data_A1AQU
# 
_chem_comp.id                                    A1AQU 
_chem_comp.name                                  "N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N2 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide bound form" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-03 
_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                        244.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQU 
_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        9BNQ 
_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_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 
A1AQU C7  C1  C 0 1 N N N N N N -14.737 32.908 9.352  4.614  1.204  -0.161 C7  A1AQU 1  
A1AQU C8  C2  C 0 1 Y N N N N N -16.129 35.312 10.842 0.775  -0.910 -1.140 C8  A1AQU 2  
A1AQU C9  C3  C 0 1 Y N N N N N -16.935 36.438 11.011 -0.601 -1.017 -1.171 C9  A1AQU 3  
A1AQU N2  N1  N 0 1 N N N N N N -14.153 33.450 10.545 3.311  0.860  -0.145 N2  A1AQU 4  
A1AQU N1  N2  N 0 1 N N N N N N -17.960 37.997 12.435 -2.728 -0.973 -0.031 N1  A1AQU 5  
A1AQU C2  C4  C 0 1 Y N N N N N -17.167 36.890 12.302 -1.336 -0.864 -0.002 C2  A1AQU 6  
A1AQU C3  C5  C 0 1 Y N N N N N -16.613 36.205 13.437 -0.682 -0.604 1.196  C3  A1AQU 7  
A1AQU C4  C6  C 0 1 Y N N N N N -15.845 35.072 13.262 0.695  -0.497 1.220  C4  A1AQU 8  
A1AQU C5  C7  C 0 1 Y N N N N N -15.583 34.624 11.978 1.423  -0.650 0.055  C5  A1AQU 9  
A1AQU C6  C8  C 0 1 N N N N N N -14.785 33.382 11.779 2.925  -0.534 0.086  C6  A1AQU 10 
A1AQU C1  C9  C 0 1 N N N N N N -19.186 40.058 13.393 -3.258 1.331  -1.425 C1  A1AQU 11 
A1AQU O1  O1  O 0 1 N N N N N N -17.339 38.741 14.748 -4.999 -0.100 0.003  O1  A1AQU 12 
A1AQU O2  O2  O 0 1 N N N N N N -19.430 37.712 14.470 -3.189 1.058  1.228  O2  A1AQU 13 
A1AQU S1  S1  S 0 1 N N N N N N -18.456 38.588 13.860 -3.667 0.388  0.070  S1  A1AQU 14 
A1AQU S2  S2  S 0 1 N N N N N N -16.017 31.959 9.219  5.738  0.090  0.066  S2  A1AQU 15 
A1AQU H10 H1  H 0 1 N N N N N N -14.250 33.175 8.426  4.899  2.232  -0.331 H10 A1AQU 16 
A1AQU H11 H2  H 0 1 N N N N N N -15.913 34.954 9.846  1.347  -1.033 -2.047 H11 A1AQU 17 
A1AQU H12 H3  H 0 1 N N N N N N -17.367 36.944 10.160 -1.106 -1.220 -2.104 H12 A1AQU 18 
A1AQU H9  H4  H 0 1 N N N N N N -13.258 33.893 10.485 2.629  1.536  -0.286 H9  A1AQU 19 
A1AQU H4  H5  H 0 1 N N N N N N -17.463 38.742 11.990 -3.145 -1.845 -0.110 H4  A1AQU 20 
A1AQU H5  H6  H 0 1 N N N N N N -16.799 36.579 14.433 -1.250 -0.484 2.106  H5  A1AQU 21 
A1AQU H6  H7  H 0 1 N N N N N N -15.453 34.541 14.117 1.203  -0.295 2.151  H6  A1AQU 22 
A1AQU H7  H8  H 0 1 N N N N N N -15.450 32.507 11.806 3.354  -1.164 -0.694 H7  A1AQU 23 
A1AQU H8  H9  H 0 1 N N N N N N -14.032 33.295 12.576 3.294  -0.857 1.059  H8  A1AQU 24 
A1AQU H2  H10 H 0 1 N N N N N N -19.575 40.574 14.283 -3.411 0.704  -2.303 H2  A1AQU 25 
A1AQU H1  H11 H 0 1 N N N N N N -18.440 40.696 12.896 -3.903 2.208  -1.488 H1  A1AQU 26 
A1AQU H3  H12 H 0 1 N N N N N N -20.014 39.852 12.698 -2.216 1.648  -1.381 H3  A1AQU 27 
# 
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 
A1AQU S2 C7  DOUB N N 1  
A1AQU C7 N2  SING N N 2  
A1AQU N2 C6  SING N N 3  
A1AQU C8 C9  DOUB Y N 4  
A1AQU C8 C5  SING Y N 5  
A1AQU C9 C2  SING Y N 6  
A1AQU C6 C5  SING N N 7  
A1AQU C5 C4  DOUB Y N 8  
A1AQU C2 N1  SING N N 9  
A1AQU C2 C3  DOUB Y N 10 
A1AQU N1 S1  SING N N 11 
A1AQU C4 C3  SING Y N 12 
A1AQU C1 S1  SING N N 13 
A1AQU S1 O2  DOUB N N 14 
A1AQU S1 O1  DOUB N N 15 
A1AQU C7 H10 SING N N 16 
A1AQU C8 H11 SING N N 17 
A1AQU C9 H12 SING N N 18 
A1AQU N2 H9  SING N N 19 
A1AQU N1 H4  SING N N 20 
A1AQU C3 H5  SING N N 21 
A1AQU C4 H6  SING N N 22 
A1AQU C6 H7  SING N N 23 
A1AQU C6 H8  SING N N 24 
A1AQU C1 H2  SING N N 25 
A1AQU C1 H1  SING N N 26 
A1AQU C1 H3  SING N N 27 
# 
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 
A1AQU SMILES           ACDLabs              12.01 "O=S(C)(=O)Nc1ccc(cc1)CNC=S"                                                               
A1AQU InChI            InChI                1.06  "InChI=1S/C9H12N2O2S2/c1-15(12,13)11-9-4-2-8(3-5-9)6-10-7-14/h2-5,7,11H,6H2,1H3,(H,10,14)" 
A1AQU InChIKey         InChI                1.06  UYZBHSQAOCSARR-UHFFFAOYSA-N                                                                
A1AQU SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)Nc1ccc(CNC=S)cc1"                                                             
A1AQU SMILES           CACTVS               3.385 "C[S](=O)(=O)Nc1ccc(CNC=S)cc1"                                                             
A1AQU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)Nc1ccc(cc1)CNC=S"                                                               
A1AQU SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)Nc1ccc(cc1)CNC=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 
A1AQU "SYSTEMATIC NAME" ACDLabs              12.01 "N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide"     
A1AQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[[4-(methylsulfonylamino)phenyl]methyl]methanethioamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AQU 
_pdbx_chem_comp_synonyms.name         "N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide bound form" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_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 
A1AQU "Create component" 2024-05-03 RCSB 
A1AQU "Initial release"  2024-07-24 RCSB 
A1AQU "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AQU 
_pdbx_chem_comp_pcm.modified_residue_id                PRO 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C7 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   N 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
