data_VTV
# 
_chem_comp.id                                    VTV 
_chem_comp.name                                  "N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}-N-methylprop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 Cl2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-18 
_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                        375.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VTV 
_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        8U6E 
_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 
VTV C12 C1  C  0 1 N N N N N N 49.847 -29.931 33.914 -2.250 -0.354 0.781  C12 VTV 1  
VTV C13 C2  C  0 1 N N N N N N 50.308 -30.973 32.909 -2.859 0.164  -0.523 C13 VTV 2  
VTV C15 C3  C  0 1 N N N N N N 50.127 -32.913 34.572 -5.170 0.765  -0.040 C15 VTV 3  
VTV C1  C4  C  0 1 Y N N N N N 52.981 -29.139 36.673 0.763  -3.255 -0.107 C1  VTV 4  
VTV C10 C5  C  0 1 Y N N N N N 50.661 -29.484 36.228 0.123  -0.973 0.286  C10 VTV 5  
VTV C11 C6  C  0 1 Y N N N N N 50.979 -29.653 34.893 -1.186 -1.375 0.468  C11 VTV 6  
VTV C14 C7  C  0 1 N N N N N N 52.113 -32.721 33.104 -3.539 2.573  -0.106 C14 VTV 7  
VTV C16 C8  C  0 1 N N N N N N 48.765 -32.495 35.134 -6.209 1.761  0.266  C16 VTV 8  
VTV C17 C9  C  0 1 N N N N N N 48.073 -33.374 35.824 -7.470 1.375  0.441  C17 VTV 9  
VTV C18 C10 C  0 1 Y N N N N N 52.287 -29.573 34.438 -1.520 -2.713 0.373  C18 VTV 10 
VTV C19 C11 C  0 1 Y N N N N N 53.297 -29.314 35.330 -0.547 -3.652 0.081  C19 VTV 11 
VTV C2  C12 C  0 1 Y N N N N N 51.665 -29.213 37.113 1.102  -1.912 -0.002 C2  VTV 12 
VTV C3  C13 C  0 1 Y N N N N N 50.229 -28.339 38.813 2.678  -0.197 -0.058 C3  VTV 13 
VTV C4  C14 C  0 1 Y N N N N N 49.392 -28.896 39.765 3.036  0.320  1.176  C4  VTV 14 
VTV C5  C15 C  0 1 Y N N N N N 48.262 -28.212 40.169 3.335  1.678  1.299  C5  VTV 15 
VTV C6  C16 C  0 1 N N N N N N 47.324 -28.823 41.199 3.706  2.220  2.571  C6  VTV 16 
VTV C7  C17 C  0 1 Y N N N N N 47.972 -26.965 39.633 3.273  2.506  0.176  C7  VTV 17 
VTV C8  C18 C  0 1 Y N N N N N 48.815 -26.399 38.697 2.915  1.979  -1.049 C8  VTV 18 
VTV C9  C19 C  0 1 Y N N N N N 49.952 -27.079 38.289 2.618  0.633  -1.169 C9  VTV 19 
VTV N1  N1  N  0 1 N N N N N N 46.621 -29.266 41.962 4.001  2.649  3.581  N1  VTV 20 
VTV N2  N2  N  0 1 N N N N N N 50.839 -32.182 33.544 -3.893 1.156  -0.218 N2  VTV 21 
VTV O1  O1  O  0 1 N N N N N N 51.387 -29.055 38.469 2.391  -1.520 -0.182 O1  VTV 22 
VTV O2  O2  O  0 1 N N N N N N 50.641 -33.900 34.977 -5.465 -0.411 -0.133 O2  VTV 23 
VTV CL1 CL1 CL 0 0 N N N N N N 54.253 -28.811 37.884 1.985  -4.434 -0.468 CL1 VTV 24 
VTV CL2 CL2 CL 0 0 N N N N N N 48.389 -24.801 38.019 2.837  3.010  -2.444 CL2 VTV 25 
VTV H5  H1  H  0 1 N N N N N N 49.579 -29.003 33.387 -1.806 0.476  1.331  H5  VTV 26 
VTV H6  H2  H  0 1 N N N N N N 48.970 -30.308 34.461 -3.029 -0.816 1.388  H6  VTV 27 
VTV H7  H3  H  0 1 N N N N N N 51.096 -30.531 32.282 -2.080 0.626  -1.129 H7  VTV 28 
VTV H8  H4  H  0 1 N N N N N N 49.452 -31.255 32.278 -3.303 -0.666 -1.072 H8  VTV 29 
VTV H4  H5  H  0 1 N N N N N N 49.638 -29.565 36.564 0.384  0.072  0.368  H4  VTV 30 
VTV H9  H6  H  0 1 N N N N N N 52.351 -33.623 33.687 -3.628 3.048  -1.083 H9  VTV 31 
VTV H10 H7  H  0 1 N N N N N N 52.052 -32.980 32.037 -4.212 3.062  0.598  H10 VTV 32 
VTV H11 H8  H  0 1 N N N N N N 52.901 -31.968 33.254 -2.512 2.664  0.249  H11 VTV 33 
