data_NKU
# 
_chem_comp.id                                    NKU 
_chem_comp.name                                  "2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 Cl N4 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                        314.770 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NKU 
_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        7GEH 
_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 
NKU N1  N1  N  0 1 Y N N N N N 8.029  -0.287 19.522 -2.509 -0.139 -0.936 N1  NKU 1  
NKU N3  N2  N  0 1 Y N N N N N 7.552  0.267  17.486 -3.717 -1.972 -0.996 N3  NKU 2  
NKU C4  C1  C  0 1 Y N N N N N 14.331 -1.948 21.572 3.345  -2.009 1.023  C4  NKU 3  
NKU C5  C2  C  0 1 Y N N N N N 14.831 -2.504 22.744 4.527  -1.671 0.391  C5  NKU 4  
NKU C6  C3  C  0 1 Y N N N N N 14.280 -2.117 23.951 4.762  -0.359 0.020  C6  NKU 5  
NKU C7  C4  C  0 1 Y N N N N N 13.256 -1.190 24.017 3.813  0.614  0.282  C7  NKU 6  
NKU C8  C5  C  0 1 N N N N N N 9.747  0.002  21.253 -0.437 0.676  0.031  C8  NKU 7  
NKU C10 C6  C  0 1 Y N N N N N 6.572  0.773  18.308 -4.454 -1.043 -0.356 C10 NKU 8  
NKU C13 C7  C  0 1 Y N N N N N 5.026  1.698  20.413 -5.476 1.222  0.877  C13 NKU 9  
NKU C15 C8  C  0 1 Y N N N N N 6.870  0.424  19.621 -3.696 0.140  -0.301 C15 NKU 10 
NKU O   O1  O  0 1 N N N N N N 9.949  1.120  20.797 -0.677 -0.090 0.940  O   NKU 11 
NKU C9  C9  C  0 1 N N N N N N 8.786  -0.957 20.557 -1.385 0.780  -1.136 C9  NKU 12 
NKU C14 C10 C  0 1 Y N N N N N 6.105  0.869  20.693 -4.217 1.270  0.320  C14 NKU 13 
NKU C12 C11 C  0 1 Y N N N N N 4.716  2.051  19.100 -6.226 0.054  0.823  C12 NKU 14 
NKU C11 C12 C  0 1 Y N N N N N 5.477  1.590  18.036 -5.733 -1.064 0.217  C11 NKU 15 
NKU N2  N3  N  0 1 Y N N N N N 8.421  -0.360 18.225 -2.583 -1.477 -1.349 N2  NKU 16 
NKU N   N4  N  0 1 N N N N N N 10.340 -0.421 22.392 0.677  1.434  0.064  N   NKU 17 
NKU C   C13 C  0 1 N N N N N N 9.911  -1.577 23.179 0.966  2.360  -1.034 C   NKU 18 
NKU C1  C14 C  0 1 N N N N N N 11.533 0.258  22.885 1.598  1.333  1.199  C1  NKU 19 
NKU C2  C15 C  0 1 Y N N N N N 12.738 -0.649 22.841 2.631  0.274  0.913  C2  NKU 20 
NKU CL  CL1 CL 0 0 N N N N N N 14.864 -2.839 25.434 6.246  0.067  -0.773 CL  NKU 21 
NKU C3  C16 C  0 1 Y N N N N N 13.292 -1.030 21.624 2.398  -1.038 1.283  C3  NKU 22 
NKU H1  H1  H  0 1 N N N N N N 14.752 -2.231 20.619 3.160  -3.034 1.308  H1  NKU 23 
NKU H2  H2  H  0 1 N N N N N N 15.635 -3.225 22.712 5.268  -2.430 0.187  H2  NKU 24 
NKU H3  H3  H  0 1 N N N N N N 12.859 -0.887 24.975 3.995  1.638  -0.007 H3  NKU 25 
NKU H4  H4  H  0 1 N N N N N N 4.419  2.074  21.223 -5.882 2.099  1.360  H4  NKU 26 
NKU H5  H5  H  0 1 N N N N N N 8.088  -1.368 21.302 -0.861 0.518  -2.054 H5  NKU 27 
NKU H6  H6  H  0 1 N N N N N N 9.363  -1.777 20.104 -1.760 1.801  -1.210 H6  NKU 28 
NKU H7  H7  H  0 1 N N N N N N 6.341  0.581  21.707 -3.638 2.180  0.365  H7  NKU 29 
NKU H8  H8  H  0 1 N N N N N N 3.870  2.694  18.909 -7.211 0.031  1.265  H8  NKU 30 
NKU H9  H9  H  0 1 N N N N N N 5.226  1.858  17.020 -6.323 -1.968 0.188  H9  NKU 31 
