data_XQV
#

_chem_comp.id                                   XQV
_chem_comp.name                                 "N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H19 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-06
_chem_comp.pdbx_modified_date                   2021-04-09
_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                       357.408
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XQV
_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       7L9X
_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
XQV  C10  C1   C  0  1  Y  N  N  -38.112  13.031   7.730   1.692   1.758  -0.244  C10  XQV   1  
XQV  C15  C2   C  0  1  Y  N  N  -36.954  11.863   1.831  -1.472  -2.467  -1.274  C15  XQV   2  
XQV  C17  C3   C  0  1  Y  N  N  -34.763  12.778   1.698  -3.791  -2.315  -0.726  C17  XQV   3  
XQV  C21  C4   C  0  1  Y  N  N  -33.565  13.672   3.690  -4.738  -0.233   0.256  C21  XQV   4  
XQV  C22  C5   C  0  1  Y  N  N  -32.290  13.267   3.322  -5.186   0.904  -0.416  C22  XQV   5  
XQV  C24  C6   C  0  1  Y  N  N  -31.345  14.855   4.849  -6.867   1.226   1.258  C24  XQV   6  
XQV  C26  C7   C  0  1  Y  N  N  -33.729  14.673   4.632  -5.367  -0.632   1.435  C26  XQV   7  
XQV  C01  C8   C  0  1  N  N  N  -42.035  10.761  12.270   7.761  -1.758   1.304  C01  XQV   8  
XQV  C02  C9   C  0  1  N  N  N  -40.898  11.652  12.753   6.369  -2.045   0.739  C02  XQV   9  
XQV  C03  C10  C  0  1  N  N  N  -39.895  11.906  11.635   5.618  -0.749   0.572  C03  XQV  10  
XQV  C06  C11  C  0  1  Y  N  N  -38.869  13.533   9.964   3.706   0.451  -0.181  C06  XQV  11  
XQV  C07  C12  C  0  1  Y  N  N  -37.930  14.544  10.060   4.426   1.545  -0.646  C07  XQV  12  
XQV  C08  C13  C  0  1  Y  N  N  -37.075  14.792   8.992   3.781   2.737  -0.909  C08  XQV  13  
XQV  C09  C14  C  0  1  Y  N  N  -37.166  14.039   7.826   2.418   2.848  -0.709  C09  XQV  14  
XQV  C12  C15  C  0  1  Y  N  N  -37.507  12.295   5.314  -0.517   0.778  -0.270  C12  XQV  15  
XQV  C16  C16  C  0  1  Y  N  N  -35.835  12.198   1.084  -2.700  -3.035  -1.224  C16  XQV  16  
XQV  C18  C17  C  0  1  Y  N  N  -34.783  13.020   3.039  -3.603  -1.017  -0.283  C18  XQV  17  
XQV  C19  C18  C  0  1  Y  N  N  -35.938  12.674   3.800  -2.306  -0.451  -0.355  C19  XQV  18  
XQV  C23  C19  C  0  1  Y  N  N  -31.180  13.858   3.904  -6.248   1.627   0.088  C23  XQV  19  
XQV  C25  C20  C  0  1  Y  N  N  -32.619  15.262   5.213  -6.427   0.099   1.930  C25  XQV  20  
XQV  C27  C21  C  0  1  Y  N  N  -38.946  12.785   8.804   2.338   0.558   0.020  C27  XQV  21  
XQV  N05  N1   N  0  1  N  N  N  -39.793  13.235  11.049   4.361  -0.757   0.085  N05  XQV  22  
XQV  N11  N2   N  0  1  N  N  N  -38.274  12.193   6.549   0.315   1.872  -0.038  N11  XQV  23  
XQV  N13  N3   N  0  1  Y  N  N  -37.949  11.874   4.128  -0.134  -0.376  -0.777  N13  XQV  24  
XQV  N14  N4   N  0  1  Y  N  N  -36.966  12.118   3.194  -1.271  -1.194  -0.844  N14  XQV  25  
XQV  N20  N5   N  0  1  Y  N  N  -36.252  12.793   5.136  -1.823   0.739  -0.018  N20  XQV  26  
XQV  O04  O1   O  0  1  N  N  N  -39.208  11.018  11.261   6.144   0.300   0.875  O04  XQV  27  
XQV  H1   H1   H  0  1  N  N  N  -37.810  11.407   1.355  -0.638  -3.036  -1.657  H1   XQV  28  
XQV  H2   H2   H  0  1  N  N  N  -33.893  13.047   1.117  -4.770  -2.770  -0.682  H2   XQV  29  
XQV  H3   H3   H  0  1  N  N  N  -32.163  12.491   2.582  -4.703   1.218  -1.330  H3   XQV  30  
XQV  H4   H4   H  0  1  N  N  N  -30.481  15.316   5.303  -7.698   1.796   1.649  H4   XQV  31  
XQV  H5   H5   H  0  1  N  N  N  -34.721  14.994   4.913  -5.025  -1.511   1.960  H5   XQV  32  
XQV  H6   H6   H  0  1  N  N  N  -42.745  10.592  13.093   8.305  -1.109   0.618  H6   XQV  33  
XQV  H7   H7   H  0  1  N  N  N  -42.554  11.251  11.433   7.666  -1.266   2.272  H7   XQV  34  
XQV  H8   H8   H  0  1  N  N  N  -41.627   9.796  11.934   8.304  -2.695   1.425  H8   XQV  35  
