data_VZE
# 
_chem_comp.id                                    VZE 
_chem_comp.name                                  "5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H39 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-21 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        525.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VZE 
_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        8OTL 
_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.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 
VZE O1  O1  O 0 1 N N N N N N 22.114 33.340 36.052 3.965   -3.764 -0.994 O1  VZE 1  
VZE C8  C1  C 0 1 Y N N N N N 20.962 31.358 36.876 3.295   -2.302 0.758  C8  VZE 2  
VZE C7  C2  C 0 1 Y N N N N N 23.880 34.871 36.571 5.540   -4.398 0.673  C7  VZE 3  
VZE C22 C3  C 0 1 Y N N N N N 17.321 30.163 41.985 -3.182  -0.030 1.536  C22 VZE 4  
VZE O3  O2  O 0 1 N N N N N N 20.065 29.081 46.150 -8.191  -1.909 -1.699 O3  VZE 5  
VZE C3  C4  C 0 1 Y N N N N N 22.158 34.453 38.212 6.199   -2.959 -1.134 C3  VZE 6  
VZE C2  C5  C 0 1 Y N N N N N 22.707 34.231 36.953 5.225   -3.708 -0.489 C2  VZE 7  
VZE C4  C6  C 0 1 Y N N N N N 22.805 35.310 39.091 7.480   -2.904 -0.618 C4  VZE 8  
VZE C5  C7  C 0 1 Y N N N N N 23.985 35.933 38.724 7.791   -3.593 0.539  C5  VZE 9  
VZE C6  C8  C 0 1 Y N N N N N 24.516 35.715 37.468 6.821   -4.340 1.184  C6  VZE 10 
VZE C1  C9  C 0 1 Y N N N N N 20.952 32.669 36.413 3.001   -3.019 -0.391 C1  VZE 11 
VZE C9  C10 C 0 1 Y N N N N N 19.760 30.710 37.100 2.314   -1.544 1.370  C9  VZE 12 
VZE C12 C11 C 0 1 N N N N N N 16.165 28.933 38.562 1.242   1.385  1.302  C12 VZE 13 
VZE C11 C12 C 0 1 N N N N N N 17.238 30.627 37.144 -0.026  -0.668 1.507  C11 VZE 14 
VZE C10 C13 C 0 1 Y N N N N N 18.541 31.344 36.874 1.040   -1.495 0.836  C10 VZE 15 
VZE C13 C14 C 0 1 N N N N N N 14.836 29.563 38.948 1.401   2.624  0.417  C13 VZE 16 
VZE C16 C15 C 0 1 N N N N N N 12.478 29.791 40.929 4.282   5.154  0.068  C16 VZE 17 
VZE C17 C16 C 0 1 N N N N N N 12.818 28.766 42.000 4.442   6.392  -0.817 C17 VZE 18 
VZE C15 C17 C 0 1 N N N N N N 12.386 29.179 39.538 2.921   4.508  -0.200 C15 VZE 19 
VZE C14 C18 C 0 1 N N N N N N 13.702 28.563 39.057 2.762   3.270  0.685  C14 VZE 20 
VZE C18 C19 C 0 1 N N N N N N 13.207 29.350 43.344 5.803   7.038  -0.549 C18 VZE 21 
VZE C21 C20 C 0 1 Y N N N N N 17.983 30.055 40.770 -2.427  0.871  0.809  C21 VZE 22 
VZE O2  O3  O 0 1 N N N N N N 19.120 27.668 44.010 -5.852  -0.738 -0.832 O2  VZE 23 
VZE C19 C21 C 0 1 N N N N N N 13.841 28.327 44.247 5.962   8.276  -1.434 C19 VZE 24 
VZE C20 C22 C 0 1 N N N N N N 17.472 30.778 39.549 -1.176  1.461  1.409  C20 VZE 25 
VZE C26 C23 C 0 1 Y N N N N N 18.931 28.348 46.287 -8.234  -0.855 -0.841 C26 VZE 26 
