data_VVH
# 
_chem_comp.id                                    VVH 
_chem_comp.name                                  "5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H29 F2 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-05 
_chem_comp.pdbx_modified_date                    2024-07-19 
_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                        573.587 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VVH 
_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        8ON6 
_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 
VVH N1  N1  N 0 1 N N N N N N -21.928 19.218 9.144  5.424   3.110  0.247  N1  VVH 1  
VVH C1  C1  C 0 1 Y N N N N N -19.582 17.544 -3.348 -7.679  1.078  -0.962 C1  VVH 2  
VVH O1  O1  O 0 1 N N N N N N -17.950 16.822 4.625  0.179   -0.324 -0.134 O1  VVH 3  
VVH N2  N2  N 0 1 Y N N N N N -25.879 16.521 8.524  8.354   -1.900 -1.838 N2  VVH 4  
VVH C2  C2  C 0 1 Y N N N N N -19.384 16.510 -4.252 -8.586  0.296  -0.258 C2  VVH 5  
VVH O2  O2  O 0 1 N N N N N N -24.513 20.720 9.404  6.326   5.496  -1.124 O2  VVH 6  
VVH C3  C3  C 0 1 Y N N N N N -18.656 15.381 -3.873 -8.174  -0.905 0.311  C3  VVH 7  
VVH N3  N3  N 0 1 N N N N N N -26.822 11.820 8.951  9.550   -4.282 2.093  N3  VVH 8  
VVH O3  O3  O 0 1 N N N N N N -21.683 16.494 7.834  4.917   -0.086 0.207  O3  VVH 9  
VVH C4  C4  C 0 1 Y N N N N N -18.164 15.270 -2.579 -6.859  -1.318 0.178  C4  VVH 10 
VVH O4  O4  O 0 1 N N N N N N -18.397 14.344 -4.741 -9.052  -1.687 0.998  O4  VVH 11 
VVH C5  C5  C 0 1 Y N N N N N -18.384 16.285 -1.642 -5.951  -0.532 -0.527 C5  VVH 12 
VVH O5  O5  O 0 1 N N N N N N -19.866 16.648 -5.539 -9.872  0.722  -0.130 O5  VVH 13 
VVH C6  C6  C 0 1 Y N N N N N -19.102 17.419 -2.052 -6.369  0.669  -1.097 C6  VVH 14 
VVH C7  C7  C 0 1 Y N N N N N -17.845 16.185 -0.249 -4.541  -0.972 -0.670 C7  VVH 15 
VVH C8  C8  C 0 1 Y N N N N N -16.446 16.099 -0.182 -4.249  -2.206 -1.247 C8  VVH 16 
VVH C9  C9  C 0 1 Y N N N N N -15.795 16.002 1.029  -2.936  -2.611 -1.377 C9  VVH 17 
VVH C10 C10 C 0 1 Y N N N N N -16.527 16.019 2.203  -1.911  -1.793 -0.937 C10 VVH 18 
VVH C11 C11 C 0 1 Y N N N N N -17.925 16.111 2.206  -2.195  -0.566 -0.364 C11 VVH 19 
VVH C12 C12 C 0 1 Y N N N N N -18.612 16.167 0.971  -3.504  -0.150 -0.233 C12 VVH 20 
VVH C13 C13 C 0 1 N N N N N N -20.126 16.235 0.947  -3.812  1.190  0.385  C13 VVH 21 
VVH F1  F1  F 0 1 N N N N N N -20.558 17.506 0.786  -4.173  2.095  -0.618 F1  VVH 22 
VVH F2  F2  F 0 1 N N N N N N -20.653 15.492 -0.050 -4.869  1.053  1.292  F2  VVH 23 
