data_VTS
# 
_chem_comp.id                                    VTS 
_chem_comp.name                                  "N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 Cl2 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-18 
_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                        391.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VTS 
_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        8U6D 
_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 
VTS C1  C1  C  0 1 N N N N N N 52.145 -41.873 34.567 -6.578 -1.798 1.917  C1  VTS 1  
VTS C2  C2  C  0 1 N N N N N N 51.146 -41.028 34.506 -5.534 -1.941 1.106  C2  VTS 2  
VTS C3  C3  C  0 1 N N N N N N 51.104 -39.930 33.501 -5.308 -0.976 0.020  C3  VTS 3  
VTS C4  C4  C  0 1 N N N N N N 49.117 -39.194 34.699 -3.324 -2.241 -0.614 C4  VTS 4  
VTS C5  C5  C  0 1 N N N N N N 49.830 -38.061 32.560 -4.025 -0.160 -1.885 C5  VTS 5  
VTS N2  N1  N  0 1 N N N N N N 46.549 -36.285 41.683 2.530  -3.757 3.220  N2  VTS 6  
VTS C10 C6  C  0 1 Y N N N N N 53.027 -35.433 36.879 0.902  3.204  0.390  C10 VTS 7  
VTS C11 C7  C  0 1 Y N N N N N 51.676 -35.473 37.181 1.256  1.868  0.252  C11 VTS 8  
VTS C6  C8  C  0 1 N N N N N N 50.704 -36.850 32.725 -3.147 0.985  -1.375 C6  VTS 9  
VTS C7  C9  C  0 1 Y N N N N N 51.245 -36.116 34.932 -0.944 1.375  -0.571 C7  VTS 10 
VTS C8  C10 C  0 1 Y N N N N N 52.588 -36.000 34.618 -1.296 2.709  -0.422 C8  VTS 11 
VTS C9  C11 C  0 1 Y N N N N N 53.484 -35.628 35.598 -0.372 3.621  0.053  C9  VTS 12 
VTS O1  O1  O  0 1 N N N N N N 51.970 -39.770 32.645 -6.076 -0.046 -0.137 O1  VTS 13 
VTS N1  N2  N  0 1 N N N N N N 50.069 -39.072 33.588 -4.250 -1.121 -0.802 N1  VTS 14 
VTS C12 C12 C  0 1 Y N N N N N 50.079 -34.756 38.791 2.812  0.143  0.427  C12 VTS 15 
VTS C13 C13 C  0 1 Y N N N N N 49.583 -33.622 38.178 3.342  -0.305 -0.776 C13 VTS 16 
VTS C14 C14 C  0 1 Y N N N N N 48.357 -33.126 38.581 3.658  -1.642 -0.942 C14 VTS 17 
VTS C15 C15 C  0 1 Y N N N N N 47.588 -33.798 39.519 3.451  -2.538 0.088  C15 VTS 18 
VTS C16 C16 C  0 1 Y N N N N N 48.046 -34.988 40.056 2.920  -2.096 1.301  C16 VTS 19 
VTS C17 C17 C  0 1 N N N N N N 47.270 -35.653 41.070 2.702  -3.022 2.371  C17 VTS 20 
VTS C18 C18 C  0 1 Y N N N N N 49.308 -35.451 39.692 2.600  -0.747 1.466  C18 VTS 21 
VTS C19 C19 C  0 1 Y N N N N N 50.792 -35.910 36.221 0.332  0.954  -0.229 C19 VTS 22 
VTS O2  O2  O  0 1 N N N N N N 50.280 -36.480 34.033 -1.852 0.481  -1.043 O2  VTS 23 
VTS O3  O3  O  0 1 N N N N N N 51.289 -35.342 38.477 2.508  1.458  0.587  O3  VTS 24 
VTS CL1 CL1 CL 0 0 N N N N N N 54.133 -34.960 38.125 2.058  4.350  0.992  CL1 VTS 25 
VTS CL2 CL2 CL 0 0 N N N N N N 47.766 -31.652 37.841 4.319  -2.194 -2.450 CL2 VTS 26 
VTS H1  H1  H  0 1 N N N N N N 52.970 -41.785 33.876 -7.260 -0.972 1.778  H1  VTS 27 
VTS H2  H2  H  0 1 N N N N N N 52.144 -42.658 35.309 -6.746 -2.509 2.712  H2  VTS 28 
VTS H3  H3  H  0 1 N N N N N N 50.329 -41.131 35.205 -4.851 -2.767 1.245  H3  VTS 29 
VTS H4  H4  H  0 1 N N N N N N 49.444 -39.996 35.377 -3.664 -3.096 -1.198 H4  VTS 30 
VTS H5  H5  H  0 1 N N N N N N 49.074 -38.243 35.251 -2.328 -1.949 -0.944 H5  VTS 31 
VTS H6  H6  H  0 1 N N N N N N 48.119 -39.433 34.302 -3.292 -2.512 0.442  H6  VTS 32 
VTS H7  H7  H  0 1 N N N N N N 48.778 -37.746 32.614 -4.982 0.238  -2.221 H7  VTS 33 
VTS H8  H8  H  0 1 N N N N N N 50.029 -38.507 31.574 -3.526 -0.658 -2.716 H8  VTS 34 
VTS H9  H9  H  0 1 N N N N N N 51.775 -37.100 32.689 -3.053 1.744  -2.152 H9  VTS 35 