VZE C27 C24 C 0 1 Y N N N N N 18.288 28.298 47.518 -9.453  -0.369 -0.399 C27 VZE 27 
VZE C28 C25 C 0 1 Y N N N N N 17.106 27.590 47.651 -9.495  0.703  0.474  C28 VZE 28 
VZE C29 C26 C 0 1 Y N N N N N 16.560 26.929 46.565 -8.322  1.292  0.907  C29 VZE 29 
VZE C30 C27 C 0 1 Y N N N N N 17.194 26.959 45.332 -7.102  0.812  0.470  C30 VZE 30 
VZE C25 C28 C 0 1 Y N N N N N 18.385 27.664 45.191 -7.052  -0.265 -0.401 C25 VZE 31 
VZE C24 C29 C 0 1 Y N N N N N 18.751 28.499 42.951 -4.725  -0.206 -0.291 C24 VZE 32 
VZE C23 C30 C 0 1 Y N N N N N 17.699 29.396 43.073 -4.329  -0.572 0.988  C23 VZE 33 
VZE C31 C31 C 0 1 Y N N N N N 19.444 28.402 41.754 -3.962  0.694  -1.020 C31 VZE 34 
VZE C32 C32 C 0 1 Y N N N N N 19.063 29.184 40.678 -2.816  1.232  -0.468 C32 VZE 35 
VZE N   N1  N 0 1 N N N N N N 17.285 29.877 38.402 -0.008  0.694  0.956  N   VZE 36 
VZE C33 C33 C 0 1 Y N N N N N 18.543 32.661 36.427 0.741   -2.203 -0.313 C33 VZE 37 
VZE C   C34 C 0 1 Y N N N N N 19.735 33.332 36.206 1.717   -2.974 -0.925 C   VZE 38 
VZE O   O4  O 0 1 N N N N N N 19.715 34.627 35.811 1.423   -3.675 -2.053 O   VZE 39 
VZE H1  H1  H 0 1 N N N N N N 21.898 30.851 37.059 4.290   -2.338 1.178  H1  VZE 40 
VZE H2  H2  H 0 1 N N N N N N 24.292 34.712 35.585 4.782   -4.978 1.179  H2  VZE 41 
VZE H3  H3  H 0 1 N N N N N N 16.498 30.856 42.083 -2.874  -0.314 2.531  H3  VZE 42 
VZE H4  H4  H 0 1 N N N N N N 20.292 29.473 46.985 -8.205  -1.657 -2.633 H4  VZE 43 
VZE H5  H5  H 0 1 N N N N N N 21.239 33.964 38.502 5.957   -2.421 -2.038 H5  VZE 44 
VZE H6  H6  H 0 1 N N N N N N 22.384 35.492 40.069 8.238   -2.322 -1.120 H6  VZE 45 
VZE H7  H7  H 0 1 N N N N N N 24.490 36.588 39.418 8.792   -3.548 0.941  H7  VZE 46 
VZE H8  H8  H 0 1 N N N N N N 25.434 36.206 37.182 7.067   -4.877 2.088  H8  VZE 47 
VZE H9  H9  H 0 1 N N N N N N 19.767 29.691 37.458 2.544   -0.989 2.268  H9  VZE 48 
VZE H10 H10 H 0 1 N N N N N N 16.026 28.405 37.607 2.085   0.714  1.142  H10 VZE 49 
VZE H11 H11 H 0 1 N N N N N N 16.439 28.210 39.345 1.212   1.688  2.349  H11 VZE 50 
VZE H12 H12 H 0 1 N N N N N N 16.428 31.369 37.201 -1.002  -1.118 1.329  H12 VZE 51 
VZE H13 H13 H 0 1 N N N N N N 17.038 29.928 36.319 0.167   -0.628 2.579  H13 VZE 52 
VZE H14 H14 H 0 1 N N N N N N 14.956 30.061 39.922 1.337   2.332  -0.631 H14 VZE 53 
VZE H15 H15 H 0 1 N N N N N N 14.570 30.309 38.185 0.609   3.337  0.645  H15 VZE 54 
VZE H16 H16 H 0 1 N N N N N N 13.260 30.565 40.922 5.074   4.440  -0.160 H16 VZE 55 
VZE H17 H17 H 0 1 N N N N N N 11.509 30.250 41.176 4.346   5.445  1.116  H17 VZE 56 
VZE H18 H18 H 0 1 N N N N N N 11.938 28.123 42.149 4.378   6.100  -1.865 H18 VZE 57 
VZE H19 H19 H 0 1 N N N N N N 13.659 28.158 41.636 3.650   7.106  -0.589 H19 VZE 58 