VTV H12 H9  H  0 1 N N N N N N 48.381 -31.499 34.967 -5.948 2.806  0.348  H12 VTV 34 
VTV H14 H10 H  0 1 N N N N N N 47.110 -33.104 36.231 -8.232 2.107  0.665  H14 VTV 35 
VTV H13 H11 H  0 1 N N N N N N 48.468 -34.366 35.984 -7.731 0.331  0.359  H13 VTV 36 
VTV H15 H12 H  0 1 N N N N N N 52.509 -29.713 33.390 -2.542 -3.026 0.525  H15 VTV 37 
VTV H16 H13 H  0 1 N N N N N N 54.321 -29.247 34.994 -0.812 -4.696 -0.000 H16 VTV 38 
VTV H1  H14 H  0 1 N N N N N N 49.622 -29.862 40.190 3.082  -0.325 2.041  H1  VTV 39 
VTV H2  H15 H  0 1 N N N N N N 47.085 -26.436 39.949 3.503  3.557  0.267  H2  VTV 40 
VTV H3  H16 H  0 1 N N N N N N 50.621 -26.633 37.567 2.339  0.227  -2.130 H3  VTV 41 
# 
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 
VTV C13 N2  SING N N 1  
VTV C13 C12 SING N N 2  
VTV C14 N2  SING N N 3  
VTV N2  C15 SING N N 4  
VTV C12 C11 SING N N 5  
VTV C18 C11 DOUB Y N 6  
VTV C18 C19 SING Y N 7  
VTV C15 O2  DOUB N N 8  
VTV C15 C16 SING N N 9  
VTV C11 C10 SING Y N 10 
VTV C16 C17 DOUB N N 11 
VTV C19 C1  DOUB Y N 12 
VTV C10 C2  DOUB Y N 13 
VTV C1  C2  SING Y N 14 
VTV C1  CL1 SING N N 15 
VTV C2  O1  SING N N 16 
VTV CL2 C8  SING N N 17 
VTV C9  C8  DOUB Y N 18 
VTV C9  C3  SING Y N 19 
VTV O1  C3  SING N N 20 
VTV C8  C7  SING Y N 21 
VTV C3  C4  DOUB Y N 22 
VTV C7  C5  DOUB Y N 23 
VTV C4  C5  SING Y N 24 
VTV C5  C6  SING N N 25 
VTV C6  N1  TRIP N N 26 
VTV C12 H5  SING N N 27 
VTV C12 H6  SING N N 28 
VTV C13 H7  SING N N 29 
VTV C13 H8  SING N N 30 
VTV C10 H4  SING N N 31 
VTV C14 H9  SING N N 32 
VTV C14 H10 SING N N 33 
VTV C14 H11 SING N N 34 
VTV C16 H12 SING N N 35 
VTV C17 H14 SING N N 36 
VTV C17 H13 SING N N 37 
VTV C18 H15 SING N N 38 
VTV C19 H16 SING N N 39 
VTV C4  H1  SING N N 40 
VTV C7  H2  SING N N 41 
VTV C9  H3  SING N N 42 
# 
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 
VTV SMILES           ACDLabs              12.01 "Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCN(C)C(=O)C=C"                                                                           
VTV InChI            InChI                1.06  "InChI=1S/C19H16Cl2N2O2/c1-3-19(24)23(2)7-6-13-4-5-17(21)18(10-13)25-16-9-14(12-22)8-15(20)11-16/h3-5,8-11H,1,6-7H2,2H3" 
VTV InChIKey         InChI                1.06  PBOUIGVVAWCXLX-UHFFFAOYSA-N                                                                                              
VTV SMILES_CANONICAL CACTVS               3.385 "CN(CCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C"                                                                         
VTV SMILES           CACTVS               3.385 "CN(CCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C"                                                                         
VTV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CCc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C"                                                                         
VTV SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CCc1ccc(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 
VTV "SYSTEMATIC NAME" ACDLabs              12.01 "N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}-N-methylprop-2-enamide"               
VTV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)phenyl]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 
VTV "Create component" 2023-09-18 RCSB 
VTV "Initial release"  2023-11-08 RCSB 
# 