NKU H10 H10 H  0 1 N N N N N N 10.570 -1.691 24.053 0.518  3.330  -0.819 H10 NKU 32 
NKU H11 H11 H  0 1 N N N N N N 8.876  -1.426 23.518 2.045  2.472  -1.140 H11 NKU 33 
NKU H12 H12 H  0 1 N N N N N N 9.965  -2.483 22.558 0.549  1.965  -1.961 H12 NKU 34 
NKU H13 H13 H  0 1 N N N N N N 11.727 1.142  22.259 2.093  2.292  1.351  H13 NKU 35 
NKU H14 H14 H  0 1 N N N N N N 11.361 0.575  23.924 1.041  1.065  2.096  H14 NKU 36 
NKU H15 H15 H  0 1 N N N N N N 12.909 -0.606 20.708 1.474  -1.303 1.777  H15 NKU 37 
# 
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 
NKU N3  N2  DOUB Y N 1  
NKU N3  C10 SING Y N 2  
NKU C11 C10 DOUB Y N 3  
NKU C11 C12 SING Y N 4  
NKU N2  N1  SING Y N 5  
NKU C10 C15 SING Y N 6  
NKU C12 C13 DOUB Y N 7  
NKU N1  C15 SING Y N 8  
NKU N1  C9  SING N N 9  
NKU C15 C14 DOUB Y N 10 
NKU C13 C14 SING Y N 11 
NKU C9  C8  SING N N 12 
NKU O   C8  DOUB N N 13 
NKU C8  N   SING N N 14 
NKU C4  C3  DOUB Y N 15 
NKU C4  C5  SING Y N 16 
NKU C3  C2  SING Y N 17 
NKU N   C1  SING N N 18 
NKU N   C   SING N N 19 
NKU C5  C6  DOUB Y N 20 
NKU C2  C1  SING N N 21 
NKU C2  C7  DOUB Y N 22 
NKU C6  C7  SING Y N 23 
NKU C6  CL  SING N N 24 
NKU C4  H1  SING N N 25 
NKU C5  H2  SING N N 26 
NKU C7  H3  SING N N 27 
NKU C13 H4  SING N N 28 
NKU C9  H5  SING N N 29 
NKU C9  H6  SING N N 30 
NKU C14 H7  SING N N 31 
NKU C12 H8  SING N N 32 
NKU C11 H9  SING N N 33 
NKU C   H10 SING N N 34 
NKU C   H11 SING N N 35 
NKU C   H12 SING N N 36 
NKU C1  H13 SING N N 37 
NKU C1  H14 SING N N 38 
NKU C3  H15 SING N N 39 
# 
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 
NKU SMILES           ACDLabs              12.01 "Clc1cccc(c1)CN(C)C(=O)Cn1nnc2ccccc21"                                                                      
NKU InChI            InChI                1.06  "InChI=1S/C16H15ClN4O/c1-20(10-12-5-4-6-13(17)9-12)16(22)11-21-15-8-3-2-7-14(15)18-19-21/h2-9H,10-11H2,1H3" 
NKU InChIKey         InChI                1.06  HSYVELSOLBWEKK-UHFFFAOYSA-N                                                                                 
NKU SMILES_CANONICAL CACTVS               3.385 "CN(Cc1cccc(Cl)c1)C(=O)Cn2nnc3ccccc23"                                                                      
NKU SMILES           CACTVS               3.385 "CN(Cc1cccc(Cl)c1)C(=O)Cn2nnc3ccccc23"                                                                      
NKU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(Cc1cccc(c1)Cl)C(=O)Cn2c3ccccc3nn2"                                                                      
NKU SMILES           "OpenEye OEToolkits" 2.0.7 "CN(Cc1cccc(c1)Cl)C(=O)Cn2c3ccccc3nn2"                                                                      
# 
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 
NKU "SYSTEMATIC NAME" ACDLabs              12.01 "2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide"      
NKU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-methyl-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 
NKU "Create component" 2023-08-16 RCSB 
NKU "Initial release"  2023-11-08 RCSB 
# 