VVH C14 C14 C 0 1 N N N N N N -18.615 16.090 3.559  -1.073  0.319  0.114  C14 VVH 24 
VVH C15 C15 C 0 1 Y N N N N N -18.637 17.129 5.774  1.301   0.345  0.240  C15 VVH 25 
VVH C16 C16 C 0 1 Y N N N N N -19.862 16.579 6.185  2.549   -0.220 0.030  C16 VVH 26 
VVH C17 C17 C 0 1 Y N N N N N -20.481 17.018 7.359  3.692   0.466  0.412  C17 VVH 27 
VVH C18 C18 C 0 1 Y N N N N N -19.920 18.068 8.110  3.584   1.716  1.005  C18 VVH 28 
VVH C19 C19 C 0 1 Y N N N N N -18.706 18.624 7.653  2.339   2.277  1.214  C19 VVH 29 
VVH C20 C20 C 0 1 Y N N N N N -18.066 18.155 6.511  1.199   1.598  0.829  C20 VVH 30 
VVH C21 C21 C 0 1 N N N N N N -20.592 18.585 9.358  4.826   2.461  1.421  C21 VVH 31 
VVH C22 C22 C 0 1 N N N N N N -22.060 20.649 9.443  6.640   3.848  0.615  C22 VVH 32 
VVH C23 C23 C 0 1 N N N N N N -23.354 20.913 10.205 7.233   4.508  -0.631 C23 VVH 33 
VVH C24 C24 C 0 1 N N N N N N -22.496 15.561 7.097  4.953   -1.376 -0.407 C24 VVH 34 
VVH C25 C25 C 0 1 Y N N N N N -23.862 15.448 7.699  6.384   -1.824 -0.552 C25 VVH 35 
VVH C26 C26 C 0 1 Y N N N N N -24.627 16.571 8.004  7.100   -1.516 -1.696 C26 VVH 36 
VVH C27 C27 C 0 1 Y N N N N N -26.427 15.300 8.741  8.981   -2.589 -0.907 C27 VVH 37 
VVH C28 C28 C 0 1 Y N N N N N -25.741 14.111 8.439  8.329   -2.939 0.277  C28 VVH 38 
VVH C29 C29 C 0 1 Y N N N N N -24.449 14.209 7.917  6.997   -2.545 0.457  C29 VVH 39 
VVH C30 C30 C 0 1 N N N N N N -26.350 12.827 8.674  9.010   -3.688 1.289  C30 VVH 40 
VVH C31 C31 C 0 1 N N N N N N -18.823 14.563 -6.104 -10.265 -1.063 1.433  C31 VVH 41 
VVH C32 C32 C 0 1 N N N N N N -20.026 15.402 -6.236 -10.840 -0.260 0.258  C32 VVH 42 
VVH H30 H1  H 0 1 N N N N N N -22.168 19.090 8.182  5.616   2.437  -0.479 H30 VVH 43 
VVH H1  H3  H 0 1 N N N N N N -20.105 18.439 -3.651 -8.002  2.006  -1.408 H1  VVH 44 
VVH H20 H4  H 0 1 N N N N N N -25.290 20.896 9.922  6.638   5.956  -1.915 H20 VVH 45 
VVH H2  H5  H 0 1 N N N N N N -17.606 14.391 -2.293 -6.538  -2.249 0.621  H2  VVH 46 
VVH H3  H6  H 0 1 N N N N N N -19.285 18.213 -1.343 -5.668  1.278  -1.649 H3  VVH 47 
VVH H4  H7  H 0 1 N N N N N N -15.869 16.109 -1.095 -5.049  -2.845 -1.591 H4  VVH 48 
VVH H5  H8  H 0 1 N N N N N N -14.719 15.913 1.061  -2.708  -3.567 -1.824 H5  VVH 49 
VVH H6  H9  H 0 1 N N N N N N -16.005 15.960 3.146  -0.885  -2.114 -1.041 H6  VVH 50 
VVH H7  H10 H 0 1 N N N N N N -20.483 15.850 1.914  -2.930  1.559  0.909  H7  VVH 51 
VVH H8  H11 H 0 1 N N N N N N -19.619 16.520 3.431  -1.183  0.500  1.183  H8  VVH 52 
VVH H9  H12 H 0 1 N N N N N N -18.703 15.040 3.876  -1.106  1.268  -0.421 H9  VVH 53 
