N N N N N N 201.329 150.072 171.589 -1.651 -0.263 -0.405 CG  MV6 4  
MV6 SD  SD  S 0 1 N N N N N N 202.918 149.725 172.389 -3.051 0.451  0.502  SD  MV6 5  
MV6 CE  CE  C 0 1 N N N N N N 202.904 150.896 173.747 -4.484 -0.374 -0.245 CE  MV6 6  
MV6 N   N1  N 0 1 N N N Y Y N 200.675 153.041 171.638 0.927  -1.698 -0.358 N1  MV6 7  
MV6 S   S   S 0 1 N N N Y N Y 200.657 154.298 169.015 3.243  -0.409 0.541  S   MV6 8  
MV6 HA  HA  H 0 1 N N N Y N N 202.699 152.467 171.356 0.686  -0.116 -1.719 HA  MV6 9  
MV6 HXT HXT H 0 1 N Y N Y N Y 203.110 153.464 167.979 3.128  2.120  -0.193 HXT MV6 10 
MV6 HB2 HB2 H 0 1 N N N N N N 200.451 151.013 169.882 -0.241 0.118  1.178  HB2 MV6 11 
MV6 HB3 HB3 H 0 1 N N N N N N 202.203 150.650 169.725 -0.360 1.421  -0.030 HB3 MV6 12 
MV6 HG2 HG2 H 0 1 N N N N N N 200.658 150.520 172.336 -1.756 -0.041 -1.467 HG2 MV6 13 
MV6 HG3 HG3 H 0 1 N N N N N N 200.905 149.120 171.239 -1.636 -1.343 -0.260 HG3 MV6 14 
MV6 HE1 HE1 H 0 1 N N N N N N 203.831 150.793 174.330 -4.517 -0.149 -1.311 HE1 MV6 15 
MV6 HE2 HE2 H 0 1 N N N N N N 202.833 151.919 173.348 -4.398 -1.451 -0.103 HE2 MV6 16 
MV6 HE3 HE3 H 0 1 N N N N N N 202.039 150.695 174.396 -5.397 -0.016 0.231  HE3 MV6 17 
MV6 H   H   H 0 1 N N N Y Y N 200.561 152.487 172.462 1.066  -1.858 0.629  H   MV6 18 
MV6 H2  H2  H 0 1 N Y N Y Y N 200.920 153.975 171.896 0.111  -2.188 -0.693 H2  MV6 19 
MV6 OXT OXT O 0 1 N Y N Y N Y 203.121 153.018 168.818 2.294  1.727  -0.486 OXT MV6 20 
# 
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 
MV6 S   C   DOUB N N 1  
MV6 C   CA  SING N N 2  
MV6 CB  CA  SING N N 3  
MV6 CB  CG  SING N N 4  
MV6 CA  N   SING N N 5  
MV6 CG  SD  SING N N 6  
MV6 SD  CE  SING N N 7  
MV6 CA  HA  SING N N 8  
MV6 CB  HB2 SING N N 9  
MV6 CB  HB3 SING N N 10 
MV6 CG  HG2 SING N N 11 
MV6 CG  HG3 SING N N 12 
MV6 CE  HE1 SING N N 13 
MV6 CE  HE2 SING N N 14 
MV6 CE  HE3 SING N N 15 
MV6 N   H   SING N N 16 
MV6 N   H2  SING N N 17 
MV6 C   OXT SING N N 18 
MV6 OXT HXT SING N N 19 
# 
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 
MV6 SMILES           ACDLabs              12.01 "OC(=S)C(N)CCSC"                                                          
MV6 InChI            InChI                1.06  "InChI=1S/C5H11NOS2/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" 
MV6 InChIKey         InChI                1.06  IXNUCNJMRZVHDV-BYPYZUCNSA-N                                               
MV6 SMILES_CANONICAL CACTVS               3.385 "CSCC[C@H](N)C(O)=S"                                                      
MV6 SMILES           CACTVS               3.385 "CSCC[CH](N)C(O)=S"                                                       
MV6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CSCC[C@@H](C(=S)O)N"                                                     
MV6 SMILES           "OpenEye OEToolkits" 2.0.7 "CSCCC(C(=S)O)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 
MV6 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-amino-4-(methylsulfanyl)butanethioic O-acid"    
MV6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-4-methylsulfanyl-butanethioic O-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 
MV6 "Create component" 2023-01-24 RCSB 
MV6 "Initial release"  2023-08-02 RCSB 
MV6 "Modify backbone"  2023-11-03 PDBE 
MV6 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            MV6 
_pdbx_chem_comp_pcm.modified_residue_id                MET 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_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      ? 
# 
