data_A4O
# 
_chem_comp.id                                    A4O 
_chem_comp.name                                  "N-(2,4-dihydroxybenzylidene)-thiosemicarbazone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-24 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        211.241 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A4O 
_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        7QCJ 
_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 
A4O N1 N1  N 0 1 N N N 58.992 31.477 -6.445  -2.372 0.700  0.002  N1 A4O 1  
A4O C2 C1  C 0 1 Y N N 56.879 32.620 -9.124  1.327  0.706  0.004  C2 A4O 2  
A4O C4 C2  C 0 1 Y N N 55.716 33.057 -11.212 2.952  -1.073 0.000  C4 A4O 3  
A4O C5 C3  C 0 1 Y N N 55.656 34.409 -10.911 3.972  -0.133 0.009  C5 A4O 4  
A4O C6 C4  C 0 1 N N N 57.508 31.706 -8.168  -0.078 1.152  0.007  C6 A4O 5  
A4O N2 N2  N 0 1 N N N 60.334 33.229 -6.171  -3.078 -1.525 -0.012 N2 A4O 6  
A4O C7 C5  C 0 1 N N N 59.982 32.089 -5.765  -3.367 -0.208 -0.006 C7 A4O 7  
A4O C  C6  C 0 1 Y N N 56.223 34.871 -9.734  3.673  1.224  0.010  C  A4O 8  
A4O C1 C7  C 0 1 Y N N 56.839 33.986 -8.867  2.361  1.645  0.012  C1 A4O 9  
A4O C3 C8  C 0 1 Y N N 56.320 32.162 -10.336 1.631  -0.663 -0.002 C3 A4O 10 
A4O N  N3  N 0 1 N N N 58.111 32.237 -7.171  -1.036 0.276  -0.001 N  A4O 11 
A4O O  O1  O 0 1 N N N 54.987 35.332 -11.674 5.268  -0.540 0.012  O  A4O 12 
A4O O1 O2  O 0 1 N N N 56.450 30.878 -10.709 0.631  -1.583 -0.010 O1 A4O 13 
A4O S  S1  S 0 1 N N N 60.716 31.313 -4.475  -4.999 0.310  -0.010 S  A4O 14 
A4O H6 H1  H 0 1 N N N 58.901 30.481 -6.420  -2.580 1.648  0.006  H6 A4O 15 
A4O H2 H2  H 0 1 N N N 55.289 32.695 -12.136 3.190  -2.127 -0.000 H2 A4O 16 
A4O H5 H3  H 0 1 N N N 57.465 30.635 -8.298  -0.309 2.207  0.016  H5 A4O 17 
A4O H7 H5  H 0 1 N N N 61.083 33.712 -5.718  -2.154 -1.818 -0.010 H7 A4O 18 
A4O H8 H6  H 0 1 N N N 59.864 33.651 -6.946  -3.795 -2.179 -0.018 H8 A4O 19 
A4O H  H7  H 0 1 N N N 56.184 35.923 -9.493  4.471  1.952  0.017  H  A4O 20 
A4O H1 H8  H 0 1 N N N 57.301 34.366 -7.968  2.132  2.701  0.021  H1 A4O 21 
A4O H3 H10 H 0 1 N N N 55.078 36.193 -11.283 5.647  -0.654 -0.870 H3 A4O 22 
A4O H4 H11 H 0 1 N N N 56.877 30.388 -10.016 0.339  -1.853 0.871  H4 A4O 23 
# 
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 
A4O O  C5 SING N N 1  
A4O C4 C5 DOUB Y N 2  
A4O C4 C3 SING Y N 3  
A4O C5 C  SING Y N 4  
A4O O1 C3 SING N N 5  
A4O C3 C2 DOUB Y N 6  
A4O C  C1 DOUB Y N 7  
A4O C2 C1 SING Y N 8  
A4O C2 C6 SING N N 9  
A4O C6 N  DOUB N E 10 
A4O N  N1 SING N N 11 
A4O N1 C7 SING N N 12 
A4O N2 C7 SING N N 13 
A4O C7 S  DOUB N N 14 
A4O N1 H6 SING N N 15 
A4O C4 H2 SING N N 16 
A4O C6 H5 SING N N 17 
A4O N2 H7 SING N N 18 
A4O N2 H8 SING N N 19 
A4O C  H  SING N N 20 
A4O C1 H1 SING N N 21 
A4O O  H3 SING N N 22 
A4O O1 H4 SING N N 23 
# 
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 
A4O InChI            InChI                1.06  "InChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)3-7(5)13/h1-4,12-13H,(H3,9,11,14)/b10-4+" 
A4O InChIKey         InChI                1.06  DZTQPWJXTVXKJK-ONNFQVAWSA-N                                                              
A4O SMILES_CANONICAL CACTVS               3.385 "NC(=S)N/N=C/c1ccc(O)cc1O"                                                               
A4O SMILES           CACTVS               3.385 "NC(=S)NN=Cc1ccc(O)cc1O"                                                                 
A4O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1O)O)/C=N/NC(=S)N"                                                             
A4O SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1O)O)C=NNC(=S)N"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A4O 
_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        "1-[(~{E})-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A4O 
_pdbx_chem_comp_synonyms.name         "1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea" 
_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 
A4O "Create component"  2021-11-24 PDBE 
A4O "Modify name"       2022-01-13 PDBE 
A4O "Initial release"   2022-03-16 RCSB 
A4O "Modify descriptor" 2022-08-22 RCSB 
# 
