data_UKV
#

_chem_comp.id                                   UKV
_chem_comp.name                                 "(5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H9 N O2 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-20
_chem_comp.pdbx_modified_date                   2020-06-05
_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                       251.325
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UKV
_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       6X1Y
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
UKV  CAA  C1   C  0  1  N  N  N  -30.375  459.252  -100.478   4.402   2.448  -0.350  CAA  UKV   1  
UKV  CAD  C2   C  0  1  N  N  N  -28.499  455.624  -103.335   0.112  -1.900  -0.067  CAD  UKV   2  
UKV  CAE  C3   C  0  1  Y  N  N  -30.727  454.538  -100.647   3.789  -1.489   0.553  CAE  UKV   3  
UKV  CAF  C4   C  0  1  Y  N  N  -29.862  454.555  -101.732   2.539  -2.063   0.454  CAF  UKV   4  
UKV  CAG  C5   C  0  1  Y  N  N  -31.093  455.727  -100.031   3.967  -0.153   0.245  CAG  UKV   5  
UKV  CAH  C6   C  0  1  Y  N  N  -29.734  456.937  -101.603   1.630   0.059  -0.270  CAH  UKV   6  
UKV  CAL  C7   C  0  1  Y  N  N  -29.364  455.750  -102.237   1.447  -1.293   0.041  CAL  UKV   7  
UKV  CAM  C8   C  0  1  Y  N  N  -30.601  456.934  -100.512   2.891   0.621  -0.172  CAM  UKV   8  
UKV  CAN  C9   C  0  1  N  N  N  -27.099  456.416  -105.025  -2.388  -1.513  -0.282  CAN  UKV   9  
UKV  CAO  C10  C  0  1  N  N  N  -27.036  458.653  -105.067  -2.851   0.708   0.091  CAO  UKV  10  
UKV  CAP  C11  C  0  1  N  N  N  -27.924  456.643  -103.997  -0.994  -1.116  -0.045  CAP  UKV  11  
UKV  NAI  N1   N  0  1  N  N  N  -26.596  457.517  -105.616  -3.270  -0.530  -0.196  NAI  UKV  12  
UKV  OAB  O1   O  0  1  N  N  N  -26.802  455.281  -105.393  -2.708  -2.657  -0.544  OAB  UKV  13  
UKV  OAJ  O2   O  0  1  N  N  N  -30.971  458.092   -99.889   3.074   1.933  -0.474  OAJ  UKV  14  
UKV  SAC  S1   S  0  1  N  N  N  -26.595  460.242  -105.583  -3.829   2.104   0.246  SAC  UKV  15  
UKV  SAK  S2   S  0  1  N  N  N  -28.055  458.309  -103.833  -1.090   0.627   0.279  SAK  UKV  16  
UKV  H1   H1   H  0  1  N  N  N  -30.708  460.150   -99.937   4.742   2.333   0.679  H1   UKV  17  
UKV  H2   H2   H  0  1  N  N  N  -29.280  459.172  -100.417   5.068   1.899  -1.016  H2   UKV  18  
UKV  H3   H3   H  0  1  N  N  N  -30.679  459.325  -101.533   4.409   3.504  -0.620  H3   UKV  19  
UKV  H4   H4   H  0  1  N  N  N  -28.277  454.624  -103.677   0.013  -2.971  -0.163  H4   UKV  20  
UKV  H6   H6   H  0  1  N  N  N  -31.116  453.599  -100.282   4.630  -2.083   0.877  H6   UKV  21  
UKV  H7   H7   H  0  1  N  N  N  -29.571  453.622  -102.192   2.403  -3.107   0.696  H7   UKV  22  
UKV  H8   H8   H  0  1  N  N  N  -31.758  455.714   -99.180   4.948   0.292   0.328  H8   UKV  23  
UKV  H9   H9   H  0  1  N  N  N  -29.341  457.876  -101.965   0.793   0.659  -0.595  H9   UKV  24  
UKV  H10  H10  H  0  1  N  N  N  -25.959  457.487  -106.386  -4.213  -0.706  -0.339  H10  UKV  25  
#   #
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
UKV  NAI  CAO  SING  N  N   1  
UKV  NAI  CAN  SING  N  N   2  
UKV  SAC  CAO  DOUB  N  N   3  
UKV  OAB  CAN  DOUB  N  N   4  
UKV  CAO  SAK  SING  N  N   5  
UKV  CAN  CAP  SING  N  N   6  
UKV  CAP  SAK  SING  N  N   7  
UKV  CAP  CAD  DOUB  N  Z   8  
UKV  CAD  CAL  SING  N  N   9  
UKV  CAL  CAF  DOUB  Y  N  10  
UKV  CAL  CAH  SING  Y  N  11  
UKV  CAF  CAE  SING  Y  N  12  
UKV  CAH  CAM  DOUB  Y  N  13  
UKV  CAE  CAG  DOUB  Y  N  14  
UKV  CAM  CAG  SING  Y  N  15  
UKV  CAM  OAJ  SING  N  N  16  
UKV  CAA  OAJ  SING  N  N  17  
UKV  CAA  H1   SING  N  N  18  
UKV  CAA  H2   SING  N  N  19  
UKV  CAA  H3   SING  N  N  20  
UKV  CAD  H4   SING  N  N  21  
UKV  CAE  H6   SING  N  N  22  
UKV  CAF  H7   SING  N  N  23  
UKV  CAG  H8   SING  N  N  24  
UKV  CAH  H9   SING  N  N  25  
UKV  NAI  H10  SING  N  N  26  
#   #
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
UKV  SMILES            ACDLabs               12.01  "COc2cccc([C@H]=C1C(NC(S1)=S)=O)c2"  
UKV  InChI             InChI                 1.03   "InChI=1S/C11H9NO2S2/c1-14-8-4-2-3-7(5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6-"  
UKV  InChIKey          InChI                 1.03   ZXBRDIMYFRPBGK-TWGQIWQCSA-N  
UKV  SMILES_CANONICAL  CACTVS                3.385  "COc1cccc(c1)/C=C/2SC(=S)NC/2=O"  
UKV  SMILES            CACTVS                3.385  "COc1cccc(c1)C=C2SC(=S)NC2=O"  
UKV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cccc(c1)/C=C\2/C(=O)NC(=S)S2"  
UKV  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cccc(c1)C=C2C(=O)NC(=S)S2"  
#   #
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
UKV  "SYSTEMATIC NAME"  ACDLabs               12.01  "(5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one"  
UKV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(5~{Z})-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-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
UKV  "Create component"  2020-05-20  RCSB  
UKV  "Initial release"   2020-06-10  RCSB  
##
