data_OVF
# 
_chem_comp.id                                    OVF 
_chem_comp.name                                  "2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 Cl N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-18 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        419.907 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OVF 
_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        7GGF 
_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.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 
OVF N1  N1  N  0 1 N N N N N N 9.144  0.419  22.978 -0.600 -0.100 0.808  N1  OVF 1  
OVF N3  N2  N  0 1 Y N N N N N 7.529  -0.246 18.660 3.473  0.292  -1.226 N3  OVF 2  
OVF C4  C1  C  0 1 Y N N N N N 8.187  -1.088 24.656 -1.691 -1.790 -0.532 C4  OVF 3  
OVF C5  C2  C  0 1 Y N N N N N 9.125  -0.837 23.658 -1.752 -0.818 0.459  C5  OVF 4  
OVF C6  C3  C  0 1 Y N N N N N 10.043 -1.819 23.321 -2.954 -0.559 1.103  C6  OVF 5  
OVF C7  C4  C  0 1 Y N N N N N 10.018 -3.046 23.957 -4.089 -1.266 0.760  C7  OVF 6  
OVF C8  C5  C  0 1 N N N N N N 9.664  1.580  23.719 -0.696 1.033  1.730  C8  OVF 7  
OVF C10 C6  C  0 1 Y N N N N N 12.086 0.911  23.799 -2.382 2.559  0.684  C10 OVF 8  
OVF C13 C7  C  0 1 Y N N N N N 12.857 3.171  22.450 -0.395 4.282  -0.172 C13 OVF 9  
OVF C15 C8  C  0 1 N N N N N N 8.721  0.601  21.693 0.596  -0.456 0.299  C15 OVF 10 
OVF C17 C9  C  0 1 Y N N N N N 5.700  0.922  18.701 4.754  -1.383 -0.746 C17 OVF 11 
OVF C20 C10 C  0 1 Y N N N N N 4.012  1.703  20.756 4.813  -3.197 1.351  C20 OVF 12 
OVF C21 C11 C  0 1 Y N N N N N 5.141  0.958  21.069 3.843  -2.220 1.334  C21 OVF 13 
OVF C22 C12 C  0 1 Y N N N N N 5.972  0.582  20.024 3.804  -1.306 0.287  C22 OVF 14 
OVF O   O1  O  0 1 N N N N N N 8.887  1.653  21.099 0.664  -1.341 -0.529 O   OVF 15 
OVF C16 C13 C  0 1 N N N N N N 8.005  -0.574 21.021 1.849  0.244  0.758  C16 OVF 16 
OVF N2  N3  N  0 1 Y N N N N N 7.135  -0.124 19.953 2.992  -0.240 -0.020 N2  OVF 17 
OVF C19 C14 C  0 1 Y N N N N N 3.734  2.065  19.436 5.751  -3.275 0.330  C19 OVF 18 
OVF C18 C15 C  0 1 Y N N N N N 4.574  1.683  18.397 5.730  -2.387 -0.706 C18 OVF 19 
OVF N4  N4  N  0 1 Y N N N N N 6.683  0.388  17.899 4.490  -0.389 -1.619 N4  OVF 20 
OVF C3  C16 C  0 1 Y N N N N N 8.163  -2.313 25.300 -2.826 -2.498 -0.875 C3  OVF 21 
OVF C2  C17 C  0 1 Y N N N N N 9.076  -3.322 24.957 -4.028 -2.238 -0.230 C2  OVF 22 
OVF N   N5  N  0 1 N N N N N N 9.047  -4.553 25.579 -5.177 -2.956 -0.577 N   OVF 23 
OVF C1  C18 C  0 1 N N N N N N 9.658  -5.712 24.954 -5.113 -3.981 -1.622 C1  OVF 24 
OVF C   C19 C  0 1 N N N N N N 8.062  -4.864 26.604 -6.445 -2.682 0.104  C   OVF 25 
OVF C9  C20 C  0 1 Y N N N N N 11.126 1.856  23.465 -1.057 2.278  0.961  C9  OVF 26 
