data_QHE
#

_chem_comp.id                                   QHE
_chem_comp.name                                 "3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H11 N3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-17
_chem_comp.pdbx_modified_date                   2020-07-24
_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                       229.301
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QHE
_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       6ZF9
_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
QHE  N1   N1   N  0  1  Y  N  N  33.740  16.869  -0.732  -3.085  -0.952   0.099  N1   QHE   1  
QHE  C4   C1   C  0  1  Y  N  N  31.251  14.776  -2.551  -0.688   2.121  -0.056  C4   QHE   2  
QHE  C5   C2   C  0  1  Y  N  N  30.689  15.499  -1.569  -0.182   0.886   0.033  C5   QHE   3  
QHE  C6   C3   C  0  1  Y  N  N  29.253  15.474  -1.176   1.279   0.664   0.074  C6   QHE   4  
QHE  C7   C4   C  0  1  Y  N  N  28.264  15.740  -2.121   2.062   0.945  -1.046  C7   QHE   5  
QHE  C8   C5   C  0  1  Y  N  N  26.926  15.657  -1.779   3.425   0.736  -1.001  C8   QHE   6  
QHE  C10  C6   C  0  1  Y  N  N  27.519  15.032   0.425   3.246  -0.024   1.269  C10  QHE   7  
QHE  C    C7   C  0  1  N  N  N  30.976  18.996   1.680   0.689  -2.712  -1.157  C    QHE   8  
QHE  C1   C8   C  0  1  N  N  N  30.595  17.768   0.858   0.171  -2.430   0.255  C1   QHE   9  
QHE  C2   C9   C  0  1  Y  N  N  31.743  17.200   0.084  -1.052  -1.554   0.175  C2   QHE  10  
QHE  N2   N2   N  0  1  Y  N  N  31.633  16.239  -0.901  -1.062  -0.176   0.086  N2   QHE  11  
QHE  C3   C10  C  0  1  Y  N  N  32.931  16.085  -1.377  -2.385   0.152   0.040  C3   QHE  12  
QHE  N    N3   N  0  1  Y  N  N  32.991  17.578   0.194  -2.290  -1.960   0.179  N    QHE  13  
QHE  S    S1   S  0  1  Y  N  N  32.987  14.995  -2.688  -2.448   1.915  -0.075  S    QHE  14  
QHE  C11  C11  C  0  1  Y  N  N  28.864  15.134   0.103   1.882   0.180   1.236  C11  QHE  15  
QHE  C9   C12  C  0  1  Y  N  N  26.560  15.299  -0.509   4.016   0.250   0.153  C9   QHE  16  
QHE  H1   H1   H  0  1  N  N  N  30.687  14.120  -3.197  -0.139   3.049  -0.106  H1   QHE  17  
QHE  H2   H2   H  0  1  N  N  N  28.544  16.013  -3.128   1.603   1.324  -1.947  H2   QHE  18  
QHE  H3   H3   H  0  1  N  N  N  26.168  15.875  -2.516   4.033   0.952  -1.867  H3   QHE  19  
QHE  H4   H4   H  0  1  N  N  N  27.228  14.739   1.423   3.713  -0.399   2.167  H4   QHE  20  
QHE  H5   H5   H  0  1  N  N  N  30.092  19.363   2.223   1.521  -3.414  -1.105  H5   QHE  21  
QHE  H6   H6   H  0  1  N  N  N  31.762  18.725   2.400  -0.112  -3.141  -1.759  H6   QHE  22  
QHE  H7   H7   H  0  1  N  N  N  31.349  19.785   1.010   1.027  -1.781  -1.612  H7   QHE  23  
QHE  H8   H8   H  0  1  N  N  N  29.802  18.053   0.150  -0.087  -3.371   0.742  H8   QHE  24  
QHE  H9   H9   H  0  1  N  N  N  30.216  16.993   1.541   0.945  -1.923   0.831  H9   QHE  25  
QHE  H10  H10  H  0  1  N  N  N  29.612  14.946   0.859   1.281  -0.035   2.108  H10  QHE  26  
QHE  H11  H11  H  0  1  N  N  N  25.515  15.228  -0.247   5.083   0.089   0.183  H11  QHE  27  
#   #
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
QHE  S    C4   SING  Y  N   1  
QHE  S    C3   SING  Y  N   2  
QHE  C4   C5   DOUB  Y  N   3  
QHE  C7   C8   DOUB  Y  N   4  
QHE  C7   C6   SING  Y  N   5  
QHE  C8   C9   SING  Y  N   6  
QHE  C5   C6   SING  N  N   7  
QHE  C5   N2   SING  Y  N   8  
QHE  C3   N2   SING  Y  N   9  
QHE  C3   N1   DOUB  Y  N  10  
QHE  C6   C11  DOUB  Y  N  11  
QHE  N2   C2   SING  Y  N  12  
QHE  N1   N    SING  Y  N  13  
QHE  C9   C10  DOUB  Y  N  14  
QHE  C2   N    DOUB  Y  N  15  
QHE  C2   C1   SING  N  N  16  
QHE  C11  C10  SING  Y  N  17  
QHE  C1   C    SING  N  N  18  
QHE  C4   H1   SING  N  N  19  
QHE  C7   H2   SING  N  N  20  
QHE  C8   H3   SING  N  N  21  
QHE  C10  H4   SING  N  N  22  
QHE  C    H5   SING  N  N  23  
QHE  C    H6   SING  N  N  24  
QHE  C    H7   SING  N  N  25  
QHE  C1   H8   SING  N  N  26  
QHE  C1   H9   SING  N  N  27  
QHE  C11  H10  SING  N  N  28  
QHE  C9   H11  SING  N  N  29  
#   #
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
QHE  InChI             InChI                 1.03   "InChI=1S/C12H11N3S/c1-2-11-13-14-12-15(11)10(8-16-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3"  
QHE  InChIKey          InChI                 1.03   FMUKRZNURPLEIQ-UHFFFAOYSA-N  
QHE  SMILES_CANONICAL  CACTVS                3.385  "CCc1nnc2scc(n12)c3ccccc3"  
QHE  SMILES            CACTVS                3.385  "CCc1nnc2scc(n12)c3ccccc3"  
QHE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1nnc2n1c(cs2)c3ccccc3"  
QHE  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1nnc2n1c(cs2)c3ccccc3"  
#
_pdbx_chem_comp_identifier.comp_id          QHE
_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       "3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QHE  "Create component"  2020-06-17  PDBE  
QHE  "Initial release"   2020-07-29  RCSB  
##