VVH H10 H13 H 0 1 N N N N N N -20.330 15.810 5.589  2.631   -1.193 -0.431 H10 VVH 54 
VVH H11 H14 H 0 1 N N N N N N -18.261 19.438 8.206  2.257   3.250  1.675  H11 VVH 55 
VVH H12 H15 H 0 1 N N N N N N -17.127 18.589 6.199  0.227   2.041  0.989  H12 VVH 56 
VVH H13 H16 H 0 1 N N N N N N -20.723 17.740 10.050 5.541   1.762  1.854  H13 VVH 57 
VVH H14 H17 H 0 1 N N N N N N -19.930 19.334 9.816  4.564   3.218  2.160  H14 VVH 58 
VVH H16 H18 H 0 1 N N N N N N -21.206 20.972 10.056 6.391   4.615  1.349  H16 VVH 59 
VVH H17 H19 H 0 1 N N N N N N -22.071 21.217 8.501  7.368   3.159  1.043  H17 VVH 60 
VVH H19 H20 H 0 1 N N N N N N -23.344 21.952 10.565 7.400   3.752  -1.398 H19 VVH 61 
VVH H18 H21 H 0 1 N N N N N N -23.402 20.228 11.064 8.181   4.981  -0.375 H18 VVH 62 
VVH H22 H22 H 0 1 N N N N N N -22.013 14.573 7.112  4.410   -2.089 0.213  H22 VVH 63 
VVH H21 H23 H 0 1 N N N N N N -22.589 15.908 6.057  4.487   -1.322 -1.391 H21 VVH 64 
VVH H23 H24 H 0 1 N N N N N N -24.196 17.543 7.815  6.624   -0.953 -2.485 H23 VVH 65 
VVH H24 H25 H 0 1 N N N N N N -27.421 15.239 9.159  10.008  -2.885 -1.060 H24 VVH 66 
VVH H25 H26 H 0 1 N N N N N N -23.900 13.310 7.680  6.461   -2.798 1.360  H25 VVH 67 
VVH H27 H27 H 0 1 N N N N N N -19.034 13.585 -6.560 -10.980 -1.826 1.741  H27 VVH 68 
VVH H26 H28 H 0 1 N N N N N N -18.001 15.052 -6.647 -10.056 -0.396 2.269  H26 VVH 69 
VVH H28 H29 H 0 1 N N N N N N -20.206 15.607 -7.302 -11.761 0.234  0.567  H28 VVH 70 
VVH H29 H30 H 0 1 N N N N N N -20.888 14.863 -5.816 -11.042 -0.927 -0.580 H29 VVH 71 
# 
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 
VVH C32 C31 SING N N 1  
VVH C32 O5  SING N N 2  
VVH C31 O4  SING N N 3  
VVH O5  C2  SING N N 4  
VVH O4  C3  SING N N 5  
VVH C2  C3  DOUB Y N 6  
VVH C2  C1  SING Y N 7  
VVH C3  C4  SING Y N 8  
VVH C1  C6  DOUB Y N 9  
VVH C4  C5  DOUB Y N 10 
VVH C6  C5  SING Y N 11 
VVH C5  C7  SING N N 12 
VVH C7  C8  DOUB Y N 13 
VVH C7  C12 SING Y N 14 
VVH C8  C9  SING Y N 15 
VVH F2  C13 SING N N 16 
VVH F1  C13 SING N N 17 
VVH C13 C12 SING N N 18 
VVH C12 C11 DOUB Y N 19 
VVH C9  C10 DOUB Y N 20 
VVH C10 C11 SING Y N 21 
VVH C11 C14 SING N N 22 
VVH C14 O1  SING N N 23 
VVH O1  C15 SING N N 24 
VVH C15 C16 DOUB Y N 25 
VVH C15 C20 SING Y N 26 
VVH C16 C17 SING Y N 27 
VVH C20 C19 DOUB Y N 28 
VVH C24 C25 SING N N 29 
VVH C24 O3  SING N N 30 
VVH C17 O3  SING N N 31 
VVH C17 C18 DOUB Y N 32 
VVH C19 C18 SING Y N 33 
VVH C25 C29 DOUB Y N 34 
VVH C25 C26 SING Y N 35 
VVH C29 C28 SING Y N 36 
VVH C26 N2  DOUB Y N 37 
VVH C18 C21 SING N N 38 
VVH C28 C30 SING N N 39 