OVF C14 C21 C  0 1 Y N N N N N 11.527 3.011  22.799 -0.064 3.139  0.534  C14 OVF 27 
OVF CL  CL1 CL 0 0 N N N N N N 13.360 4.645  21.666 0.852  5.363  -0.709 CL  OVF 28 
OVF C12 C22 C  0 1 Y N N N N N 13.800 2.207  22.731 -1.721 4.560  -0.454 C12 OVF 29 
OVF C11 C23 C  0 1 Y N N N N N 13.409 1.076  23.424 -2.714 3.698  -0.025 C11 OVF 30 
OVF H1  H1  H  0 1 N N N N N N 7.475  -0.323 24.929 -0.757 -1.989 -1.036 H1  OVF 31 
OVF H2  H2  H  0 1 N N N N N N 10.782 -1.625 22.558 -3.001 0.197  1.874  H2  OVF 32 
OVF H3  H3  H  0 1 N N N N N N 10.736 -3.804 23.679 -5.024 -1.065 1.263  H3  OVF 33 
OVF H4  H4  H  0 1 N N N N N N 9.086  2.468  23.423 -1.464 0.831  2.476  H4  OVF 34 
OVF H5  H5  H  0 1 N N N N N N 9.527  1.395  24.795 0.264  1.179  2.227  H5  OVF 35 
OVF H6  H6  H  0 1 N N N N N N 11.797 0.034  24.360 -3.158 1.886  1.018  H6  OVF 36 
OVF H7  H7  H  0 1 N N N N N N 3.339  2.007  21.544 4.845  -3.907 2.164  H7  OVF 37 
OVF H8  H8  H  0 1 N N N N N N 5.364  0.681  22.089 3.115  -2.164 2.131  H8  OVF 38 
OVF H9  H9  H  0 1 N N N N N N 7.403  -1.104 21.774 1.738  1.318  0.611  H9  OVF 39 
OVF H10 H10 H  0 1 N N N N N N 8.757  -1.260 20.604 2.014  0.036  1.815  H10 OVF 40 
OVF H11 H11 H  0 1 N N N N N N 2.853  2.651  19.220 6.506  -4.046 0.356  H11 OVF 41 
OVF H12 H12 H  0 1 N N N N N N 4.359  1.969  17.378 6.466  -2.457 -1.493 H12 OVF 42 
OVF H13 H13 H  0 1 N N N N N N 7.433  -2.494 26.075 -2.779 -3.250 -1.649 H13 OVF 43 
OVF H14 H14 H  0 1 N N N N N N 9.529  -6.590 25.604 -4.869 -4.943 -1.172 H14 OVF 44 
OVF H15 H15 H  0 1 N N N N N N 9.177  -5.901 23.983 -6.078 -4.049 -2.124 H15 OVF 45 
OVF H16 H16 H  0 1 N N N N N N 10.731 -5.523 24.802 -4.344 -3.713 -2.347 H16 OVF 46 
OVF H17 H17 H  0 1 N N N N N N 7.656  -3.930 27.018 -6.727 -1.642 -0.056 H17 OVF 47 
OVF H18 H18 H  0 1 N N N N N N 7.246  -5.454 26.161 -7.221 -3.334 -0.298 H18 OVF 48 
OVF H19 H19 H  0 1 N N N N N N 8.540  -5.444 27.407 -6.332 -2.868 1.172  H19 OVF 49 
OVF H20 H20 H  0 1 N N N N N N 10.805 3.777  22.556 0.971  2.919  0.750  H20 OVF 50 
OVF H21 H21 H  0 1 N N N N N N 14.825 2.332  22.416 -1.980 5.451  -1.004 H21 OVF 51 
OVF H22 H22 H  0 1 N N N N N N 14.138 0.319  23.674 -3.748 3.915  -0.245 H22 OVF 52 
# 
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 
OVF N4  N3  DOUB Y N 1  
OVF N4  C17 SING Y N 2  
OVF C18 C17 DOUB Y N 3  
OVF C18 C19 SING Y N 4  
OVF N3  N2  SING Y N 5  
OVF C17 C22 SING Y N 6  
OVF C19 C20 DOUB Y N 7  
OVF N2  C22 SING Y N 8  
OVF N2  C16 SING N N 9  
OVF C22 C21 DOUB Y N 10 
OVF C20 C21 SING Y N 11 
OVF C16 C15 SING N N 12 
OVF O   C15 DOUB N N 13 
OVF CL  C13 SING N N 14 
OVF C15 N1  SING N N 15 
OVF C13 C12 DOUB Y N 16 
OVF C13 C14 SING Y N 17 
