data_A1EF6
# 
_chem_comp.id                                    A1EF6 
_chem_comp.name                                  "(Z)-N-methyl-3-sulfanyl-prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H7 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SCHEMBL25458780 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-22 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        117.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EF6 
_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        9KN9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1EF6 C01 C1 C 0 1 N N N N N N -10.746 -19.181 8.217 -1.071 -0.083 0.004  C01 A1EF6 1  
A1EF6 C02 C2 C 0 1 N N N N N N -10.791 -20.664 7.882 0.246  0.428  0.003  C02 A1EF6 2  
A1EF6 C03 C3 C 0 1 N N N N N N -11.710 -21.392 8.502 1.299  -0.419 -0.000 C03 A1EF6 3  
A1EF6 C07 C4 C 0 1 N N N N N N -10.402 -16.786 7.504 -3.487 0.232  -0.004 C07 A1EF6 4  
A1EF6 N05 N1 N 0 1 N N N N N N -10.429 -18.203 7.197 -2.121 0.762  0.001  N05 A1EF6 5  
A1EF6 O06 O1 O 0 1 N N N N N N -10.999 -18.831 9.318 -1.258 -1.287 0.001  O06 A1EF6 6  
A1EF6 S04 S1 S 0 1 N N N N N N -11.872 -23.172 8.157 2.942  0.218  -0.001 S04 A1EF6 7  
A1EF6 H1  H1 H 0 1 N N N N N N -10.106 -21.104 7.172 0.412  1.495  0.005  H1  A1EF6 8  
A1EF6 H2  H2 H 0 1 N N N N N N -12.369 -20.924 9.219 1.134  -1.487 -0.002 H2  A1EF6 9  
A1EF6 H3  H3 H 0 1 N N N N N N -10.142 -16.219 6.598 -3.637 -0.377 -0.896 H3  A1EF6 10 
A1EF6 H4  H4 H 0 1 N N N N N N -11.393 -16.470 7.863 -3.643 -0.380 0.884  H4  A1EF6 11 
A1EF6 H5  H5 H 0 1 N N N N N N -9.651  -16.594 8.285 -4.197 1.059  -0.005 H5  A1EF6 12 
A1EF6 H6  H6 H 0 1 N N N N N N -10.226 -18.509 6.267 -1.973 1.720  0.003  H6  A1EF6 13 
A1EF6 H7  H7 H 0 1 N N N N N N -12.853 -23.511 8.940 3.672  -0.988 -0.005 H7  A1EF6 14 
# 
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 
A1EF6 N05 C07 SING N N 1  
A1EF6 N05 C01 SING N N 2  
A1EF6 C02 C01 SING N N 3  
A1EF6 C02 C03 DOUB N E 4  
A1EF6 S04 C03 SING N N 5  
A1EF6 C01 O06 DOUB N N 6  
A1EF6 C02 H1  SING N N 7  
A1EF6 C03 H2  SING N N 8  
A1EF6 C07 H3  SING N N 9  
A1EF6 C07 H4  SING N N 10 
A1EF6 C07 H5  SING N N 11 
A1EF6 N05 H6  SING N N 12 
A1EF6 S04 H7  SING N N 13 
# 
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 
A1EF6 InChI            InChI                1.06  "InChI=1S/C4H7NOS/c1-5-4(6)2-3-7/h2-3,7H,1H3,(H,5,6)/b3-2+" 
A1EF6 InChIKey         InChI                1.06  BYVOHKLWUDZCNW-NSCUHMNNSA-N                                 
A1EF6 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)\C=C\S"                                             
A1EF6 SMILES           CACTVS               3.385 "CNC(=O)C=CS"                                               
A1EF6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)/C=C/S"                                             
A1EF6 SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)C=CS"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1EF6 
_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        "(~{E})-~{N}-methyl-3-sulfanyl-prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EF6 "Create component" 2024-11-22 PDBC 
A1EF6 "Initial release"  2025-11-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EF6 
_pdbx_chem_comp_synonyms.name         SCHEMBL25458780 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
