data_NVO
# 
_chem_comp.id                                    NVO 
_chem_comp.name                                  "2-(3-chlorophenyl)-N-(phthalazin-1-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-16 
_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                        297.739 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NVO 
_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        7GEU 
_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 
NVO N1  N1  N  0 1 Y N N N N N 7.081  -0.181 18.379 1.749  1.289  -0.545 N1  NVO 1  
NVO C4  C1  C  0 1 Y N N N N N 10.382 -0.778 22.741 -2.628 -1.039 -0.312 C4  NVO 2  
NVO C5  C2  C  0 1 N N N N N N 8.939  -1.106 22.429 -1.284 -1.620 0.046  C5  NVO 3  
NVO C6  C3  C  0 1 N N N N N N 8.424  -0.234 21.299 -0.214 -0.580 -0.167 C6  NVO 4  
NVO C7  C4  C  0 1 Y N N N N N 6.659  -0.243 19.636 2.061  0.083  -0.107 C7  NVO 5  
NVO C8  C5  C  0 1 Y N N N N N 5.427  1.286  17.778 3.903  2.053  -0.534 C8  NVO 6  
NVO C10 C6  C  0 1 Y N N N N N 3.711  2.043  19.415 5.727  0.560  0.184  C10 NVO 7  
NVO C13 C7  C  0 1 Y N N N N N 5.009  0.585  21.394 3.842  -1.463 0.624  C13 NVO 8  
NVO C15 C8  C  0 1 Y N N N N N 11.401 -1.436 22.064 -3.380 -0.394 0.652  C15 NVO 9  
NVO O   O1  O  0 1 N N N N N N 8.881  0.883  21.080 -0.514 0.524  -0.570 O   NVO 10 
NVO C3  C9  C  0 1 Y N N N N N 10.714 0.247  23.619 -3.105 -1.147 -1.604 C3  NVO 11 
NVO C2  C10 C  0 1 Y N N N N N 12.036 0.627  23.801 -4.337 -0.614 -1.934 C2  NVO 12 
NVO C1  C11 C  0 1 Y N N N N N 13.050 -0.028 23.120 -5.093 0.027  -0.970 C1  NVO 13 
NVO C   C12 C  0 1 Y N N N N N 12.711 -1.054 22.259 -4.611 0.144  0.322  C   NVO 14 
NVO CL  CL1 CL 0 0 N N N N N N 13.964 -1.871 21.367 -5.557 0.954  1.531  CL  NVO 15 
NVO N   N2  N  0 1 N N N N N N 7.521  -0.798 20.500 1.075  -0.877 0.090  N   NVO 16 
NVO C14 C13 C  0 1 Y N N N N N 5.546  0.559  20.082 3.417  -0.214 0.158  C14 NVO 17 
NVO C9  C14 C  0 1 Y N N N N N 4.884  1.319  19.077 4.372  0.812  -0.065 C9  NVO 18 
NVO N2  N3  N  0 1 Y N N N N N 6.492  0.601  17.458 2.616  2.210  -0.744 N2  NVO 19 
NVO C12 C15 C  0 1 Y N N N N N 3.876  1.302  21.677 5.168  -1.675 0.858  C12 NVO 20 
NVO C11 C16 C  0 1 Y N N N N N 3.230  2.025  20.689 6.106  -0.669 0.637  C11 NVO 21 
NVO H1  H1  H  0 1 N N N N N N 8.327  -0.933 23.327 -1.288 -1.928 1.092  H1  NVO 22 
NVO H2  H2  H  0 1 N N N N N N 8.865  -2.163 22.133 -1.081 -2.484 -0.587 H2  NVO 23 
NVO H3  H3  H  0 1 N N N N N N 4.936  1.858  17.005 4.591  2.865  -0.718 H3  NVO 24 
NVO H4  H4  H  0 1 N N N N N N 3.196  2.613  18.656 6.464  1.331  0.018  H4  NVO 25 
NVO H5  H5  H  0 1 N N N N N N 5.500  0.032  22.181 3.125  -2.251 0.800  H5  NVO 26 
NVO H6  H6  H  0 1 N N N N N N 11.168 -2.244 21.387 -3.007 -0.310 1.662  H6  NVO 27 
NVO H7  H7  H  0 1 N N N N N N 9.933  0.754  24.166 -2.515 -1.648 -2.358 H7  NVO 28 
