data_OQ9
# 
_chem_comp.id                                    OQ9 
_chem_comp.name                                  "4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-16 
_chem_comp.pdbx_modified_date                    2023-03-24 
_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                        223.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OQ9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8B2I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
OQ9 C2  C1  C 0 1 N N N 15.675 18.277 2.158  -2.878 -0.475 0.528  C2  OQ9 1  
OQ9 O1  O1  O 0 1 N N N 15.291 21.316 0.210  -1.025 1.456  0.878  O1  OQ9 2  
OQ9 C9  C2  C 0 1 N N N 20.865 21.791 3.377  5.033  -0.354 -0.253 C9  OQ9 3  
OQ9 C10 C3  C 0 1 Y N N 18.452 22.226 2.983  3.014  1.099  -0.250 C10 OQ9 4  
OQ9 C4  C4  C 0 1 N N N 15.810 20.473 0.943  -0.599 0.387  0.488  C4  OQ9 5  
OQ9 C3  C5  C 0 1 N N N 14.924 18.300 3.469  -3.597 0.105  -0.692 C3  OQ9 6  
OQ9 C8  C6  C 0 1 Y N N 19.577 21.448 2.753  3.584  -0.163 -0.062 C8  OQ9 7  
OQ9 C7  C7  C 0 1 Y N N 19.480 20.342 1.923  2.779  -1.245 0.306  C7  OQ9 8  
OQ9 C6  C8  C 0 1 Y N N 18.272 20.011 1.336  1.424  -1.066 0.484  C6  OQ9 9  
OQ9 C5  C9  C 0 1 Y N N 17.143 20.789 1.563  0.857  0.196  0.296  C5  OQ9 10 
OQ9 C1  C10 C 0 1 N N N 13.957 18.989 0.510  -0.952 -1.873 -0.352 C1  OQ9 11 
OQ9 C11 C11 C 0 1 Y N N 17.249 21.901 2.388  1.661  1.277  -0.066 C11 OQ9 12 
OQ9 N1  N1  N 0 1 N N N 15.207 19.293 1.202  -1.452 -0.624 0.229  N1  OQ9 13 
OQ9 S1  S1  S 0 1 N N N 15.406 19.669 4.554  -5.363 0.290  -0.321 S1  OQ9 14 
OQ9 H1  H1  H 0 1 N N N 15.550 17.284 1.701  -3.003 0.198  1.377  H1  OQ9 15 
OQ9 H2  H2  H 0 1 N N N 16.741 18.455 2.363  -3.302 -1.449 0.772  H2  OQ9 16 
OQ9 H3  H3  H 0 1 N N N 21.750 22.330 3.680  5.473  -1.330 -0.108 H3  OQ9 17 
OQ9 H6  H6  H 0 1 N N N 18.517 23.089 3.629  3.635  1.936  -0.534 H6  OQ9 18 
OQ9 H7  H7  H 0 1 N N N 13.849 18.389 3.253  -3.173 1.079  -0.935 H7  OQ9 19 
OQ9 H8  H8  H 0 1 N N N 15.115 17.354 3.996  -3.473 -0.568 -1.540 H8  OQ9 20 
OQ9 H9  H9  H 0 1 N N N 20.353 19.735 1.733  3.218  -2.221 0.451  H9  OQ9 21 
OQ9 H10 H10 H 0 1 N N N 18.206 19.143 0.697  0.801  -1.902 0.764  H10 OQ9 22 
OQ9 H11 H11 H 0 1 N N N 13.594 18.000 0.826  -0.704 -2.572 0.447  H11 OQ9 23 
OQ9 H12 H12 H 0 1 N N N 13.205 19.752 0.759  -1.720 -2.309 -0.991 H12 OQ9 24 
OQ9 H13 H13 H 0 1 N N N 14.131 18.986 -0.576 -0.061 -1.667 -0.945 H13 OQ9 25 
OQ9 H14 H14 H 0 1 N N N 16.381 22.518 2.566  1.221  2.254  -0.206 H14 OQ9 26 
OQ9 H15 H15 H 0 1 N N N 14.642 19.477 5.588  -5.860 0.799  -1.462 H15 OQ9 27 
OQ9 O2  O2  O 0 1 N Y N ?      ?      ?      5.731  0.584  -0.573 O2  OQ9 28 
# 
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 
OQ9 O1  C4  DOUB N N 1  
OQ9 C1  N1  SING N N 2  
OQ9 C4  N1  SING N N 3  
OQ9 C4  C5  SING N N 4  
OQ9 N1  C2  SING N N 5  
OQ9 C6  C5  DOUB Y N 6  
OQ9 C6  C7  SING Y N 7  
OQ9 C5  C11 SING Y N 8  
OQ9 C7  C8  DOUB Y N 9  
OQ9 C2  C3  SING N N 10 
OQ9 C11 C10 DOUB Y N 11 
OQ9 C8  C10 SING Y N 12 
OQ9 C8  C9  SING N N 13 
OQ9 C3  S1  SING N N 14 
OQ9 C2  H1  SING N N 15 
OQ9 C2  H2  SING N N 16 
OQ9 C9  H3  SING N N 17 
OQ9 C10 H6  SING N N 18 
OQ9 C3  H7  SING N N 19 
OQ9 C3  H8  SING N N 20 
OQ9 C7  H9  SING N N 21 
OQ9 C6  H10 SING N N 22 
OQ9 C1  H11 SING N N 23 
OQ9 C1  H12 SING N N 24 
OQ9 C1  H13 SING N N 25 
OQ9 C11 H14 SING N N 26 
OQ9 S1  H15 SING N N 27 
OQ9 C9  O2  DOUB N N 28 
# 
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 
OQ9 InChI            InChI                1.06    "InChI=1S/C11H13NO2S/c1-12(6-7-15)11(14)10-4-2-9(8-13)3-5-10/h2-5,8,15H,6-7H2,1H3" 
OQ9 InChIKey         InChI                1.06    QWNZTSSYNZIANR-UHFFFAOYSA-N                                                        
OQ9 SMILES_CANONICAL CACTVS               3.385   "CN(CCS)C(=O)c1ccc(C=O)cc1"                                                        
OQ9 SMILES           CACTVS               3.385   "CN(CCS)C(=O)c1ccc(C=O)cc1"                                                        
OQ9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(CCS)C(=O)c1ccc(cc1)C=O"                                                        
OQ9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(CCS)C(=O)c1ccc(cc1)C=O"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           OQ9 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OQ9 "Create component" 2022-09-16 PDBE 
OQ9 "Modify formula"   2022-09-27 PDBE 
OQ9 "Initial release"  2023-03-29 RCSB 
# 
