data_EHQ
#

_chem_comp.id                                   EHQ
_chem_comp.name                                 "3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H12 N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-03-23
_chem_comp.pdbx_modified_date                   2019-06-21
_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                       240.261
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EHQ
_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       6G25
_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
EHQ  C5   C1   C  0  1  Y  N  N  -5.737   7.350  -21.915   2.566  -0.695  -0.485  C5   EHQ   1  
EHQ  C8   C2   C  0  1  Y  N  N  -3.704   8.065  -22.383   1.048  -1.370   0.947  C8   EHQ   2  
EHQ  C10  C3   C  0  1  Y  N  N  -3.235   6.935  -17.922  -0.612   2.788   0.028  C10  EHQ   3  
EHQ  N12  N1   N  0  1  Y  N  N  -1.874  11.720  -19.416  -3.616  -1.343  -0.586  N12  EHQ   4  
EHQ  C13  C4   C  0  1  N  N  N  -6.978   6.747  -21.293   3.427   0.087  -1.443  C13  EHQ   5  
EHQ  C15  C5   C  0  1  Y  N  N  -1.087  10.752  -18.955  -2.574  -1.375  -1.395  C15  EHQ   6  
EHQ  C17  C6   C  0  1  Y  N  N  -1.567   9.470  -18.765  -1.531  -0.487  -1.242  C17  EHQ   7  
EHQ  N9   N2   N  0  1  Y  N  N  -3.780   5.771  -18.215   0.614   3.308   0.231  N9   EHQ   8  
EHQ  C18  C7   C  0  1  Y  N  N  -3.676  10.221  -19.650  -2.710   0.454   0.624  C18  EHQ   9  
EHQ  C11  C8   C  0  1  Y  N  N  -2.893   9.185  -19.122  -1.588   0.456  -0.211  C11  EHQ  10  
EHQ  C1   C9   C  0  1  Y  N  N  -4.065   7.068  -20.004   0.882   1.122   0.174  C1   EHQ  11  
EHQ  C14  C10  C  0  1  N  N  N  -2.241   8.422  -22.311  -0.125  -1.440   1.890  C14  EHQ  12  
EHQ  C2   C11  C  0  1  Y  N  N  -4.489   7.483  -21.355   1.477  -0.237   0.200  C2   EHQ  13  
EHQ  C16  C12  C  0  1  Y  N  N  -3.138  11.494  -19.760  -3.709  -0.470   0.400  C16  EHQ  14  
EHQ  N7   N3   N  0  1  Y  N  N  -4.279   5.828  -19.508   1.533   2.255   0.320  N7   EHQ  15  
EHQ  C3   C13  C  0  1  Y  N  N  -3.385   7.792  -19.028  -0.490   1.430  -0.008  C3   EHQ  16  
EHQ  N4   N4   N  0  1  Y  N  N  -4.502   8.210  -23.398   1.865  -2.336   0.646  N4   EHQ  17  
EHQ  O6   O1   O  0  1  Y  N  N  -5.636   7.819  -23.154   2.712  -1.982  -0.140  O6   EHQ  18  
EHQ  H1   H1   H  0  1  N  N  N  -2.754   7.189  -16.989  -1.530   3.347  -0.082  H1   EHQ  19  
EHQ  H2   H2   H  0  1  N  N  N  -7.797   6.754  -22.027   4.243   0.559  -0.896  H2   EHQ  20  
EHQ  H3   H3   H  0  1  N  N  N  -6.768   5.711  -20.987   3.836  -0.585  -2.197  H3   EHQ  21  
EHQ  H4   H4   H  0  1  N  N  N  -7.271   7.338  -20.412   2.824   0.855  -1.929  H4   EHQ  22  
