data_VYT
# 
_chem_comp.id                                    VYT 
_chem_comp.name                                  "Azo-Combretastatin A4 (trans)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-methoxy-5-[(E)-(3,4,5-trimethoxyphenyl)diazenyl]phenol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-20 
_chem_comp.pdbx_modified_date                    2023-09-22 
_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                        318.325 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VYT 
_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        7YZ1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
VYT N1  N1  N 0 1 N N N 14.289 -17.202 17.300 -0.130 0.566  -0.056 N1  VYT 1  
VYT C7  C1  C 0 1 Y N N 13.688 -19.940 14.946 3.465  1.209  -0.133 C7  VYT 2  
VYT C8  C2  C 0 1 N N N 15.709 -21.005 14.360 3.750  3.571  -0.136 C8  VYT 3  
VYT C9  C3  C 0 1 Y N N 12.308 -19.860 14.708 3.959  -0.092 -0.152 C9  VYT 4  
VYT O1  O1  O 0 1 N N N 14.308 -20.937 14.260 4.326  2.263  -0.151 O1  VYT 5  
VYT C1  C4  C 0 1 Y N N 15.741 -13.769 20.530 -5.030 0.229  0.064  C1  VYT 6  
VYT C5  C5  C 0 1 Y N N 13.518 -18.088 16.456 1.217  0.349  -0.088 C5  VYT 7  
VYT C6  C6  C 0 1 Y N N 14.305 -19.064 15.835 2.101  1.433  -0.101 C6  VYT 8  
VYT C4  C7  C 0 1 Y N N 14.435 -15.592 18.906 -2.292 -0.217 -0.011 C4  VYT 9  
VYT O4  O2  O 0 1 N N N 13.610 -13.456 21.688 -5.402 -2.126 0.036  O4  VYT 10 
VYT C3  C8  C 0 1 Y N N 15.794 -15.336 18.713 -2.791 1.088  0.019  C3  VYT 11 
VYT O3  O3  O 0 1 N N N 10.235 -18.843 14.988 3.568  -2.443 -0.159 O3  VYT 12 
VYT C2  C9  C 0 1 Y N N 16.448 -14.423 19.527 -4.152 1.305  0.057  C2  VYT 13 
VYT N   N2  N 0 1 N N N 13.640 -16.486 18.096 -0.945 -0.434 -0.044 N   VYT 14 
VYT C   C10 C 0 1 N N N 17.432 -12.196 20.959 -6.804 1.810  0.125  C   VYT 15 
VYT O   O4  O 0 1 N N N 16.295 -12.888 21.413 -6.370 0.449  0.095  O   VYT 16 
VYT C10 C11 C 0 1 N N N 11.581 -20.342 12.583 5.970  -0.419 1.074  C10 VYT 17 
VYT C11 C12 C 0 1 Y N N 11.549 -18.872 15.346 3.082  -1.173 -0.139 C11 VYT 18 
VYT C12 C13 C 0 1 N N N 9.350  -18.255 15.912 2.611  -3.504 -0.144 C12 VYT 19 
VYT C13 C14 C 0 1 Y N N 12.149 -17.970 16.224 1.717  -0.957 -0.107 C13 VYT 20 
VYT C14 C15 C 0 1 Y N N 13.710 -14.950 19.915 -3.177 -1.301 0.002  C14 VYT 21 
VYT C15 C16 C 0 1 Y N N 14.371 -14.028 20.724 -4.539 -1.075 0.034  C15 VYT 22 
VYT O2  O5  O 0 1 N N N 11.712 -20.796 13.913 5.301  -0.308 -0.184 O2  VYT 23 
VYT H6  H1  H 0 1 N N N 16.079 -21.850 13.762 4.544  4.317  -0.153 H6  VYT 24 
VYT H7  H2  H 0 1 N N N 16.149 -20.069 13.984 3.113  3.698  -1.011 H7  VYT 25 
VYT H8  H3  H 0 1 N N N 15.995 -21.148 15.413 3.154  3.695  0.768  H8  VYT 26 
VYT H5  H4  H 0 1 N N N 15.363 -19.136 16.040 1.719  2.442  -0.086 H5  VYT 27 
VYT H17 H5  H 0 1 N N N 14.138 -12.845 22.188 -5.670 -2.417 -0.846 H17 VYT 28 
VYT H4  H6  H 0 1 N N N 16.335 -15.848 17.931 -2.111 1.927  0.009  H4  VYT 29 
VYT H3  H7  H 0 1 N N N 17.499 -14.221 19.383 -4.537 2.314  0.080  H3  VYT 30 
VYT H2  H8  H 0 1 N N N 17.790 -11.519 21.749 -7.893 1.844  0.148  H2  VYT 31 
VYT H1  H9  H 0 1 N N N 18.224 -12.917 20.708 -6.407 2.299  1.014  H1  VYT 32 
