data_VWU
# 
_chem_comp.id                                    VWU 
_chem_comp.name                                  "2-chloro-N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 Cl3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-19 
_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                        383.656 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VWU 
_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        8U6C 
_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 
VWU C1  C1  C  0 1 N N N N N N 48.994 8.040  26.922 0.774  3.067  1.996  C1  VWU 1  
VWU C2  C2  C  0 1 Y N N N N N 48.262 8.381  25.728 1.708  2.394  1.144  C2  VWU 2  
VWU C3  C3  C  0 1 Y N N N N N 47.369 9.452  25.765 2.476  3.122  0.232  C3  VWU 3  
VWU C4  C4  C  0 1 Y N N N N N 46.697 9.819  24.612 3.375  2.469  -0.587 C4  VWU 4  
VWU C5  C5  C  0 1 Y N N N N N 46.873 9.139  23.423 3.519  1.095  -0.507 C5  VWU 5  
VWU C6  C6  C  0 1 Y N N N N N 47.792 8.104  23.370 2.760  0.364  0.397  C6  VWU 6  
VWU C8  C7  C  0 1 Y N N N N N 45.855 6.756  21.398 0.753  -1.181 -0.524 C8  VWU 7  
VWU O1  O1  O  0 1 N N N N N N 48.093 7.350  22.240 2.906  -0.985 0.470  O1  VWU 8  
VWU O2  O2  O  0 1 N N N N N N 44.364 2.025  19.735 -4.699 -0.118 0.872  O2  VWU 9  
VWU N2  N1  N  0 1 N N N N N N 44.367 3.842  21.083 -3.711 -0.369 -1.098 N2  VWU 10 
VWU N1  N2  N  0 1 N N N N N N 49.503 7.627  27.851 0.033  3.601  2.671  N1  VWU 11 
VWU C7  C8  C  0 1 Y N N N N N 47.185 7.127  21.219 1.867  -1.762 0.066  C7  VWU 12 
VWU C10 C9  C  0 1 N N N N N N 43.604 6.093  20.495 -1.516 -1.341 -1.565 C10 VWU 13 
VWU C11 C10 C  0 1 N N N N N N 43.452 4.615  20.260 -2.533 -0.983 -0.480 C11 VWU 14 
VWU C12 C11 C  0 1 N N N N N N 44.752 2.609  20.761 -4.744 0.030  -0.331 C12 VWU 15 
VWU C13 C12 C  0 1 N N N N N N 45.727 1.909  21.689 -5.956 0.661  -0.966 C13 VWU 16 
VWU C14 C13 C  0 1 Y N N N N N 45.533 6.790  19.027 -0.252 -3.343 -0.752 C14 VWU 17 
VWU C15 C14 C  0 1 Y N N N N N 46.836 7.206  18.833 0.858  -3.925 -0.170 C15 VWU 18 
VWU C16 C15 C  0 1 Y N N N N N 47.648 7.379  19.935 1.917  -3.138 0.243  C16 VWU 19 
VWU C17 C16 C  0 1 Y N N N N N 48.467 7.728  24.517 1.859  1.010  1.227  C17 VWU 20 
VWU C9  C17 C  0 1 Y N N N N N 45.030 6.550  20.298 -0.304 -1.972 -0.929 C9  VWU 21 
VWU CL1 CL1 CL 0 0 N N N N N N 45.575 11.142 24.666 4.328  3.375  -1.721 CL1 VWU 22 
VWU CL2 CL2 CL 0 0 N N N N N N 45.583 2.254  23.415 -7.155 1.084  0.312  CL2 VWU 23 
VWU CL3 CL3 CL 0 0 N N N N N N 49.285 7.903  19.715 3.308  -3.869 0.980  CL3 VWU 24 
VWU H1  H1  H  0 1 N N N N N N 47.203 9.991  26.686 2.365  4.194  0.167  H1  VWU 25 
VWU H2  H2  H  0 1 N N N N N N 46.302 9.410  22.547 4.225  0.590  -1.150 H2  VWU 26 
VWU H3  H3  H  0 1 N N N N N N 45.462 6.628  22.396 0.711  -0.111 -0.662 H3  VWU 27 
VWU H4  H4  H  0 1 N N N N N N 44.721 4.252  21.924 -3.747 -0.250 -2.060 H4  VWU 28 
VWU H5  H5  H  0 1 N N N N N N 42.956 6.634  19.789 -1.965 -2.044 -2.267 H5  VWU 29 
VWU H6  H6  H  0 1 N N N N N N 43.296 6.323  21.526 -1.218 -0.437 -2.097 H6  VWU 30 
VWU H7  H7  H  0 1 N N N N N N 42.420 4.320  20.501 -2.084 -0.280 0.222  H7  VWU 31 
