data_Y7O
# 
_chem_comp.id                                    Y7O 
_chem_comp.name                                  "N-benzyl-2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-phenylacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-12 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        322.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y7O 
_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        7G4M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
Y7O C1  C1  C 0 1 N N N N N N -14.685 7.639  48.173 2.644  -0.249 -0.046 C1  Y7O 1  
Y7O N2  N1  N 0 1 N N N N N N -15.847 7.473  48.740 2.780  -1.448 -0.513 N2  Y7O 2  
Y7O N3  N2  N 0 1 N N N N N N -16.000 8.492  49.699 4.119  -1.830 -0.352 N3  Y7O 3  
Y7O C4  C2  C 0 1 N N N N N N -14.886 9.251  49.691 4.763  -0.798 0.232  C4  Y7O 4  
Y7O N5  N3  N 0 1 N N N N N N -14.051 8.743  48.757 3.859  0.184  0.425  N5  Y7O 5  
Y7O N6  N4  N 0 1 N N N N N N -13.343 6.821  44.741 -0.958 0.277  -0.840 N6  Y7O 6  
Y7O C7  C3  C 0 1 N N N N N N -14.036 7.359  45.764 0.256  -0.274 -0.640 C7  Y7O 7  
Y7O O8  O1  O 0 1 N N N N N N -14.612 8.398  45.563 0.456  -1.429 -0.952 O8  Y7O 8  
Y7O C9  C4  C 0 1 N N N N N N -14.126 6.712  47.114 1.363  0.545  -0.028 C9  Y7O 9  
Y7O C10 C5  C 0 1 Y N N N N N -12.652 5.597  44.829 -1.222 1.573  -0.384 C10 Y7O 10 
Y7O C11 C6  C 0 1 Y N N N N N -13.228 4.515  45.501 -1.419 2.604  -1.294 C11 Y7O 11 
Y7O C12 C7  C 0 1 Y N N N N N -11.293 3.166  44.954 -1.744 4.136  0.517  C12 Y7O 12 
Y7O C13 C8  C 0 1 Y N N N N N -10.727 4.245  44.284 -1.554 3.111  1.425  C13 Y7O 13 
Y7O C14 C9  C 0 1 Y N N N N N -12.541 3.305  45.561 -1.680 3.882  -0.840 C14 Y7O 14 
Y7O C15 C10 C 0 1 Y N N N N N -11.406 5.453  44.214 -1.293 1.830  0.979  C15 Y7O 15 
Y7O C16 C11 C 0 1 N N N N N N -13.361 7.569  43.479 -2.001 -0.482 -1.535 C16 Y7O 16 
Y7O C17 C12 C 0 1 Y N N N N N -12.292 8.613  43.583 -2.803 -1.269 -0.532 C17 Y7O 17 
Y7O C18 C13 C 0 1 Y N N N N N -11.636 8.789  44.786 -3.924 -0.708 0.051  C18 Y7O 18 
Y7O C19 C14 C 0 1 Y N N N N N -10.289 10.522 43.822 -4.275 -2.714 1.309  C19 Y7O 19 
Y7O C20 C15 C 0 1 Y N N N N N -10.957 10.353 42.620 -3.157 -3.277 0.723  C20 Y7O 20 
Y7O C21 C16 C 0 1 Y N N N N N -10.639 9.750  44.903 -4.659 -1.430 0.972  C21 Y7O 21 
Y7O C22 C17 C 0 1 Y N N N N N -11.957 9.401  42.493 -2.421 -2.555 -0.198 C22 Y7O 22 
Y7O C23 C18 C 0 1 N N N N N N -12.716 9.281  48.448 4.128  1.489  1.033  C23 Y7O 23 
Y7O O24 O2  O 0 1 N N N N N N -14.671 10.212 50.398 5.944  -0.760 0.530  O24 Y7O 24 
Y7O H25 H1  H 0 1 N N N N N N -16.798 8.629  50.286 4.510  -2.678 -0.612 H25 Y7O 25 
Y7O H27 H2  H 0 1 N N N N N N -13.118 6.396  47.420 1.105  0.794  1.001  H27 Y7O 26 
Y7O H26 H3  H 0 1 N N N N N N -14.779 5.830  47.038 1.496  1.462  -0.601 H26 Y7O 27 
Y7O H28 H4  H 0 1 N N N N N N -14.196 4.616  45.969 -1.369 2.406  -2.354 H28 Y7O 28 
Y7O H29 H5  H 0 1 N N N N N N -10.768 2.224  45.004 -1.949 5.137  0.869  H29 Y7O 29 
Y7O H30 H6  H 0 1 N N N N N N -9.758  4.143  43.818 -1.605 3.313  2.485  H30 Y7O 30 
Y7O H31 H7  H 0 1 N N N N N N -12.979 2.467  46.082 -1.834 4.684  -1.547 H31 Y7O 31 
Y7O H32 H8  H 0 1 N N N N N N -10.969 6.285  43.682 -1.144 1.030  1.688  H32 Y7O 32 
Y7O H34 H9  H 0 1 N N N N N N -13.152 6.895  42.635 -2.658 0.207  -2.066 H34 Y7O 33 
Y7O H33 H10 H 0 1 N N N N N N -14.342 8.044  43.334 -1.539 -1.165 -2.248 H33 Y7O 34 
Y7O H35 H11 H 0 1 N N N N N N -11.899 8.178  45.637 -4.224 0.296  -0.213 H35 Y7O 35 