VTS H10 H10 H  0 1 N N N N N N 50.484 -36.072 31.979 -3.604 1.427  -0.489 H10 VTS 36 
VTS H11 H11 H  0 1 N N N N N N 52.931 -36.199 33.614 -2.290 3.037  -0.688 H11 VTS 37 
VTS H12 H12 H  0 1 N N N N N N 54.529 -35.492 35.362 -0.646 4.660  0.161  H12 VTS 38 
VTS H13 H13 H  0 1 N N N N N N 50.144 -33.131 37.397 3.506  0.391  -1.584 H13 VTS 39 
VTS H14 H14 H  0 1 N N N N N N 46.636 -33.394 39.829 3.699  -3.581 -0.045 H14 VTS 40 
VTS H15 H15 H  0 1 N N N N N N 49.685 -36.367 40.123 2.189  -0.399 2.402  H15 VTS 41 
VTS H16 H16 H  0 1 N N N N N N 49.757 -36.090 36.472 0.608  -0.084 -0.345 H16 VTS 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 
VTS C5  C6  SING N N 1  
VTS C5  N1  SING N N 2  
VTS O1  C3  DOUB N N 3  
VTS C6  O2  SING N N 4  
VTS C3  N1  SING N N 5  
VTS C3  C2  SING N N 6  
VTS N1  C4  SING N N 7  
VTS O2  C7  SING N N 8  
VTS C2  C1  DOUB N N 9  
VTS C8  C7  DOUB Y N 10 
VTS C8  C9  SING Y N 11 
VTS C7  C19 SING Y N 12 
VTS C9  C10 DOUB Y N 13 
VTS C19 C11 DOUB Y N 14 
VTS C10 C11 SING Y N 15 
VTS C10 CL1 SING N N 16 
VTS C11 O3  SING N N 17 
VTS CL2 C14 SING N N 18 
VTS C13 C14 DOUB Y N 19 
VTS C13 C12 SING Y N 20 
VTS O3  C12 SING N N 21 
VTS C14 C15 SING Y N 22 
VTS C12 C18 DOUB Y N 23 
VTS C15 C16 DOUB Y N 24 
VTS C18 C16 SING Y N 25 
VTS C16 C17 SING N N 26 
VTS C17 N2  TRIP N N 27 
VTS C1  H1  SING N N 28 
VTS C1  H2  SING N N 29 
VTS C2  H3  SING N N 30 
VTS C4  H4  SING N N 31 
VTS C4  H5  SING N N 32 
VTS C4  H6  SING N N 33 
VTS C5  H7  SING N N 34 
VTS C5  H8  SING N N 35 
VTS C6  H9  SING N N 36 
VTS C6  H10 SING N N 37 
VTS C8  H11 SING N N 38 
VTS C9  H12 SING N N 39 
VTS C13 H13 SING N N 40 
VTS C15 H14 SING N N 41 
VTS C18 H15 SING N N 42 
VTS C19 H16 SING N N 43 
# 
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 
VTS SMILES           ACDLabs              12.01 "Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)OCCN(C)C(=O)C=C"                                                                             
VTS InChI            InChI                1.06  "InChI=1S/C19H16Cl2N2O3/c1-3-19(24)23(2)6-7-25-15-4-5-17(21)18(11-15)26-16-9-13(12-22)8-14(20)10-16/h3-5,8-11H,1,6-7H2,2H3" 
VTS InChIKey         InChI                1.06  MYJVBQAXXKBPNA-UHFFFAOYSA-N                                                                                                 
VTS SMILES_CANONICAL CACTVS               3.385 "CN(CCOc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C"                                                                           
VTS SMILES           CACTVS               3.385 "CN(CCOc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C"                                                                           
VTS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CCOc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C"                                                                           
VTS SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CCOc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C"                                                                           
# 
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 
VTS "SYSTEMATIC NAME" ACDLabs              12.01 "N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide"               
VTS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)phenoxy]ethyl]-~{N}-methyl-prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VTS "Create component" 2023-09-18 RCSB 
VTS "Initial release"  2023-11-08 RCSB 
# 