VZE H20 H20 H 0 1 N N N N N N 12.090 29.967 38.829 2.129   5.221  0.028  H20 VZE 59 
VZE H21 H21 H 0 1 N N N N N N 11.618 28.392 39.553 2.857   4.216  -1.248 H21 VZE 60 
VZE H22 H22 H 0 1 N N N N N N 13.535 28.117 38.065 2.826   3.561  1.733  H22 VZE 61 
VZE H23 H23 H 0 1 N N N N N N 13.998 27.777 39.767 3.554   2.556  0.457  H23 VZE 62 
VZE H24 H24 H 0 1 N N N N N N 13.922 30.170 43.180 5.867   7.330  0.499  H24 VZE 63 
VZE H25 H25 H 0 1 N N N N N N 12.304 29.744 43.834 6.595   6.324  -0.777 H25 VZE 64 
VZE H26 H26 H 0 1 N N N N N N 14.105 28.797 45.206 5.898   7.984  -2.482 H26 VZE 65 
VZE H27 H27 H 0 1 N N N N N N 13.132 27.505 44.424 5.170   8.990  -1.207 H27 VZE 66 
VZE H28 H28 H 0 1 N N N N N N 14.750 27.931 43.771 6.931   8.736  -1.244 H28 VZE 67 
VZE H29 H29 H 0 1 N N N N N N 18.196 31.558 39.271 -1.075  2.499  1.091  H29 VZE 68 
VZE H30 H30 H 0 1 N N N N N N 16.506 31.245 39.793 -1.240  1.418  2.496  H30 VZE 69 
VZE H31 H31 H 0 1 N N N N N N 18.710 28.811 48.370 -10.371 -0.827 -0.736 H31 VZE 70 
VZE H32 H32 H 0 1 N N N N N N 16.607 27.553 48.608 -10.447 1.081  0.817  H32 VZE 71 
VZE H33 H33 H 0 1 N N N N N N 15.633 26.386 46.678 -8.360  2.129  1.589  H33 VZE 72 
VZE H34 H34 H 0 1 N N N N N N 16.766 26.439 44.488 -6.187  1.274  0.810  H34 VZE 73 
VZE H35 H35 H 0 1 N N N N N N 17.177 29.495 44.013 -4.917  -1.279 1.554  H35 VZE 74 
VZE H36 H36 H 0 1 N N N N N N 20.276 27.720 41.662 -4.268  0.980  -2.016 H36 VZE 75 
VZE H37 H37 H 0 1 N N N N N N 19.614 29.117 39.751 -2.223  1.936  -1.034 H37 VZE 76 
VZE H39 H39 H 0 1 N N N N N N 17.605 33.166 36.250 -0.255  -2.164 -0.728 H39 VZE 77 
VZE H40 H40 H 0 1 N N N N N N 18.815 34.917 35.719 1.109   -4.574 -1.886 H40 VZE 78 
# 
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 
VZE O   C   SING N N 1  
VZE O1  C1  SING N N 2  
VZE O1  C2  SING N N 3  
VZE C   C1  DOUB Y N 4  
VZE C   C33 SING Y N 5  
VZE C1  C8  SING Y N 6  
VZE C33 C10 DOUB Y N 7  
VZE C7  C2  DOUB Y N 8  
VZE C7  C6  SING Y N 9  
VZE C10 C9  SING Y N 10 
VZE C10 C11 SING N N 11 
VZE C8  C9  DOUB Y N 12 
VZE C2  C3  SING Y N 13 
VZE C11 N   SING N N 14 
VZE C6  C5  DOUB Y N 15 
VZE C3  C4  DOUB Y N 16 
VZE N   C12 SING N N 17 
VZE N   C20 SING N N 18 
VZE C12 C13 SING N N 19 
VZE C5  C4  SING Y N 20 
VZE C13 C14 SING N N 21 
VZE C14 C15 SING N N 22 
VZE C15 C16 SING N N 23 
VZE C20 C21 SING N N 24 
VZE C32 C21 DOUB Y N 25 
VZE C32 C31 SING Y N 26 
VZE C21 C22 SING Y N 27 
VZE C16 C17 SING N N 28 
VZE C31 C24 DOUB Y N 29 
VZE C22 C23 DOUB Y N 30 
VZE C17 C18 SING N N 31 
VZE C24 C23 SING Y N 32 
VZE C24 O2  SING N N 33 
VZE C18 C19 SING N N 34 
VZE O2  C25 SING N N 35 
VZE C25 C30 DOUB Y N 36 
VZE C25 C26 SING Y N 37 
