data_EQX
#

_chem_comp.id                                   EQX
_chem_comp.name                                 "4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H14 N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-21
_chem_comp.pdbx_modified_date                   2020-06-19
_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                       314.299
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EQX
_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       6LRJ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
EQX  C4   C1   C  0  1  Y  N  N  33.060  -21.676   6.849  -3.373   0.918   0.004  C4   EQX   1  
EQX  C14  C2   C  0  1  N  N  N  36.598  -20.864   0.911   6.436   0.384   0.000  C14  EQX   2  
EQX  C5   C3   C  0  1  Y  N  N  34.101  -22.616   6.698  -2.191   1.694  -0.001  C5   EQX   3  
EQX  C6   C4   C  0  1  Y  N  N  33.898  -23.944   7.089  -2.289   3.088  -0.004  C6   EQX   4  
EQX  C11  C5   C  0  1  N  N  N  38.308  -21.259   3.507   2.737  -0.519   0.000  C11  EQX   5  
EQX  C7   C6   C  0  1  Y  N  N  33.309  -20.329   6.439  -3.236  -0.542   0.002  C7   EQX   6  
EQX  C8   C7   C  0  1  Y  N  N  35.470  -21.035   5.691  -0.883  -0.233   0.001  C8   EQX   7  
EQX  C9   C8   C  0  1  Y  N  N  33.332  -18.222   5.961  -3.415  -2.698  -0.002  C9   EQX   8  
EQX  C10  C9   C  0  1  N  N  N  32.922  -16.799   5.817  -4.041  -4.069  -0.003  C10  EQX   9  
EQX  C12  C10  C  0  1  N  N  N  37.967  -19.936   2.886   3.957   0.366   0.001  C12  EQX  10  
EQX  C13  C11  C  0  1  N  N  N  37.760  -20.008   1.389   5.217  -0.501  -0.000  C13  EQX  11  
EQX  N1   N1   N  0  1  Y  N  N  34.505  -20.042   5.877  -1.970  -1.063   0.000  N1   EQX  12  
EQX  N2   N2   N  0  1  Y  N  N  35.323  -22.243   6.149  -0.988   1.070  -0.002  N2   EQX  13  
EQX  C3   C12  C  0  1  Y  N  N  31.840  -22.085   7.400  -4.617   1.544   0.005  C3   EQX  14  
EQX  N3   N3   N  0  1  Y  N  N  32.567  -19.187   6.498  -4.084  -1.549   0.000  N3   EQX  15  
EQX  C1   C13  C  0  1  Y  N  N  32.694  -24.320   7.622  -3.528   3.686  -0.003  C1   EQX  16  
EQX  C2   C14  C  0  1  Y  N  N  31.665  -23.400   7.781  -4.687   2.920   0.001  C2   EQX  17  
EQX  N4   N4   N  0  1  Y  N  N  34.521  -18.704   5.570  -2.128  -2.456   0.002  N4   EQX  18  
EQX  N5   N5   N  0  1  N  N  N  36.580  -20.690   5.003   0.372  -0.793   0.000  N5   EQX  19  
EQX  N6   N6   N  0  1  N  N  N  37.516  -21.594   4.537   1.506   0.030   0.001  N6   EQX  20  
EQX  O1   O1   O  0  1  N  N  N  36.319  -20.850  -0.306   6.310   1.586   0.001  O1   EQX  21  
EQX  O2   O2   O  0  1  N  N  N  35.981  -21.548   1.749   7.662  -0.162  -0.000  O2   EQX  22  
EQX  O3   O3   O  0  1  N  N  N  39.227  -21.973   3.112   2.863  -1.725  -0.001  O3   EQX  23  
EQX  H1   H1   H  0  1  N  N  N  34.689  -24.670   6.971  -1.395   3.694  -0.008  H1   EQX  24  
EQX  H2   H2   H  0  1  N  N  N  33.737  -16.228   5.349  -4.193  -4.398  -1.031  H2   EQX  25  
EQX  H3   H3   H  0  1  N  N  N  32.023  -16.739   5.186  -3.383  -4.770   0.510  H3   EQX  26  
EQX  H4   H4   H  0  1  N  N  N  32.703  -16.379   6.810  -5.001  -4.030   0.512  H4   EQX  27  
EQX  H5   H5   H  0  1  N  N  N  38.788  -19.233   3.091   3.949   0.997  -0.889  H5   EQX  28  
