data_A5I
# 
_chem_comp.id                                    A5I 
_chem_comp.name                                  "N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[(E)-(3,5-dimethoxy-4-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                        255.294 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A5I 
_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        7QCH 
_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 
A5I N1  N1  N 0 1 N N N 59.014 31.603 -6.637  -3.128 0.817  0.005  N1  A5I 1  
A5I C7  C1  C 0 1 N N N 60.097 31.924 -5.889  -4.183 -0.022 0.003  C7  A5I 2  
A5I C8  C2  C 0 1 N N N 54.782 32.024 -12.350 1.100  -3.492 -0.005 C8  A5I 3  
A5I N2  N2  N 0 1 N N N 60.493 33.246 -5.890  -3.984 -1.355 0.003  N2  A5I 4  
A5I C9  C3  C 0 1 N N N 56.268 37.135 -7.540  3.727  3.173  -0.000 C9  A5I 5  
A5I O1  O1  O 0 1 N N N 54.686 36.057 -11.255 4.413  -0.947 -0.018 O1  A5I 6  
A5I C1  C4  C 0 1 Y N N 55.430 35.166 -10.560 3.147  -0.448 -0.014 C1  A5I 7  
A5I C5  C5  C 0 1 Y N N 56.772 34.617 -8.597  1.658  1.438  -0.002 C5  A5I 8  
A5I C6  C6  C 0 1 N N N 57.660 32.304 -8.295  -0.809 1.111  0.001  C6  A5I 9  
A5I C4  C7  C 0 1 Y N N 56.906 33.301 -9.047  0.563  0.570  -0.004 C4  A5I 10 
A5I C3  C8  C 0 1 Y N N 56.312 32.918 -10.259 0.771  -0.812 -0.004 C3  A5I 11 
A5I C2  C9  C 0 1 Y N N 55.599 33.822 -10.981 2.059  -1.316 -0.009 C2  A5I 12 
A5I N   N3  N 0 1 N N N 58.252 32.597 -7.201  -1.824 0.303  -0.000 N   A5I 13 
A5I C   C10 C 0 1 Y N N 56.047 35.528 -9.322  2.943  0.928  -0.008 C   A5I 14 
A5I O   O2  O 0 1 N N N 54.870 33.452 -12.110 2.262  -2.660 -0.010 O   A5I 15 
A5I O2  O3  O 0 1 N N N 55.805 36.818 -8.891  4.009  1.773  -0.006 O2  A5I 16 
A5I S   S1  S 0 1 N N N 60.882 30.679 -5.048  -5.776 0.605  0.002  S   A5I 17 
A5I H3  H1  H 0 1 N N N 58.770 30.644 -6.778  -3.271 1.776  0.005  H3  A5I 18 
A5I H8  H2  H 0 1 N N N 54.190 31.840 -13.259 1.403  -4.539 -0.006 H8  A5I 19 
A5I H6  H3  H 0 1 N N N 55.793 31.611 -12.482 0.509  -3.286 0.887  H6  A5I 20 
A5I H7  H4  H 0 1 N N N 54.297 31.537 -11.491 0.502  -3.286 -0.893 H7  A5I 21 
A5I H4  H5  H 0 1 N N N 61.298 33.527 -5.367  -3.081 -1.711 0.004  H4  A5I 22 
A5I H5  H6  H 0 1 N N N 59.975 33.923 -6.413  -4.743 -1.959 0.002  H5  A5I 23 
A5I H12 H7  H 0 1 N N N 56.024 38.181 -7.304  3.150  3.432  -0.888 H12 A5I 24 
A5I H10 H8  H 0 1 N N N 55.771 36.471 -6.817  3.154  3.424  0.892  H10 A5I 25 
A5I H11 H9  H 0 1 N N N 57.357 36.991 -7.482  4.663  3.732  0.000  H11 A5I 26 
A5I H9  H10 H 0 1 N N N 54.699 36.896 -10.810 4.780  -1.095 0.864  H9  A5I 27 
A5I H1  H11 H 0 1 N N N 57.242 34.919 -7.673  1.500  2.507  0.002  H1  A5I 28 
A5I H2  H12 H 0 1 N N N 57.719 31.294 -8.672  -0.968 2.179  0.006  H2  A5I 29 
A5I H   H13 H 0 1 N N N 56.421 31.905 -10.618 -0.073 -1.485 -0.005 H   A5I 30 
# 
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 
A5I C8 O   SING N N 1  
A5I O  C2  SING N N 2  
A5I O1 C1  SING N N 3  
A5I C2 C1  DOUB Y N 4  
A5I C2 C3  SING Y N 5  
A5I C1 C   SING Y N 6  
A5I C3 C4  DOUB Y N 7  
A5I C  O2  SING N N 8  
A5I C  C5  DOUB Y N 9  
A5I C4 C5  SING Y N 10 
A5I C4 C6  SING N N 11 
A5I O2 C9  SING N N 12 
A5I C6 N   DOUB N E 13 
A5I N  N1  SING N N 14 
A5I N1 C7  SING N N 15 
A5I N2 C7  SING N N 16 
A5I C7 S   DOUB N N 17 
A5I N1 H3  SING N N 18 
A5I C8 H8  SING N N 19 
A5I C8 H6  SING N N 20 
A5I C8 H7  SING N N 21 
A5I N2 H4  SING N N 22 
A5I N2 H5  SING N N 23 
A5I C9 H12 SING N N 24 
A5I C9 H10 SING N N 25 
A5I C9 H11 SING N N 26 
A5I O1 H9  SING N N 27 
A5I C5 H1  SING N N 28 
A5I C6 H2  SING N N 29 
A5I C3 H   SING N N 30 
# 
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 
A5I InChI            InChI                1.06  "InChI=1S/C10H13N3O3S/c1-15-7-3-6(5-12-13-10(11)17)4-8(16-2)9(7)14/h3-5,14H,1-2H3,(H3,11,13,17)/b12-5+" 
A5I InChIKey         InChI                1.06  VQIQQYLIOAABJK-LFYBBSHMSA-N                                                                             
A5I SMILES_CANONICAL CACTVS               3.385 "COc1cc(\C=N\NC(N)=S)cc(OC)c1O"                                                                         
A5I SMILES           CACTVS               3.385 "COc1cc(C=NNC(N)=S)cc(OC)c1O"                                                                           
A5I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1O)OC)/C=N/NC(=S)N"                                                                         
A5I SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1O)OC)C=NNC(=S)N"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A5I 
_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})-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A5I 
_pdbx_chem_comp_synonyms.name         "1-[(E)-(3,5-dimethoxy-4-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 
A5I "Create component"  2021-11-24 PDBE 
A5I "Initial release"   2022-03-16 RCSB 
A5I "Modify descriptor" 2022-08-22 RCSB 
# 
