data_UHJ
#

_chem_comp.id                                   UHJ
_chem_comp.name                                 "N-[4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}pyridin-3-yl)phenyl]methanesulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H14 N4 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-11-08
_chem_comp.pdbx_modified_date                   2020-12-04
_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                       374.437
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UHJ
_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       6UX9
_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
UHJ  C01   C1   C  0  1  N  N  N  15.684  -10.907   -5.110   4.843  -1.597  -1.826  C01   UHJ   1  
UHJ  C06   C2   C  0  1  Y  N  N  14.112   -8.747   -7.422   3.271  -0.187   0.645  C06   UHJ   2  
UHJ  C07   C3   C  0  1  Y  N  N  12.973   -8.662   -8.187   3.223   1.191   0.817  C07   UHJ   3  
UHJ  C08   C4   C  0  1  Y  N  N  12.148   -7.566   -8.090   2.030   1.865   0.664  C08   UHJ   4  
UHJ  C09   C5   C  0  1  Y  N  N  12.521   -6.556   -7.223   0.871   1.162   0.338  C09   UHJ   5  
UHJ  C10   C6   C  0  1  Y  N  N  13.674   -6.624   -6.450   0.921  -0.221   0.166  C10   UHJ   6  
UHJ  C11   C7   C  0  1  Y  N  N  14.524   -7.735   -6.551   2.116  -0.890   0.320  C11   UHJ   7  
UHJ  C12   C8   C  0  1  Y  N  N  11.643   -5.323   -7.223  -0.415   1.884   0.174  C12   UHJ   8  
UHJ  C13   C9   C  0  1  Y  N  N  10.362   -5.316   -7.679  -1.580   1.189  -0.147  C13   UHJ   9  
UHJ  C14   C10  C  0  1  Y  N  N   9.653   -4.118   -7.682  -2.767   1.919  -0.290  C14   UHJ  10  
UHJ  C15   C11  C  0  1  N  N  N   8.209   -4.057   -8.162  -4.027   1.239  -0.627  C15   UHJ  11  
UHJ  C16   C12  C  0  1  N  N  N   7.837   -4.494   -9.361  -4.199  -0.067  -0.307  C16   UHJ  12  
UHJ  C18   C13  C  0  1  N  N  N   7.542   -5.560  -11.740  -4.147  -2.539   0.525  C18   UHJ  13  
UHJ  C21   C14  C  0  1  N  N  N   6.443   -4.069   -9.927  -5.308  -0.947  -0.693  C21   UHJ  14  
UHJ  C23   C15  C  0  1  Y  N  N  10.261   -2.963   -7.249  -2.735   3.307  -0.106  C23   UHJ  15  
UHJ  C25   C16  C  0  1  Y  N  N  12.211   -4.123   -6.831  -0.475   3.267   0.344  C25   UHJ  16  
UHJ  N05   N1   N  0  1  N  N  N  14.816   -9.975   -7.640   4.481  -0.866   0.794  N05   UHJ  17  
UHJ  N19   N2   N  0  1  N  N  N   7.647   -6.171  -12.812  -3.911  -3.711   1.047  N19   UHJ  18  
UHJ  N20   N3   N  0  1  N  N  N   6.294   -4.740  -11.398  -5.227  -2.188  -0.242  N20   UHJ  19  
UHJ  N24   N4   N  0  1  Y  N  N  11.517   -2.998   -6.843  -1.610   3.921   0.196  N24   UHJ  20  
UHJ  O03   O1   O  0  1  N  N  N  16.840  -11.528   -7.371   6.698  -1.583   0.091  O03   UHJ  21  
UHJ  O04   O2   O  0  1  N  N  N  17.266   -9.468   -6.781   5.790   0.598  -0.643  O04   UHJ  22  
UHJ  O22   O3   O  0  1  N  N  N   5.612   -3.382   -9.425  -6.237  -0.563  -1.378  O22   UHJ  23  
UHJ  S02   S1   S  0  1  N  N  N  16.158  -10.396   -6.774   5.625  -0.793  -0.401  S02   UHJ  24  
UHJ  S17   S2   S  0  1  N  N  N   8.649   -5.446  -10.480  -3.129  -1.096   0.664  S17   UHJ  25  
UHJ  H013  H1   H  0  0  N  N  N  16.583  -11.185   -4.541   3.893  -1.109  -2.044  H013  UHJ  26  
UHJ  H011  H2   H  0  0  N  N  N  15.172  -10.076   -4.603   5.498  -1.519  -2.693  H011  UHJ  27  
UHJ  H012  H3   H  0  0  N  N  N  15.007  -11.772   -5.171   4.666  -2.649  -1.598  H012  UHJ  28  
UHJ  H071  H4   H  0  0  N  N  N  12.724   -9.462   -8.869   4.121   1.735   1.070  H071  UHJ  29  
UHJ  H081  H5   H  0  0  N  N  N  11.240   -7.497   -8.671   1.992   2.936   0.798  H081  UHJ  30  