EQX  H6   H6   H  0  1  N  N  N  37.041  -19.563   3.348   3.949   0.995   0.891  H6   EQX  29  
EQX  H7   H7   H  0  1  N  N  N  38.680  -20.412   0.942   5.224  -1.130  -0.891  H7   EQX  30  
EQX  H8   H8   H  0  1  N  N  N  37.594  -18.984   1.024   5.225  -1.131   0.889  H8   EQX  31  
EQX  H9   H9   H  0  1  N  N  N  31.038  -21.373   7.527  -5.522   0.954   0.008  H9   EQX  32  
EQX  H10  H10  H  0  1  N  N  N  32.542  -25.346   7.923  -3.601   4.763  -0.005  H10  EQX  33  
EQX  H11  H11  H  0  1  N  N  N  30.723  -23.716   8.205  -5.651   3.407   0.001  H11  EQX  34  
EQX  H12  H12  H  0  1  N  N  N  37.083  -20.063   5.598   0.473  -1.758  -0.001  H12  EQX  35  
EQX  H13  H13  H  0  1  N  N  N  37.603  -22.493   4.965   1.405   0.995   0.002  H13  EQX  36  
EQX  H14  H14  H  0  1  N  N  N  35.291  -22.035   1.314   8.414   0.446  -0.000  H14  EQX  37  
#   #
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
EQX  O1   C14  DOUB  N  N   1  
EQX  C14  C13  SING  N  N   2  
EQX  C14  O2   SING  N  N   3  
EQX  C13  C12  SING  N  N   4  
EQX  C12  C11  SING  N  N   5  
EQX  O3   C11  DOUB  N  N   6  
EQX  C11  N6   SING  N  N   7  
EQX  N6   N5   SING  N  N   8  
EQX  N5   C8   SING  N  N   9  
EQX  N4   N1   SING  Y  N  10  
EQX  N4   C9   DOUB  Y  N  11  
EQX  C8   N1   SING  Y  N  12  
EQX  C8   N2   DOUB  Y  N  13  
EQX  C10  C9   SING  N  N  14  
EQX  N1   C7   SING  Y  N  15  
EQX  C9   N3   SING  Y  N  16  
EQX  N2   C5   SING  Y  N  17  
EQX  C7   N3   DOUB  Y  N  18  
EQX  C7   C4   SING  Y  N  19  
EQX  C5   C4   DOUB  Y  N  20  
EQX  C5   C6   SING  Y  N  21  
EQX  C4   C3   SING  Y  N  22  
EQX  C6   C1   DOUB  Y  N  23  
EQX  C3   C2   DOUB  Y  N  24  
EQX  C1   C2   SING  Y  N  25  
EQX  C6   H1   SING  N  N  26  
EQX  C10  H2   SING  N  N  27  
EQX  C10  H3   SING  N  N  28  
EQX  C10  H4   SING  N  N  29  
EQX  C12  H5   SING  N  N  30  
EQX  C12  H6   SING  N  N  31  
EQX  C13  H7   SING  N  N  32  
EQX  C13  H8   SING  N  N  33  
EQX  C3   H9   SING  N  N  34  
EQX  C1   H10  SING  N  N  35  
EQX  C2   H11  SING  N  N  36  
EQX  N5   H12  SING  N  N  37  
EQX  N6   H13  SING  N  N  38  
EQX  O2   H14  SING  N  N  39  
#   #
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
EQX  InChI             InChI                 1.03   "InChI=1S/C14H14N6O3/c1-8-15-13-9-4-2-3-5-10(9)16-14(20(13)19-8)18-17-11(21)6-7-12(22)23/h2-5H,6-7H2,1H3,(H,16,18)(H,17,21)(H,22,23)"  
EQX  InChIKey          InChI                 1.03   JYHOPYYRJYRCCN-UHFFFAOYSA-N  
EQX  SMILES_CANONICAL  CACTVS                3.385  "Cc1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1"  
EQX  SMILES            CACTVS                3.385  "Cc1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1"  
EQX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1nc2c3ccccc3nc(n2n1)NNC(=O)CCC(=O)O"  
EQX  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1nc2c3ccccc3nc(n2n1)NNC(=O)CCC(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          EQX
_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       "4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EQX  "Create component"  2020-01-21  PDBJ  
EQX  "Initial release"   2020-06-24  RCSB  
##