EHQ  H5   H5   H  0  1  N  N  N  -0.055  10.972  -18.725  -2.539  -2.107  -2.189  H5   EHQ  23  
EHQ  H6   H6   H  0  1  N  N  N  -0.932   8.701  -18.349  -0.681  -0.519  -1.908  H6   EHQ  24  
EHQ  H7   H7   H  0  1  N  N  N  -3.826   4.979  -17.606   0.825   4.252   0.304  H7   EHQ  25  
EHQ  H8   H8   H  0  1  N  N  N  -4.690  10.029  -19.968  -2.793   1.166   1.432  H8   EHQ  26  
EHQ  H9   H9   H  0  1  N  N  N  -1.918   8.842  -23.275  -1.030  -1.673   1.329  H9   EHQ  27  
EHQ  H10  H10  H  0  1  N  N  N  -2.084   9.166  -21.516   0.052  -2.218   2.633  H10  EHQ  28  
EHQ  H11  H11  H  0  1  N  N  N  -1.654   7.519  -22.089  -0.246  -0.480   2.392  H11  EHQ  29  
EHQ  H12  H12  H  0  1  N  N  N  -3.749  12.306  -20.127  -4.580  -0.479   1.038  H12  EHQ  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
EHQ  N4   O6   SING  Y  N   1  
EHQ  N4   C8   DOUB  Y  N   2  
EHQ  O6   C5   SING  Y  N   3  
EHQ  C8   C14  SING  N  N   4  
EHQ  C8   C2   SING  Y  N   5  
EHQ  C5   C2   DOUB  Y  N   6  
EHQ  C5   C13  SING  N  N   7  
EHQ  C2   C1   SING  N  N   8  
EHQ  C1   N7   DOUB  Y  N   9  
EHQ  C1   C3   SING  Y  N  10  
EHQ  C16  C18  DOUB  Y  N  11  
EHQ  C16  N12  SING  Y  N  12  
EHQ  C18  C11  SING  Y  N  13  
EHQ  N7   N9   SING  Y  N  14  
EHQ  N12  C15  DOUB  Y  N  15  
EHQ  C11  C3   SING  N  N  16  
EHQ  C11  C17  DOUB  Y  N  17  
EHQ  C3   C10  DOUB  Y  N  18  
EHQ  C15  C17  SING  Y  N  19  
EHQ  N9   C10  SING  Y  N  20  
EHQ  C10  H1   SING  N  N  21  
EHQ  C13  H2   SING  N  N  22  
EHQ  C13  H3   SING  N  N  23  
EHQ  C13  H4   SING  N  N  24  
EHQ  C15  H5   SING  N  N  25  
EHQ  C17  H6   SING  N  N  26  
EHQ  N9   H7   SING  N  N  27  
EHQ  C18  H8   SING  N  N  28  
EHQ  C14  H9   SING  N  N  29  
EHQ  C14  H10  SING  N  N  30  
EHQ  C14  H11  SING  N  N  31  
EHQ  C16  H12  SING  N  N  32  
#   #
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
EHQ  InChI             InChI                 1.03   "InChI=1S/C13H12N4O/c1-8-12(9(2)18-17-8)13-11(7-15-16-13)10-3-5-14-6-4-10/h3-7H,1-2H3,(H,15,16)"  
EHQ  InChIKey          InChI                 1.03   JYTPHNOPQGAILG-UHFFFAOYSA-N  
EHQ  SMILES_CANONICAL  CACTVS                3.385  "Cc1onc(C)c1c2n[nH]cc2c3ccncc3"  
EHQ  SMILES            CACTVS                3.385  "Cc1onc(C)c1c2n[nH]cc2c3ccncc3"  
EHQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1c(c(on1)C)c2c(c[nH]n2)c3ccncc3"  
EHQ  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1c(c(on1)C)c2c(c[nH]n2)c3ccncc3"  
#
_pdbx_chem_comp_identifier.comp_id          EHQ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EHQ  "Create component"  2018-03-23  EBI   
EHQ  "Initial release"   2019-06-26  RCSB  
##