UHJ  H101  H6   H  0  0  N  N  N  13.916   -5.820   -5.771   0.024  -0.767  -0.086  H101  UHJ  31  
UHJ  H111  H7   H  0  0  N  N  N  15.443   -7.804   -5.988   2.156  -1.961   0.187  H111  UHJ  32  
UHJ  H131  H8   H  0  0  N  N  N   9.901   -6.226   -8.034  -1.568   0.118  -0.282  H131  UHJ  33  
UHJ  H151  H9   H  0  0  N  N  N   7.459   -3.643   -7.504  -4.815   1.781  -1.129  H151  UHJ  34  
UHJ  H231  H12  H  0  0  N  N  N   9.714   -2.032   -7.241  -3.644   3.881  -0.214  H231  UHJ  35  
UHJ  H251  H13  H  0  0  N  N  N  13.242   -4.106   -6.509   0.423   3.812   0.596  H251  UHJ  36  
UHJ  H051  H14  H  0  0  N  N  N  14.150  -10.706   -7.493   4.653  -1.382   1.598  H051  UHJ  37  
UHJ  H191  H15  H  0  0  N  N  N   8.525   -6.643  -12.890  -3.112  -3.854   1.577  H191  UHJ  38  
UHJ  H201  H17  H  0  0  N  N  N   5.500   -4.633  -11.996  -5.920  -2.835  -0.447  H201  UHJ  39  
#   #
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
UHJ  N19  C18   DOUB  N  N   1  
UHJ  C18  N20   SING  N  N   2  
UHJ  C18  S17   SING  N  N   3  
UHJ  N20  C21   SING  N  N   4  
UHJ  S17  C16   SING  N  N   5  
UHJ  C21  O22   DOUB  N  N   6  
UHJ  C21  C16   SING  N  N   7  
UHJ  C16  C15   DOUB  N  Z   8  
UHJ  C07  C08   DOUB  Y  N   9  
UHJ  C07  C06   SING  Y  N  10  
UHJ  C15  C14   SING  N  N  11  
UHJ  C08  C09   SING  Y  N  12  
UHJ  C14  C13   DOUB  Y  N  13  
UHJ  C14  C23   SING  Y  N  14  
UHJ  C13  C12   SING  Y  N  15  
UHJ  N05  C06   SING  N  N  16  
UHJ  N05  S02   SING  N  N  17  
UHJ  C06  C11   DOUB  Y  N  18  
UHJ  O03  S02   DOUB  N  N  19  
UHJ  C23  N24   DOUB  Y  N  20  
UHJ  C12  C09   SING  N  N  21  
UHJ  C12  C25   DOUB  Y  N  22  
UHJ  C09  C10   DOUB  Y  N  23  
UHJ  N24  C25   SING  Y  N  24  
UHJ  O04  S02   DOUB  N  N  25  
UHJ  S02  C01   SING  N  N  26  
UHJ  C11  C10   SING  Y  N  27  
UHJ  C01  H013  SING  N  N  28  
UHJ  C01  H011  SING  N  N  29  
UHJ  C01  H012  SING  N  N  30  
UHJ  C07  H071  SING  N  N  31  
UHJ  C08  H081  SING  N  N  32  
UHJ  C10  H101  SING  N  N  33  
UHJ  C11  H111  SING  N  N  34  
UHJ  C13  H131  SING  N  N  35  
UHJ  C15  H151  SING  N  N  36  
UHJ  C23  H231  SING  N  N  37  
UHJ  C25  H251  SING  N  N  38  
UHJ  N05  H051  SING  N  N  39  
UHJ  N19  H191  SING  N  N  40  
UHJ  N20  H201  SING  N  N  41  
#   #
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
UHJ  SMILES            ACDLabs               12.01  "CS(Nc1ccc(cc1)c2cncc(c2)[C@H]=C3C(=O)N/C(S3)=N)(=O)=O"  
UHJ  InChI             InChI                 1.03   "InChI=1S/C16H14N4O3S2/c1-25(22,23)20-13-4-2-11(3-5-13)12-6-10(8-18-9-12)7-14-15(21)19-16(17)24-14/h2-9,20H,1H3,(H2,17,19,21)/b14-7-"  
UHJ  InChIKey          InChI                 1.03   AGHDPPGOJJYURV-AUWJEWJLSA-N  
UHJ  SMILES_CANONICAL  CACTVS                3.385  "C[S](=O)(=O)Nc1ccc(cc1)c2cncc(/C=C/3SC(=N)NC/3=O)c2"  
UHJ  SMILES            CACTVS                3.385  "C[S](=O)(=O)Nc1ccc(cc1)c2cncc(C=C3SC(=N)NC3=O)c2"  
UHJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C/1\NC(=O)/C(=C/c2cc(cnc2)c3ccc(cc3)NS(=O)(=O)C)/S1"  
UHJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CS(=O)(=O)Nc1ccc(cc1)c2cc(cnc2)C=C3C(=O)NC(=N)S3"  
#   #
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
UHJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}pyridin-3-yl)phenyl]methanesulfonamide"  
UHJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[4-[5-[(~{Z})-(2-azanylidene-4-oxidanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridin-3-yl]phenyl]methanesulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UHJ  "Create component"  2019-11-08  RCSB  
UHJ  "Initial release"   2020-12-09  RCSB  
##