NVO H8  H8  H  0 1 N N N N N N 12.276 1.436  24.475 -4.710 -0.698 -2.944 H8  NVO 29 
NVO H9  H9  H  0 1 N N N N N N 14.082 0.257  23.259 -6.055 0.444  -1.227 H9  NVO 30 
NVO H10 H10 H  0 1 N N N N N N 7.479  -1.796 20.553 1.315  -1.760 0.412  H10 NVO 31 
NVO H11 H11 H  0 1 N N N N N N 3.482  1.303  22.683 5.497  -2.638 1.219  H11 NVO 32 
NVO H12 H12 H  0 1 N N N N N N 2.336  2.580  20.931 7.151  -0.865 0.830  H12 NVO 33 
# 
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 
NVO N2  C8  DOUB Y N 1  
NVO N2  N1  SING Y N 2  
NVO C8  C9  SING Y N 3  
NVO N1  C7  DOUB Y N 4  
NVO C9  C10 DOUB Y N 5  
NVO C9  C14 SING Y N 6  
NVO C10 C11 SING Y N 7  
NVO C7  C14 SING Y N 8  
NVO C7  N   SING N N 9  
NVO C14 C13 DOUB Y N 10 
NVO N   C6  SING N N 11 
NVO C11 C12 DOUB Y N 12 
NVO O   C6  DOUB N N 13 
NVO C6  C5  SING N N 14 
NVO CL  C   SING N N 15 
NVO C13 C12 SING Y N 16 
NVO C15 C   DOUB Y N 17 
NVO C15 C4  SING Y N 18 
NVO C   C1  SING Y N 19 
NVO C5  C4  SING N N 20 
NVO C4  C3  DOUB Y N 21 
NVO C1  C2  DOUB Y N 22 
NVO C3  C2  SING Y N 23 
NVO C5  H1  SING N N 24 
NVO C5  H2  SING N N 25 
NVO C8  H3  SING N N 26 
NVO C10 H4  SING N N 27 
NVO C13 H5  SING N N 28 
NVO C15 H6  SING N N 29 
NVO C3  H7  SING N N 30 
NVO C2  H8  SING N N 31 
NVO C1  H9  SING N N 32 
NVO N   H10 SING N N 33 
NVO C12 H11 SING N N 34 
NVO C11 H12 SING N N 35 
# 
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 
NVO SMILES           ACDLabs              12.01 "Clc1cccc(c1)CC(=O)Nc1nncc2ccccc21"                                                                              
NVO InChI            InChI                1.06  "InChI=1S/C16H12ClN3O/c17-13-6-3-4-11(8-13)9-15(21)19-16-14-7-2-1-5-12(14)10-18-20-16/h1-8,10H,9H2,(H,19,20,21)" 
NVO InChIKey         InChI                1.06  ATNZGZHLHMEMFV-UHFFFAOYSA-N                                                                                      
NVO SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(CC(=O)Nc2nncc3ccccc23)c1"                                                                              
NVO SMILES           CACTVS               3.385 "Clc1cccc(CC(=O)Nc2nncc3ccccc23)c1"                                                                              
NVO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl"                                                                            
NVO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl"                                                                            
# 
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 
NVO "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-chlorophenyl)-N-(phthalazin-1-yl)acetamide"    
NVO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-chlorophenyl)-~{N}-phthalazin-1-yl-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 
NVO "Create component" 2023-08-16 RCSB 
NVO "Initial release"  2023-11-08 RCSB 
# 
