data_9UW
# 
_chem_comp.id                                    9UW 
_chem_comp.name                                  2-sulfanylideneimidazol-4-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H2 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-14 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        114.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9UW 
_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        5OHA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9UW O7 O1 O 0 1 N N N 21.440 16.114 -7.492 -2.645 -0.716 -0.002 O7 9UW 1 
9UW C7 C1 C 0 1 N N N 22.480 16.873 -7.573 -1.539 -0.214 -0.001 C7 9UW 2 
9UW C1 C2 C 0 1 N N N 22.698 18.085 -6.714 -1.209 1.233  0.000  C1 9UW 3 
9UW N2 N1 N 0 1 N N N 24.028 18.507 -7.212 0.091  1.312  0.001  N2 9UW 4 
9UW C8 C3 C 0 1 N N N 24.361 17.549 -8.103 0.620  0.078  -0.000 C8 9UW 5 
9UW N1 N2 N 0 1 N N N 23.488 16.525 -8.407 -0.349 -0.855 0.004  N1 9UW 6 
9UW S8 S1 S 0 1 N N N 25.917 17.648 -8.975 2.297  -0.261 -0.001 S8 9UW 7 
9UW H1 H1 H 0 1 N N N 22.068 18.522 -5.954 -1.908 2.057  0.001  H1 9UW 8 
9UW H2 H2 H 0 1 N N N 23.573 15.761 -9.046 -0.217 -1.816 0.004  H2 9UW 9 
# 
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 
9UW S8 C8 DOUB N N 1 
9UW N1 C8 SING N N 2 
9UW N1 C7 SING N N 3 
9UW C8 N2 SING N N 4 
9UW C7 O7 DOUB N N 5 
9UW C7 C1 SING N N 6 
9UW N2 C1 DOUB N N 7 
9UW C1 H1 SING N N 8 
9UW N1 H2 SING N N 9 
# 
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 
9UW InChI            InChI                1.03  "InChI=1S/C3H2N2OS/c6-2-1-4-3(7)5-2/h1H,(H,5,6,7)" 
9UW InChIKey         InChI                1.03  KAKLKODZMNCHIC-UHFFFAOYSA-N                        
9UW SMILES_CANONICAL CACTVS               3.385 "O=C1NC(=S)N=C1"                                   
9UW SMILES           CACTVS               3.385 "O=C1NC(=S)N=C1"                                   
9UW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=NC(=S)NC1=O"                                   
9UW SMILES           "OpenEye OEToolkits" 2.0.6 "C1=NC(=S)NC1=O"                                   
# 
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 
9UW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-sulfanylideneimidazol-4-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9UW "Create component" 2017-07-14 EBI  
9UW "Initial release"  2018-10-10 RCSB 
#