data_J1X
#

_chem_comp.id                                   J1X
_chem_comp.name                                 "3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H12 F3 N7 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-24
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       399.329
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J1X
_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       6OOJ
_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
J1X  C02  C1   C  0  1  N  N  N  -31.592  40.405  31.640  -0.427   0.193  -0.238  C02  J1X   1  
J1X  C03  C2   C  0  1  Y  N  N  -33.094  40.560  31.424   1.046   0.131  -0.121  C03  J1X   2  
J1X  C04  C3   C  0  1  Y  N  N  -33.881  40.566  32.566   1.781   1.297   0.098  C04  J1X   3  
J1X  C05  C4   C  0  1  Y  N  N  -35.263  40.706  32.402   3.155   1.236   0.207  C05  J1X   4  
J1X  C06  C5   C  0  1  N  N  N  -36.158  40.725  33.624   3.946   2.496   0.444  C06  J1X   5  
J1X  C10  C6   C  0  1  Y  N  N  -35.799  40.828  31.108   3.808   0.022   0.099  C10  J1X   6  
J1X  C11  C7   C  0  1  Y  N  N  -34.954  40.787  29.987   3.085  -1.144  -0.119  C11  J1X   7  
J1X  C14  C8   C  0  1  Y  N  N  -37.014  40.370  27.141   5.371  -3.857  -0.216  C14  J1X   8  
J1X  C15  C9   C  0  1  Y  N  N  -36.324  41.597  26.853   4.165  -4.498  -0.518  C15  J1X   9  
J1X  C16  C10  C  0  1  Y  N  N  -35.412  41.921  27.860   3.185  -3.565  -0.516  C16  J1X  10  
J1X  C17  C11  C  0  1  Y  N  N  -33.576  40.661  30.111   1.705  -1.095  -0.224  C17  J1X  11  
J1X  C19  C12  C  0  1  Y  N  N  -29.409  39.521  30.825  -2.442   1.452  -0.351  C19  J1X  12  
J1X  C20  C13  C  0  1  Y  N  N  -28.646  39.347  29.713  -3.262   0.408   0.050  C20  J1X  13  
J1X  C21  C14  C  0  1  Y  N  N  -27.294  39.159  29.867  -4.638   0.489  -0.158  C21  J1X  14  
J1X  C22  C15  C  0  1  Y  N  N  -26.496  38.966  28.609  -5.520  -0.620   0.268  C22  J1X  15  
J1X  C27  C16  C  0  1  Y  N  N  -26.671  39.126  31.102  -5.181   1.620  -0.770  C27  J1X  16  
J1X  C28  C17  C  0  1  Y  N  N  -27.458  39.311  32.226  -4.356   2.653  -1.166  C28  J1X  17  
J1X  C29  C18  C  0  1  Y  N  N  -28.823  39.480  32.097  -2.992   2.573  -0.960  C29  J1X  18  
J1X  F07  F1   F  0  1  N  N  N  -37.221  39.887  33.500   4.654   2.383   1.645  F07  J1X  19  
J1X  F08  F2   F  0  1  N  N  N  -35.423  40.387  34.704   4.846   2.688  -0.610  F08  J1X  20  
J1X  F09  F3   F  0  1  N  N  N  -36.661  41.987  33.742   3.074   3.588   0.517  F09  J1X  21  
J1X  N12  N1   N  0  1  Y  N  N  -35.600  40.919  28.712   3.753  -2.373  -0.222  N12  J1X  22  
J1X  N13  N2   N  0  1  Y  N  N  -36.513  40.057  28.313   5.125  -2.584  -0.038  N13  J1X  23  
J1X  N18  N3   N  0  1  N  N  N  -30.836  39.696  30.615  -1.061   1.378  -0.139  N18  J1X  24  
J1X  N23  N4   N  0  1  Y  N  N  -25.356  38.232  28.510  -6.868  -0.677   0.129  N23  J1X  25  
J1X  N24  N5   N  0  1  Y  N  N  -24.974  38.318  27.240  -7.243  -1.915   0.680  N24  J1X  26  
J1X  N25  N6   N  0  1  Y  N  N  -25.834  39.071  26.583  -6.161  -2.486   1.088  N25  J1X  27  
J1X  N26  N7   N  0  1  Y  N  N  -26.804  39.478  27.416  -5.144  -1.740   0.848  N26  J1X  28  
J1X  O01  O1   O  0  1  N  N  N  -31.125  40.881  32.640  -1.065  -0.824  -0.429  O01  J1X  29  
J1X  H1   H1   H  0  1  N  N  N  -33.442  40.466  33.548   1.274   2.247   0.182  H1   J1X  30  
J1X  H2   H2   H  0  1  N  N  N  -36.863  40.954  30.976   4.884  -0.019   0.184  H2   J1X  31  
J1X  H3   H3   H  0  1  N  N  N  -37.750  39.845  26.550   6.338  -4.332  -0.138  H3   J1X  32  
