data_A1AQT
# 
_chem_comp.id                                    A1AQT 
_chem_comp.name                                  "N-[2-(4-sulfamoylphenyl)ethyl]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                         "4-(2-isothiocyanatoethyl)benzenesulfonamide 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                     A1AQT 
_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        9BNR 
_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 
A1AQT C6  C1  C 0 1 N N N N N N -41.985 23.223 14.051 2.964  -0.389 -0.001 C6  A1AQT 1  
A1AQT C2  C2  C 0 1 Y N N N N N -44.211 26.624 15.106 -1.380 -0.472 1.194  C2  A1AQT 2  
A1AQT O2  O1  O 0 1 N N N N N N -45.312 29.486 15.777 -4.259 -0.075 1.242  O2  A1AQT 3  
A1AQT C4  C3  C 0 1 Y N N N N N -42.394 25.071 15.645 0.591  -1.109 -0.006 C4  A1AQT 4  
A1AQT C7  C4  C 0 1 N N N N N N -42.417 23.584 11.638 5.365  0.031  0.002  C7  A1AQT 5  
A1AQT C5  C5  C 0 1 N N N N N N -41.447 24.017 15.214 2.019  -1.592 -0.008 C5  A1AQT 6  
A1AQT C8  C6  C 0 1 Y N N N N N -42.441 25.649 16.928 -0.063 -0.880 -1.202 C8  A1AQT 7  
A1AQT C1  C7  C 0 1 Y N N N N N -44.283 27.200 16.362 -2.031 -0.233 -0.002 C1  A1AQT 8  
A1AQT C3  C8  C 0 1 Y N N N N N -43.318 25.631 14.761 -0.069 -0.910 1.192  C3  A1AQT 9  
A1AQT C9  C9  C 0 1 Y N N N N N -43.341 26.655 17.263 -1.372 -0.437 -1.201 C9  A1AQT 10 
A1AQT O1  O2  O 0 1 N N N N N N -46.705 27.905 16.969 -4.251 -0.038 -1.257 O1  A1AQT 11 
A1AQT N1  N1  N 0 1 N N N N N N -44.932 29.117 18.189 -3.659 1.986  0.024  N1  A1AQT 12 
A1AQT N2  N2  N 0 1 N N N N N N -41.758 23.901 12.744 4.352  -0.859 -0.003 N2  A1AQT 13 
A1AQT S1  S1  S 0 1 N N N N N N -45.425 28.470 16.750 -3.700 0.331  -0.000 S1  A1AQT 14 
A1AQT S2  S2  S 0 1 N N N N N N -43.348 22.275 11.523 5.051  1.599  0.011  S2  A1AQT 15 
A1AQT H7  H1  H 0 1 N N N N N N -43.067 23.080 14.191 2.785  0.219  -0.888 H7  A1AQT 16 
A1AQT H8  H2  H 0 1 N N N N N N -41.486 22.243 14.032 2.785  0.209  0.892  H8  A1AQT 17 
A1AQT H3  H3  H 0 1 N N N N N N -44.897 26.974 14.349 -1.895 -0.313 2.129  H3  A1AQT 18 
A1AQT H10 H4  H 0 1 N N N N N N -42.326 24.231 10.778 6.387  -0.316 0.001  H10 A1AQT 19 
A1AQT H5  H5  H 0 1 N N N N N N -41.266 23.335 16.058 2.198  -2.190 -0.902 H5  A1AQT 20 
A1AQT H6  H6  H 0 1 N N N N N N -40.500 24.490 14.915 2.198  -2.200 0.878  H6  A1AQT 21 
A1AQT H11 H7  H 0 1 N N N N N N -41.751 25.298 17.681 0.449  -1.048 -2.138 H11 A1AQT 22 
A1AQT H4  H8  H 0 1 N N N N N N -43.335 25.264 13.745 0.439  -1.097 2.126  H4  A1AQT 23 
A1AQT H12 H9  H 0 1 N N N N N N -43.319 27.042 18.271 -1.883 -0.259 -2.135 H12 A1AQT 24 
A1AQT H1  H10 H 0 1 N N N N N N -44.998 28.424 18.907 -4.069 2.471  0.758  H1  A1AQT 25 
A1AQT H2  H11 H 0 1 N N N N N N -43.984 29.424 18.109 -3.224 2.471  -0.695 H2  A1AQT 26 
A1AQT H9  H12 H 0 1 N N N N N N -41.076 24.631 12.699 4.542  -1.810 -0.009 H9  A1AQT 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 
A1AQT S2 C7  DOUB N N 1  
A1AQT C7 N2  SING N N 2  
A1AQT N2 C6  SING N N 3  
A1AQT C6 C5  SING N N 4  
A1AQT C3 C2  DOUB Y N 5  
A1AQT C3 C4  SING Y N 6  
A1AQT C2 C1  SING Y N 7  
A1AQT C5 C4  SING N N 8  
A1AQT C4 C8  DOUB Y N 9  
A1AQT O2 S1  DOUB N N 10 
A1AQT C1 S1  SING N N 11 
A1AQT C1 C9  DOUB Y N 12 
A1AQT S1 O1  DOUB N N 13 
A1AQT S1 N1  SING N N 14 
A1AQT C8 C9  SING Y N 15 
A1AQT C6 H7  SING N N 16 
A1AQT C6 H8  SING N N 17 
A1AQT C2 H3  SING N N 18 
A1AQT C7 H10 SING N N 19 
A1AQT C5 H5  SING N N 20 
A1AQT C5 H6  SING N N 21 
A1AQT C8 H11 SING N N 22 
A1AQT C3 H4  SING N N 23 
A1AQT C9 H12 SING N N 24 
A1AQT N1 H1  SING N N 25 
A1AQT N1 H2  SING N N 26 
A1AQT N2 H9  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 
A1AQT SMILES           ACDLabs              12.01 "O=S(N)(=O)c1ccc(CCNC=S)cc1"                                                                       
A1AQT InChI            InChI                1.06  "InChI=1S/C9H12N2O2S2/c10-15(12,13)9-3-1-8(2-4-9)5-6-11-7-14/h1-4,7H,5-6H2,(H,11,14)(H2,10,12,13)" 
A1AQT InChIKey         InChI                1.06  PXYIEGXZIBMDCF-UHFFFAOYSA-N                                                                        
A1AQT SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(CCNC=S)cc1"                                                                     
A1AQT SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(CCNC=S)cc1"                                                                     
A1AQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC=S)S(=O)(=O)N"                                                                       
A1AQT SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC=S)S(=O)(=O)N"                                                                       
# 
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 
A1AQT "SYSTEMATIC NAME" ACDLabs              12.01 "N-[2-(4-sulfamoylphenyl)ethyl]methanethioamide"    
A1AQT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-(4-sulfamoylphenyl)ethyl]methanethioamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AQT 
_pdbx_chem_comp_synonyms.name         "4-(2-isothiocyanatoethyl)benzenesulfonamide 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 
A1AQT "Create component" 2024-05-03 RCSB 
A1AQT "Initial release"  2024-07-24 RCSB 
A1AQT "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AQT 
_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      ? 
# 