VYT H   H10 H 0 1 N N N 17.172 -11.611 20.065 -6.444 2.326  -0.765 H   VYT 33 
VYT H9  H11 H 0 1 N N N 11.098 -21.121 11.975 7.034  -0.590 0.906  H9  VYT 34 
VYT H10 H12 H 0 1 N N N 10.966 -19.430 12.566 5.835  0.502  1.640  H10 VYT 35 
VYT H11 H13 H 0 1 N N N 12.577 -20.121 12.171 5.552  -1.255 1.635  H11 VYT 36 
VYT H12 H14 H 0 1 N N N 8.326  -18.291 15.513 2.007  -3.436 0.761  H12 VYT 37 
VYT H14 H15 H 0 1 N N N 9.393  -18.807 16.863 1.966  -3.424 -1.019 H14 VYT 38 
VYT H13 H16 H 0 1 N N N 9.641  -17.208 16.082 3.131  -4.462 -0.162 H13 VYT 39 
VYT H15 H17 H 0 1 N N N 11.568 -17.201 16.711 1.036  -1.796 -0.097 H15 VYT 40 
VYT H16 H18 H 0 1 N N N 12.662 -15.164 20.064 -2.796 -2.311 -0.022 H16 VYT 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 
VYT C10 O2  SING N N 1  
VYT O2  C9  SING N N 2  
VYT O1  C8  SING N N 3  
VYT O1  C7  SING N N 4  
VYT C9  C7  DOUB Y N 5  
VYT C9  C11 SING Y N 6  
VYT C7  C6  SING Y N 7  
VYT O3  C11 SING N N 8  
VYT O3  C12 SING N N 9  
VYT C11 C13 DOUB Y N 10 
VYT C6  C5  DOUB Y N 11 
VYT C13 C5  SING Y N 12 
VYT C5  N1  SING N N 13 
VYT N1  N   DOUB N N 14 
VYT N   C4  SING N N 15 
VYT C3  C4  DOUB Y N 16 
VYT C3  C2  SING Y N 17 
VYT C4  C14 SING Y N 18 
VYT C2  C1  DOUB Y N 19 
VYT C14 C15 DOUB Y N 20 
VYT C1  C15 SING Y N 21 
VYT C1  O   SING N N 22 
VYT C15 O4  SING N N 23 
VYT C   O   SING N N 24 
VYT C8  H6  SING N N 25 
VYT C8  H7  SING N N 26 
VYT C8  H8  SING N N 27 
VYT C6  H5  SING N N 28 
VYT O4  H17 SING N N 29 
VYT C3  H4  SING N N 30 
VYT C2  H3  SING N N 31 
VYT C   H2  SING N N 32 
VYT C   H1  SING N N 33 
VYT C   H   SING N N 34 
VYT C10 H9  SING N N 35 
VYT C10 H10 SING N N 36 
VYT C10 H11 SING N N 37 
VYT C12 H12 SING N N 38 
VYT C12 H14 SING N N 39 
VYT C12 H13 SING N N 40 
VYT C13 H15 SING N N 41 
VYT C14 H16 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 
VYT InChI            InChI                1.06  "InChI=1S/C16H18N2O5/c1-20-13-6-5-10(7-12(13)19)17-18-11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9,19H,1-4H3/b18-17+" 
VYT InChIKey         InChI                1.06  AIRZFEKQGRSBNX-ISLYRVAYSA-N                                                                                     
VYT SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2"                                                                          
VYT SMILES           CACTVS               3.385 "COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2"                                                                          
VYT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1O)/N=N/c2cc(c(c(c2)OC)OC)OC"                                                                        
VYT SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1O)N=Nc2cc(c(c(c2)OC)OC)OC"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           VYT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-methoxy-5-[(~{E})-(3,4,5-trimethoxyphenyl)diazenyl]phenol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      VYT 
_pdbx_chem_comp_synonyms.name         "2-methoxy-5-[(E)-(3,4,5-trimethoxyphenyl)diazenyl]phenol" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VYT "Create component" 2023-09-20 PDBE 
VYT "Initial release"  2023-09-27 RCSB 
# 