OVF C12 C11 SING Y N 18 
OVF C14 C9  DOUB Y N 19 
OVF N1  C5  SING N N 20 
OVF N1  C8  SING N N 21 
OVF C6  C5  DOUB Y N 22 
OVF C6  C7  SING Y N 23 
OVF C11 C10 DOUB Y N 24 
OVF C9  C8  SING N N 25 
OVF C9  C10 SING Y N 26 
OVF C5  C4  SING Y N 27 
OVF C7  C2  DOUB Y N 28 
OVF C4  C3  DOUB Y N 29 
OVF C1  N   SING N N 30 
OVF C2  C3  SING Y N 31 
OVF C2  N   SING N N 32 
OVF N   C   SING N N 33 
OVF C4  H1  SING N N 34 
OVF C6  H2  SING N N 35 
OVF C7  H3  SING N N 36 
OVF C8  H4  SING N N 37 
OVF C8  H5  SING N N 38 
OVF C10 H6  SING N N 39 
OVF C20 H7  SING N N 40 
OVF C21 H8  SING N N 41 
OVF C16 H9  SING N N 42 
OVF C16 H10 SING N N 43 
OVF C19 H11 SING N N 44 
OVF C18 H12 SING N N 45 
OVF C3  H13 SING N N 46 
OVF C1  H14 SING N N 47 
OVF C1  H15 SING N N 48 
OVF C1  H16 SING N N 49 
OVF C   H17 SING N N 50 
OVF C   H18 SING N N 51 
OVF C   H19 SING N N 52 
OVF C14 H20 SING N N 53 
OVF C12 H21 SING N N 54 
OVF C11 H22 SING N N 55 
# 
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 
OVF SMILES           ACDLabs              12.01 "CN(C)c1ccc(cc1)N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21"                                                                                      
OVF InChI            InChI                1.06  "InChI=1S/C23H22ClN5O/c1-27(2)19-10-12-20(13-11-19)28(15-17-6-5-7-18(24)14-17)23(30)16-29-22-9-4-3-8-21(22)25-26-29/h3-14H,15-16H2,1-2H3" 
OVF InChIKey         InChI                1.06  DJHGLSHYLFLFFG-UHFFFAOYSA-N                                                                                                               
OVF SMILES_CANONICAL CACTVS               3.385 "CN(C)c1ccc(cc1)N(Cc2cccc(Cl)c2)C(=O)Cn3nnc4ccccc34"                                                                                      
OVF SMILES           CACTVS               3.385 "CN(C)c1ccc(cc1)N(Cc2cccc(Cl)c2)C(=O)Cn3nnc4ccccc34"                                                                                      
OVF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc(cc1)N(Cc2cccc(c2)Cl)C(=O)Cn3c4ccccc4nn3"                                                                                      
OVF SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc(cc1)N(Cc2cccc(c2)Cl)C(=O)Cn3c4ccccc4nn3"                                                                                      
# 
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 
OVF "SYSTEMATIC NAME" ACDLabs              12.01 "2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide"     
OVF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(dimethylamino)phenyl]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 
OVF "Create component" 2023-08-18 RCSB 
OVF "Initial release"  2023-11-08 RCSB 
# 