VWU H8  H8  H  0 1 N N N N N N 43.657 4.400  19.201 -2.831 -1.887 0.052  H8  VWU 32 
VWU H9  H9  H  0 1 N N N N N N 45.592 0.826  21.555 -5.658 1.565  -1.498 H9  VWU 33 
VWU H10 H10 H  0 1 N N N N N N 46.743 2.193  21.378 -6.405 -0.041 -1.668 H10 VWU 34 
VWU H11 H11 H  0 1 N N N N N N 44.891 6.648  18.170 -1.080 -3.959 -1.070 H11 VWU 35 
VWU H12 H12 H  0 1 N N N N N N 47.212 7.392  17.838 0.896  -4.996 -0.032 H12 VWU 36 
VWU H13 H13 H  0 1 N N N N N N 49.169 6.909  24.471 1.268  0.442  1.931  H13 VWU 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 
VWU C15 C14 DOUB Y N 1  
VWU C15 C16 SING Y N 2  
VWU C14 C9  SING Y N 3  
VWU CL3 C16 SING N N 4  
VWU O2  C12 DOUB N N 5  
VWU C16 C7  DOUB Y N 6  
VWU C11 C10 SING N N 7  
VWU C11 N2  SING N N 8  
VWU C9  C10 SING N N 9  
VWU C9  C8  DOUB Y N 10 
VWU C12 N2  SING N N 11 
VWU C12 C13 SING N N 12 
VWU C7  C8  SING Y N 13 
VWU C7  O1  SING N N 14 
VWU C13 CL2 SING N N 15 
VWU O1  C6  SING N N 16 
VWU C6  C5  DOUB Y N 17 
VWU C6  C17 SING Y N 18 
VWU C5  C4  SING Y N 19 
VWU C17 C2  DOUB Y N 20 
VWU C4  CL1 SING N N 21 
VWU C4  C3  DOUB Y N 22 
VWU C2  C3  SING Y N 23 
VWU C2  C1  SING N N 24 
VWU C1  N1  TRIP N N 25 
VWU C3  H1  SING N N 26 
VWU C5  H2  SING N N 27 
VWU C8  H3  SING N N 28 
VWU N2  H4  SING N N 29 
VWU C10 H5  SING N N 30 
VWU C10 H6  SING N N 31 
VWU C11 H7  SING N N 32 
VWU C11 H8  SING N N 33 
VWU C13 H9  SING N N 34 
VWU C13 H10 SING N N 35 
VWU C14 H11 SING N N 36 
VWU C15 H12 SING N N 37 
VWU C17 H13 SING N N 38 
# 
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 
VWU SMILES           ACDLabs              12.01 "Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCNC(=O)CCl"                                                                                
VWU InChI            InChI                1.06  "InChI=1S/C17H13Cl3N2O2/c18-9-17(23)22-4-3-11-1-2-15(20)16(7-11)24-14-6-12(10-21)5-13(19)8-14/h1-2,5-8H,3-4,9H2,(H,22,23)" 
VWU InChIKey         InChI                1.06  FODVGONJGOTOHH-UHFFFAOYSA-N                                                                                                
VWU SMILES_CANONICAL CACTVS               3.385 "ClCC(=O)NCCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1"                                                                              
VWU SMILES           CACTVS               3.385 "ClCC(=O)NCCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1"                                                                              
VWU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CCNC(=O)CCl)Oc2cc(cc(c2)Cl)C#N)Cl"                                                                              
VWU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CCNC(=O)CCl)Oc2cc(cc(c2)Cl)C#N)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 
VWU "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}acetamide"               
VWU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-chloranyl-~{N}-[2-[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)phenyl]ethyl]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 
VWU "Create component" 2023-09-19 RCSB 
VWU "Initial release"  2023-11-08 RCSB 
# 