J1X  H4   H4   H  0  1  N  N  N  -36.490  42.194  25.968   4.038  -5.552  -0.718  H4   J1X  33  
J1X  H5   H5   H  0  1  N  N  N  -34.736  42.760  27.928   2.138  -3.740  -0.713  H5   J1X  34  
J1X  H6   H6   H  0  1  N  N  N  -32.920  40.642  29.253   1.141  -2.000  -0.393  H6   J1X  35  
J1X  H7   H7   H  0  1  N  N  N  -29.093  39.356  28.730  -2.837  -0.465   0.523  H7   J1X  36  
J1X  H8   H8   H  0  1  N  N  N  -25.607  38.962  31.186  -6.246   1.686  -0.934  H8   J1X  37  
J1X  H9   H9   H  0  1  N  N  N  -27.004  39.323  33.206  -4.779   3.527  -1.640  H9   J1X  38  
J1X  H10  H10  H  0  1  N  N  N  -29.439  39.581  32.978  -2.352   3.385  -1.272  H10  J1X  39  
J1X  H11  H11  H  0  1  N  N  N  -31.285  39.342  29.794  -0.561   2.179   0.080  H11  J1X  40  
J1X  H12  H12  H  0  1  N  N  N  -24.898  37.730  29.243  -7.448  -0.008  -0.265  H12  J1X  41  
#   #
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
J1X  N25  N24  DOUB  Y  N   1  
J1X  N25  N26  SING  Y  N   2  
J1X  C15  C14  SING  Y  N   3  
J1X  C15  C16  DOUB  Y  N   4  
J1X  C14  N13  DOUB  Y  N   5  
J1X  N24  N23  SING  Y  N   6  
J1X  N26  C22  DOUB  Y  N   7  
J1X  C16  N12  SING  Y  N   8  
J1X  N13  N12  SING  Y  N   9  
J1X  N23  C22  SING  Y  N  10  
J1X  C22  C21  SING  N  N  11  
J1X  N12  C11  SING  N  N  12  
J1X  C20  C21  DOUB  Y  N  13  
J1X  C20  C19  SING  Y  N  14  
J1X  C21  C27  SING  Y  N  15  
J1X  C11  C17  DOUB  Y  N  16  
J1X  C11  C10  SING  Y  N  17  
J1X  C17  C03  SING  Y  N  18  
J1X  N18  C19  SING  N  N  19  
J1X  N18  C02  SING  N  N  20  
J1X  C19  C29  DOUB  Y  N  21  
J1X  C27  C28  DOUB  Y  N  22  
J1X  C10  C05  DOUB  Y  N  23  
J1X  C03  C02  SING  N  N  24  
J1X  C03  C04  DOUB  Y  N  25  
J1X  C02  O01  DOUB  N  N  26  
J1X  C29  C28  SING  Y  N  27  
J1X  C05  C04  SING  Y  N  28  
J1X  C05  C06  SING  N  N  29  
J1X  F07  C06  SING  N  N  30  
J1X  C06  F09  SING  N  N  31  
J1X  C06  F08  SING  N  N  32  
J1X  C04  H1   SING  N  N  33  
J1X  C10  H2   SING  N  N  34  
J1X  C14  H3   SING  N  N  35  
J1X  C15  H4   SING  N  N  36  
J1X  C16  H5   SING  N  N  37  
J1X  C17  H6   SING  N  N  38  
J1X  C20  H7   SING  N  N  39  
J1X  C27  H8   SING  N  N  40  
J1X  C28  H9   SING  N  N  41  
J1X  C29  H10  SING  N  N  42  
J1X  N18  H11  SING  N  N  43  
J1X  N23  H12  SING  N  N  44  
#   #
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
J1X  SMILES            ACDLabs               12.01  "C(=O)(c1cc(C(F)(F)F)cc(c1)n2cccn2)Nc3cccc(c3)c4nnnn4"  
J1X  InChI             InChI                 1.03   "InChI=1S/C18H12F3N7O/c19-18(20,21)13-7-12(9-15(10-13)28-6-2-5-22-28)17(29)23-14-4-1-3-11(8-14)16-24-26-27-25-16/h1-10H,(H,23,29)(H,24,25,26,27)"  
J1X  InChIKey          InChI                 1.03   ZMYXPNSTNVZUGF-UHFFFAOYSA-N  
J1X  SMILES_CANONICAL  CACTVS                3.385  "FC(F)(F)c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)n4cccn4"  
J1X  SMILES            CACTVS                3.385  "FC(F)(F)c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)n4cccn4"  
J1X  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)NC(=O)c2cc(cc(c2)n3cccn3)C(F)(F)F)c4[nH]nnn4"  
J1X  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)NC(=O)c2cc(cc(c2)n3cccn3)C(F)(F)F)c4[nH]nnn4"  
#   #
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
J1X  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide"  
J1X  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-pyrazol-1-yl-~{N}-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
J1X  "Create component"  2019-04-24  RCSB  
J1X  "Initial release"   2020-07-01  RCSB  
##