VVH C28 C27 DOUB Y N 40 
VVH N2  C27 SING Y N 41 
VVH C30 N3  TRIP N N 42 
VVH N1  C21 SING N N 43 
VVH N1  C22 SING N N 44 
VVH O2  C23 SING N N 45 
VVH C22 C23 SING N N 46 
VVH N1  H30 SING N N 47 
VVH C1  H1  SING N N 48 
VVH O2  H20 SING N N 49 
VVH C4  H2  SING N N 50 
VVH C6  H3  SING N N 51 
VVH C8  H4  SING N N 52 
VVH C9  H5  SING N N 53 
VVH C10 H6  SING N N 54 
VVH C13 H7  SING N N 55 
VVH C14 H8  SING N N 56 
VVH C14 H9  SING N N 57 
VVH C16 H10 SING N N 58 
VVH C19 H11 SING N N 59 
VVH C20 H12 SING N N 60 
VVH C21 H13 SING N N 61 
VVH C21 H14 SING N N 62 
VVH C22 H16 SING N N 63 
VVH C22 H17 SING N N 64 
VVH C23 H19 SING N N 65 
VVH C23 H18 SING N N 66 
VVH C24 H22 SING N N 67 
VVH C24 H21 SING N N 68 
VVH C26 H23 SING N N 69 
VVH C27 H24 SING N N 70 
VVH C29 H25 SING N N 71 
VVH C31 H27 SING N N 72 
VVH C31 H26 SING N N 73 
VVH C32 H28 SING N N 74 
VVH C32 H29 SING N N 75 
# 
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 
VVH InChI            InChI                1.06  "InChI=1S/C32H29F2N3O5/c33-32(34)31-25(2-1-3-27(31)23-5-7-28-30(13-23)40-11-10-39-28)20-41-26-6-4-24(18-36-8-9-38)29(14-26)42-19-22-12-21(15-35)16-37-17-22/h1-7,12-14,16-17,32,36,38H,8-11,18-20H2" 
VVH InChIKey         InChI                1.06  YNAHCBRGGPSNDZ-UHFFFAOYSA-N                                                                                                                                                                          
VVH SMILES_CANONICAL CACTVS               3.385 "OCCNCc1ccc(OCc2cccc(c3ccc4OCCOc4c3)c2C(F)F)cc1OCc5cncc(c5)C#N"                                                                                                                                      
VVH SMILES           CACTVS               3.385 "OCCNCc1ccc(OCc2cccc(c3ccc4OCCOc4c3)c2C(F)F)cc1OCc5cncc(c5)C#N"                                                                                                                                      
VVH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)c2ccc3c(c2)OCCO3)C(F)F)COc4ccc(c(c4)OCc5cc(cnc5)C#N)CNCCO"                                                                                                                              
VVH SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)c2ccc3c(c2)OCCO3)C(F)F)COc4ccc(c(c4)OCc5cc(cnc5)C#N)CNCCO"                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           VVH 
_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-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VVH "Create component" 2023-04-05 PDBE 
VVH "Initial release"  2024-07-24 RCSB 
# 