Y7O H36 H12 H 0 1 N N N N N N -9.500  11.254 43.908 -4.850 -3.278 2.029  H36 Y7O 36 
Y7O H37 H13 H 0 1 N N N N N N -10.696 10.970 41.773 -2.857 -4.281 0.987  H37 Y7O 37 
Y7O H38 H14 H 0 1 N N N N N N -10.137 9.891  45.849 -5.535 -0.991 1.428  H38 Y7O 38 
Y7O H39 H15 H 0 1 N N N N N N -12.471 9.274  41.552 -1.549 -2.996 -0.657 H39 Y7O 39 
Y7O H40 H16 H 0 1 N N N N N N -12.516 10.155 49.085 3.973  1.427  2.110  H40 Y7O 40 
Y7O H42 H17 H 0 1 N N N N N N -11.957 8.508  48.637 5.159  1.779  0.830  H42 Y7O 41 
Y7O H41 H18 H 0 1 N N N N N N -12.678 9.582  47.391 3.452  2.233  0.611  H41 Y7O 42 
# 
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 
Y7O C1  N2  DOUB N N 1  
Y7O C1  N5  SING N N 2  
Y7O C1  C9  SING N N 3  
Y7O N2  N3  SING N N 4  
Y7O N3  C4  SING N N 5  
Y7O C4  N5  SING N N 6  
Y7O C4  O24 DOUB N N 7  
Y7O N5  C23 SING N N 8  
Y7O N6  C7  SING N N 9  
Y7O N6  C10 SING N N 10 
Y7O N6  C16 SING N N 11 
Y7O C7  O8  DOUB N N 12 
Y7O C7  C9  SING N N 13 
Y7O C10 C11 DOUB Y N 14 
Y7O C10 C15 SING Y N 15 
Y7O C11 C14 SING Y N 16 
Y7O C12 C13 SING Y N 17 
Y7O C12 C14 DOUB Y N 18 
Y7O C13 C15 DOUB Y N 19 
Y7O C16 C17 SING N N 20 
Y7O C17 C18 DOUB Y N 21 
Y7O C17 C22 SING Y N 22 
Y7O C18 C21 SING Y N 23 
Y7O C19 C20 SING Y N 24 
Y7O C19 C21 DOUB Y N 25 
Y7O C20 C22 DOUB Y N 26 
Y7O N3  H25 SING N N 27 
Y7O C9  H27 SING N N 28 
Y7O C9  H26 SING N N 29 
Y7O C11 H28 SING N N 30 
Y7O C12 H29 SING N N 31 
Y7O C13 H30 SING N N 32 
Y7O C14 H31 SING N N 33 
Y7O C15 H32 SING N N 34 
Y7O C16 H34 SING N N 35 
Y7O C16 H33 SING N N 36 
Y7O C18 H35 SING N N 37 
Y7O C19 H36 SING N N 38 
Y7O C20 H37 SING N N 39 
Y7O C21 H38 SING N N 40 
Y7O C22 H39 SING N N 41 
Y7O C23 H40 SING N N 42 
Y7O C23 H42 SING N N 43 
Y7O C23 H41 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 
Y7O SMILES           ACDLabs              12.01 "CN1C(=O)NN=C1CC(=O)N(Cc1ccccc1)c1ccccc1"                                                                                   
Y7O InChI            InChI                1.06  "InChI=1S/C18H18N4O2/c1-21-16(19-20-18(21)24)12-17(23)22(15-10-6-3-7-11-15)13-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,20,24)" 
Y7O InChIKey         InChI                1.06  VRIJCYXVAGJSGQ-UHFFFAOYSA-N                                                                                                 
Y7O SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)NN=C1CC(=O)N(Cc2ccccc2)c3ccccc3"                                                                                   
Y7O SMILES           CACTVS               3.385 "CN1C(=O)NN=C1CC(=O)N(Cc2ccccc2)c3ccccc3"                                                                                   
Y7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C(=NNC1=O)CC(=O)N(Cc2ccccc2)c3ccccc3"                                                                                   
Y7O SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C(=NNC1=O)CC(=O)N(Cc2ccccc2)c3ccccc3"                                                                                   
# 
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 
Y7O "SYSTEMATIC NAME" ACDLabs              12.01 "N-benzyl-2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-phenylacetamide"                 
Y7O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(4-methyl-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl)-~{N}-phenyl-~{N}-(phenylmethyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y7O "Create component" 2023-06-12 RCSB 
Y7O "Initial release"  2024-12-18 RCSB 
# 
