data_LNI
# 
_chem_comp.id                                    LNI 
_chem_comp.name                                  "3-[dimethyl(oxidanyl)-$l^{4}-sulfanyl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Dimethylsulfoxonium propionate" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-12-01 
_chem_comp.pdbx_modified_date                    2023-09-29 
_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                        151.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LNI 
_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        8HLE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
LNI O01 O1  O 0 1 N N N 25.456 -3.563 8.409  -3.551 -0.758 0.085  O01 LNI 1  
LNI C01 C1  C 0 1 N N N 25.967 -2.413 8.352  -2.489 0.057  -0.009 C01 LNI 2  
LNI C02 C2  C 0 1 N N N 26.923 -1.932 9.421  -1.095 -0.506 0.100  C02 LNI 3  
LNI O02 O2  O 0 1 N N N 25.723 -1.549 7.484  -2.650 1.242  -0.181 O02 LNI 4  
LNI C03 C3  C 0 1 N N N 28.334 -2.300 9.069  -0.075 0.626  -0.040 C03 LNI 5  
LNI S01 S1  S 1 1 N N N 29.512 -1.278 9.945  1.602  -0.052 0.091  S01 LNI 6  
LNI C04 C4  C 0 1 N N N 28.598 -0.859 11.448 1.847  -1.091 -1.375 C04 LNI 7  
LNI C05 C5  C 0 1 N N N 31.043 -2.212 10.156 2.734  1.354  -0.086 C05 LNI 8  
LNI O03 O3  O 0 1 N N N 29.724 0.150  9.188  1.807  -0.765 1.303  O03 LNI 9  
LNI H1  H1  H 0 1 N N N 24.851 -3.677 7.686  -4.425 -0.351 0.009  H1  LNI 10 
LNI H2  H2  H 0 1 N N N 26.846 -0.838 9.510  -0.973 -0.987 1.071  H2  LNI 11 
LNI H3  H3  H 0 1 N N N 26.656 -2.398 10.381 -0.936 -1.239 -0.691 H3  LNI 12 
LNI H4  H4  H 0 1 N N N 28.506 -3.353 9.335  -0.198 1.107  -1.011 H4  LNI 13 
LNI H5  H5  H 0 1 N N N 28.479 -2.167 7.987  -0.234 1.358  0.751  H5  LNI 14 
LNI H6  H6  H 0 1 N N N 29.221 -0.219 12.090 1.679  -0.498 -2.274 H6  LNI 15 
LNI H7  H7  H 0 1 N N N 27.677 -0.322 11.179 2.867  -1.477 -1.381 H7  LNI 16 
LNI H8  H8  H 0 1 N N N 28.340 -1.781 11.989 1.144  -1.924 -1.353 H8  LNI 17 
LNI H9  H9  H 0 1 N N N 31.778 -1.595 10.694 2.542  2.078  0.706  H9  LNI 18 
LNI H10 H10 H 0 1 N N N 30.838 -3.126 10.733 3.764  1.003  -0.015 H10 LNI 19 
LNI H11 H11 H 0 1 N N N 31.445 -2.484 9.169  2.578  1.826  -1.056 H11 LNI 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 
LNI O02 C01 DOUB N N 1  
LNI C01 O01 SING N N 2  
LNI C01 C02 SING N N 3  
LNI C03 C02 SING N N 4  
LNI C03 S01 SING N N 5  
LNI O03 S01 DOUB N N 6  
LNI S01 C05 SING N N 7  
LNI S01 C04 SING N N 8  
LNI O01 H1  SING N N 9  
LNI C02 H2  SING N N 10 
LNI C02 H3  SING N N 11 
LNI C03 H4  SING N N 12 
LNI C03 H5  SING N N 13 
LNI C04 H6  SING N N 14 
LNI C04 H7  SING N N 15 
LNI C04 H8  SING N N 16 
LNI C05 H9  SING N N 17 
LNI C05 H10 SING N N 18 
LNI C05 H11 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 
LNI InChI            InChI                1.06  "InChI=1S/C5H10O3S/c1-9(2,8)4-3-5(6)7/h3-4H2,1-2H3/p+1" 
LNI InChIKey         InChI                1.06  LEKODCUQHSSNES-UHFFFAOYSA-O                             
LNI SMILES_CANONICAL CACTVS               3.385 "C[S+](C)(=O)CCC(O)=O"                                  
LNI SMILES           CACTVS               3.385 "C[S+](C)(=O)CCC(O)=O"                                  
LNI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[S+](=O)(C)CCC(=O)O"                                  
LNI SMILES           "OpenEye OEToolkits" 2.0.7 "C[S+](=O)(C)CCC(=O)O"                                  
# 
_pdbx_chem_comp_identifier.comp_id           LNI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-[dimethyl(oxidanyl)-$l^{4}-sulfanyl]propanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      LNI 
_pdbx_chem_comp_synonyms.name         "Dimethylsulfoxonium propionate" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LNI "Create component" 2022-12-01 PDBJ 
LNI "Modify charge"    2022-12-05 PDBJ 
LNI "Modify charge"    2023-06-01 PDBJ 
LNI "Modify charge"    2023-06-01 PDBJ 
LNI "Initial release"  2023-10-04 RCSB 
# 
