data_LE2
# 
_chem_comp.id                                    LE2 
_chem_comp.name                                  "N-(2-phenylethyl)thioformamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Phenylethyl isothiocyanate, bound form; N-(2-phenylethyl)thiocarbamyl group" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-08 
_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                        165.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LE2 
_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        3SMB 
_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 
LE2 C   C   C 0 1 N N N N N N 23.952 -7.789 19.372 3.468  -0.444 -0.002 C   LE2 1  
LE2 N   N   N 0 1 N N N N N N 24.585 -6.560 19.609 2.294  -1.107 -0.006 N   LE2 2  
LE2 S   S   S 0 1 N N N N N N 24.554 -9.248 20.017 3.484  1.155  0.006  S   LE2 3  
LE2 C1  C1  C 0 1 N N N N N N 25.887 -6.722 20.268 1.033  -0.362 -0.002 C1  LE2 4  
LE2 C2  C2  C 0 1 N N N N N N 27.021 -6.494 19.264 -0.140 -1.344 -0.007 C2  LE2 5  
LE2 C3  C3  C 0 1 Y N N N N N 26.775 -5.332 18.331 -1.437 -0.578 -0.003 C3  LE2 6  
LE2 C4  C4  C 0 1 Y N N N N N 26.705 -4.031 18.820 -2.033 -0.220 -1.198 C4  LE2 7  
LE2 C5  C5  C 0 1 Y N N N N N 26.539 -2.965 17.944 -3.223 0.483  -1.194 C5  LE2 8  
LE2 C6  C6  C 0 1 Y N N N N N 26.439 -3.194 16.576 -3.817 0.829  0.005  C6  LE2 9  
LE2 C7  C7  C 0 1 Y N N N N N 26.504 -4.493 16.085 -3.222 0.470  1.200  C7  LE2 10 
LE2 C8  C8  C 0 1 Y N N N N N 26.672 -5.559 16.963 -2.035 -0.238 1.196  C8  LE2 11 
LE2 H1  H1  H 0 1 N N N N N N 25.973 -5.990 21.084 0.981  0.261  0.891  H1  LE2 12 
LE2 H1A H1A H 0 1 N N N N N N 25.963 -7.741 20.674 0.981  0.270  -0.888 H1A LE2 13 
LE2 H2  H2  H 0 1 N N N N N N 27.943 -6.291 19.829 -0.088 -1.967 -0.901 H2  LE2 14 
LE2 H2A H2A H 0 1 N N N N N N 27.129 -7.405 18.656 -0.088 -1.977 0.879  H2A LE2 15 
LE2 H4  H4  H 0 1 N N N N N N 26.780 -3.849 19.882 -1.568 -0.489 -2.135 H4  LE2 16 
LE2 H5  H5  H 0 1 N N N N N N 26.488 -1.956 18.327 -3.687 0.763  -2.128 H5  LE2 17 
LE2 H6  H6  H 0 1 N N N N N N 26.311 -2.364 15.896 -4.747 1.378  0.008  H6  LE2 18 
LE2 H7  H7  H 0 1 N N N N N N 26.424 -4.674 15.023 -3.687 0.740  2.137  H7  LE2 19 
LE2 H8  H8  H 0 1 N N N N N N 26.723 -6.568 16.580 -1.571 -0.518 2.130  H8  LE2 20 
LE2 H10 H10 H 0 1 N Y N N N N 23.059 -7.812 18.765 4.398  -0.994 -0.001 H10 LE2 21 
LE2 H11 H11 H 0 1 N N N N N N 24.194 -5.674 19.358 2.285  -2.077 -0.012 H11 LE2 22 
# 
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 
LE2 C  N   SING N N 1  
LE2 C  S   DOUB N N 2  
LE2 N  C1  SING N N 3  
LE2 C1 H1  SING N N 4  
LE2 C1 H1A SING N N 5  
LE2 C2 C1  SING N N 6  
LE2 C2 H2  SING N N 7  
LE2 C2 H2A SING N N 8  
LE2 C3 C2  SING N N 9  
LE2 C3 C4  SING Y N 10 
LE2 C4 H4  SING N N 11 
LE2 C5 C4  DOUB Y N 12 
LE2 C5 H5  SING N N 13 
LE2 C6 C5  SING Y N 14 
LE2 C6 H6  SING N N 15 
LE2 C7 C6  DOUB Y N 16 
LE2 C7 C8  SING Y N 17 
LE2 C7 H7  SING N N 18 
LE2 C8 C3  DOUB Y N 19 
LE2 C8 H8  SING N N 20 
LE2 C  H10 SING N N 21 
LE2 N  H11 SING N N 22 
# 
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 
LE2 SMILES           ACDLabs              12.01 S=CNCCc1ccccc1                                                        
LE2 InChI            InChI                1.03  "InChI=1S/C9H11NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,11)" 
LE2 InChIKey         InChI                1.03  WVJCPUDEWCGDGL-UHFFFAOYSA-N                                           
LE2 SMILES_CANONICAL CACTVS               3.370 S=CNCCc1ccccc1                                                        
LE2 SMILES           CACTVS               3.370 S=CNCCc1ccccc1                                                        
LE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CCNC=S"                                                    
LE2 SMILES           "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CCNC=S"                                                    
# 
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 
LE2 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-phenylethyl)thioformamide" 
LE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 N-phenethylmethanethioamide      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LE2 "Create component"   2011-07-08 RCSB 
LE2 "Other modification" 2011-10-05 RCSB 
LE2 "Other modification" 2011-10-27 RCSB 
LE2 "Modify synonyms"    2020-06-05 PDBE 
LE2 "Modify PCM"         2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 LE2 "Phenylethyl isothiocyanate, bound form" ? ? 
2 LE2 "N-(2-phenylethyl)thiocarbamyl group"    ? ? 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_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 
1 LE2 PRO None "Covalent chemical modification" "Amino-acid backbone"   N-terminal     C N  ? ? 
2 LE2 CYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C SG ? ? 
# 