XQV  H9   H9   H  0  1  N  N  N  -40.385  11.159  13.592   6.464  -2.537  -0.229  H9   XQV  36  
XQV  H10  H10  H  0  1  N  N  N  -41.312  12.613  13.091   5.825  -2.694   1.425  H10  XQV  37  
XQV  H11  H11  H  0  1  N  N  N  -37.861  15.138  10.960   5.492   1.462  -0.802  H11  XQV  38  
XQV  H12  H12  H  0  1  N  N  N  -36.335  15.575   9.068   4.344   3.586  -1.270  H12  XQV  39  
XQV  H13  H13  H  0  1  N  N  N  -36.502  14.239   6.998   1.917   3.782  -0.915  H13  XQV  40  
XQV  H14  H14  H  0  1  N  N  N  -35.812  12.001   0.022  -2.837  -4.048  -1.571  H14  XQV  41  
XQV  H15  H15  H  0  1  N  N  N  -30.187  13.541   3.620  -6.596   2.507  -0.432  H15  XQV  42  
XQV  H16  H16  H  0  1  N  N  N  -32.746  16.040   5.951  -6.915  -0.208   2.843  H16  XQV  43  
XQV  H17  H17  H  0  1  N  N  N  -39.674  11.990   8.736   1.776  -0.290   0.382  H17  XQV  44  
XQV  H18  H18  H  0  1  N  N  N  -40.376  13.966  11.403   3.910  -1.599  -0.080  H18  XQV  45  
XQV  H19  H19  H  0  1  N  N  N  -38.976  11.482   6.590  -0.062   2.712   0.267  H19  XQV  46  
#   #
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
XQV  C16  C17  SING  Y  N   1  
XQV  C16  C15  DOUB  Y  N   2  
XQV  C17  C18  DOUB  Y  N   3  
XQV  C15  N14  SING  Y  N   4  
XQV  C18  C21  SING  N  N   5  
XQV  C18  C19  SING  Y  N   6  
XQV  N14  C19  SING  Y  N   7  
XQV  N14  N13  SING  Y  N   8  
XQV  C22  C21  DOUB  Y  N   9  
XQV  C22  C23  SING  Y  N  10  
XQV  C21  C26  SING  Y  N  11  
XQV  C19  N20  DOUB  Y  N  12  
XQV  C23  C24  DOUB  Y  N  13  
XQV  N13  C12  DOUB  Y  N  14  
XQV  C26  C25  DOUB  Y  N  15  
XQV  C24  C25  SING  Y  N  16  
XQV  N20  C12  SING  Y  N  17  
XQV  C12  N11  SING  N  N  18  
XQV  N11  C10  SING  N  N  19  
XQV  C10  C09  DOUB  Y  N  20  
XQV  C10  C27  SING  Y  N  21  
XQV  C09  C08  SING  Y  N  22  
XQV  C27  C06  DOUB  Y  N  23  
XQV  C08  C07  DOUB  Y  N  24  
XQV  C06  C07  SING  Y  N  25  
XQV  C06  N05  SING  N  N  26  
XQV  N05  C03  SING  N  N  27  
XQV  O04  C03  DOUB  N  N  28  
XQV  C03  C02  SING  N  N  29  
XQV  C01  C02  SING  N  N  30  
XQV  C15  H1   SING  N  N  31  
XQV  C17  H2   SING  N  N  32  
XQV  C22  H3   SING  N  N  33  
XQV  C24  H4   SING  N  N  34  
XQV  C26  H5   SING  N  N  35  
XQV  C01  H6   SING  N  N  36  
XQV  C01  H7   SING  N  N  37  
XQV  C01  H8   SING  N  N  38  
XQV  C02  H9   SING  N  N  39  
XQV  C02  H10  SING  N  N  40  
XQV  C07  H11  SING  N  N  41  
XQV  C08  H12  SING  N  N  42  
XQV  C09  H13  SING  N  N  43  
XQV  C16  H14  SING  N  N  44  
XQV  C23  H15  SING  N  N  45  
XQV  C25  H16  SING  N  N  46  
XQV  C27  H17  SING  N  N  47  
XQV  N05  H18  SING  N  N  48  
XQV  N11  H19  SING  N  N  49  
#   #
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
XQV  SMILES            ACDLabs               12.01  "c1(cccc(NC(CC)=O)c1)Nc3nn4cccc(c2ccccc2)c4n3"  
XQV  InChI             InChI                 1.03   "InChI=1S/C21H19N5O/c1-2-19(27)22-16-10-6-11-17(14-16)23-21-24-20-18(12-7-13-26(20)25-21)15-8-4-3-5-9-15/h3-14H,2H2,1H3,(H,22,27)(H,23,25)"  
XQV  InChIKey          InChI                 1.03   LFWOSNJNBDQUPD-UHFFFAOYSA-N  
XQV  SMILES_CANONICAL  CACTVS                3.385  "CCC(=O)Nc1cccc(Nc2nn3cccc(c4ccccc4)c3n2)c1"  
XQV  SMILES            CACTVS                3.385  "CCC(=O)Nc1cccc(Nc2nn3cccc(c4ccccc4)c3n2)c1"  
XQV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC(=O)Nc1cccc(c1)Nc2nc3c(cccn3n2)c4ccccc4"  
XQV  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC(=O)Nc1cccc(c1)Nc2nc3c(cccn3n2)c4ccccc4"  
#   #
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
XQV  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide"  
XQV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[3-[(8-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]propanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XQV  "Create component"  2021-01-06  RCSB  
XQV  "Initial release"   2021-04-14  RCSB  
##