VZE C30 C29 SING Y N 38 
VZE O3  C26 SING N N 39 
VZE C26 C27 DOUB Y N 40 
VZE C29 C28 DOUB Y N 41 
VZE C27 C28 SING Y N 42 
VZE C8  H1  SING N N 43 
VZE C7  H2  SING N N 44 
VZE C22 H3  SING N N 45 
VZE O3  H4  SING N N 46 
VZE C3  H5  SING N N 47 
VZE C4  H6  SING N N 48 
VZE C5  H7  SING N N 49 
VZE C6  H8  SING N N 50 
VZE C9  H9  SING N N 51 
VZE C12 H10 SING N N 52 
VZE C12 H11 SING N N 53 
VZE C11 H12 SING N N 54 
VZE C11 H13 SING N N 55 
VZE C13 H14 SING N N 56 
VZE C13 H15 SING N N 57 
VZE C16 H16 SING N N 58 
VZE C16 H17 SING N N 59 
VZE C17 H18 SING N N 60 
VZE C17 H19 SING N N 61 
VZE C15 H20 SING N N 62 
VZE C15 H21 SING N N 63 
VZE C14 H22 SING N N 64 
VZE C14 H23 SING N N 65 
VZE C18 H24 SING N N 66 
VZE C18 H25 SING N N 67 
VZE C19 H26 SING N N 68 
VZE C19 H27 SING N N 69 
VZE C19 H28 SING N N 70 
VZE C20 H29 SING N N 71 
VZE C20 H30 SING N N 72 
VZE C27 H31 SING N N 73 
VZE C28 H32 SING N N 74 
VZE C29 H33 SING N N 75 
VZE C30 H34 SING N N 76 
VZE C23 H35 SING N N 77 
VZE C31 H36 SING N N 78 
VZE C32 H37 SING N N 79 
VZE C33 H39 SING N N 80 
VZE O   H40 SING N N 81 
# 
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 
VZE InChI            InChI                1.06  "InChI=1S/C34H39NO4/c1-2-3-4-5-6-12-23-35(25-27-17-20-30(21-18-27)39-33-16-11-10-15-31(33)36)26-28-19-22-34(32(37)24-28)38-29-13-8-7-9-14-29/h7-11,13-22,24,36-37H,2-6,12,23,25-26H2,1H3" 
VZE InChIKey         InChI                1.06  LSXDYGAOQCUIBL-UHFFFAOYSA-N                                                                                                                                                               
VZE SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCN(Cc1ccc(Oc2ccccc2O)cc1)Cc3ccc(Oc4ccccc4)c(O)c3"                                                                                                                                 
VZE SMILES           CACTVS               3.385 "CCCCCCCCN(Cc1ccc(Oc2ccccc2O)cc1)Cc3ccc(Oc4ccccc4)c(O)c3"                                                                                                                                 
VZE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCN(Cc1ccc(cc1)Oc2ccccc2O)Cc3ccc(c(c3)O)Oc4ccccc4"                                                                                                                                 
VZE SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCN(Cc1ccc(cc1)Oc2ccccc2O)Cc3ccc(c(c3)O)Oc4ccccc4"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           VZE 
_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        "5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VZE "Create component" 2023-04-21 PDBE 
VZE "Initial release"  2024-01-24 RCSB 
# 
