data_VRU
# 
_chem_comp.id                                    VRU 
_chem_comp.name                                  "~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-29 
_chem_comp.pdbx_modified_date                    2024-01-05 
_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                        435.476 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VRU 
_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        8OKU 
_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 
VRU N   N1  N 0 1 N N N N N N -62.801 0.547   -21.383 -5.836 -1.773 0.757  N   VRU 1  
VRU C   C1  C 0 1 N N N N N N -62.693 2.159   -19.648 -7.139 -3.428 2.001  C   VRU 2  
VRU O   O1  O 0 1 N N N N N N -61.975 0.912   -23.545 -6.464 -0.604 -1.024 O   VRU 3  
VRU C1  C2  C 0 1 N N N N N N -61.874 1.390   -20.674 -7.131 -2.455 0.820  C1  VRU 4  
VRU C10 C3  C 0 1 N N N N N N -64.015 1.562   -25.782 -2.320 -2.381 -2.446 C10 VRU 5  
VRU C11 C4  C 0 1 Y N N N N N -67.047 -3.060  -26.400 -0.404 3.088  -0.734 C11 VRU 6  
VRU C12 C5  C 0 1 Y N N N N N -68.308 -4.523  -25.373 1.568  2.232  -0.405 C12 VRU 7  
VRU C13 C6  C 0 1 Y N N N N N -69.259 -5.507  -24.987 2.928  1.962  -0.247 C13 VRU 8  
VRU C14 C7  C 0 1 Y N N N N N -69.313 -5.904  -23.684 3.340  0.679  0.084  C14 VRU 9  
VRU C15 C8  C 0 1 Y N N N N N -68.481 -5.367  -22.727 2.399  -0.339 0.258  C15 VRU 10 
VRU C16 C9  C 0 1 Y N N N N N -67.560 -4.405  -23.105 1.056  -0.079 0.104  C16 VRU 11 
VRU C17 C10 C 0 1 Y N N N N N -67.484 -3.981  -24.454 0.631  1.200  -0.227 C17 VRU 12 
VRU C18 C11 C 0 1 Y N N N N N -70.316 -6.930  -23.268 4.786  0.387  0.253  C18 VRU 13 
VRU C19 C12 C 0 1 Y N N N N N -70.525 -7.319  -21.953 5.843  1.307  0.110  C19 VRU 14 
VRU C2  C13 C 0 1 N N N N N N -62.768 0.375   -22.831 -5.601 -0.860 -0.206 C2  VRU 15 
VRU C20 C14 C 0 1 N N N N N N -72.918 -9.271  -23.652 7.647  -1.705 0.953  C20 VRU 16 
VRU C21 C15 C 0 1 N N N N N N -72.451 -10.579 -23.010 8.680  -1.797 -0.172 C21 VRU 17 
VRU C22 C16 C 0 1 Y N N N N N -71.194 -7.574  -24.083 5.332  -0.819 0.581  C22 VRU 18 
VRU C3  C17 C 0 1 Y N N N N N -63.809 -0.552  -23.437 -4.302 -0.175 -0.269 C3  VRU 19 
VRU C4  C18 C 0 1 Y N N N N N -63.790 -1.902  -23.110 -4.104 1.029  0.426  C4  VRU 20 
VRU C5  C19 C 0 1 N N N N N N -62.505 -3.729  -22.338 -4.841 2.792  1.837  C5  VRU 21 
VRU C6  C20 C 0 1 Y N N N N N -64.726 -2.754  -23.654 -2.879 1.667  0.362  C6  VRU 22 
VRU C7  C21 C 0 1 Y N N N N N -65.681 -2.242  -24.522 -1.845 1.120  -0.387 C7  VRU 23 
VRU C8  C22 C 0 1 Y N N N N N -65.697 -0.884  -24.850 -2.032 -0.072 -1.078 C8  VRU 24 
VRU C9  C23 C 0 1 Y N N N N N -64.764 -0.045  -24.287 -3.250 -0.725 -1.019 C9  VRU 25 
VRU N1  N2  N 0 1 Y N N N N N -66.702 -3.086  -25.109 -0.610 1.771  -0.448 N1  VRU 26 
VRU N2  N3  N 0 1 Y N N N N N -68.014 -3.952  -26.572 0.868  3.356  -0.710 N2  VRU 27 
VRU N3  N4  N 0 1 Y N N N N N -71.500 -8.210  -21.963 6.964  0.676  0.336  N3  VRU 28 
VRU N4  N5  N 0 1 Y N N N N N -71.886 -8.340  -23.271 6.670  -0.660 0.634  N4  VRU 29 
VRU O1  O2  O 0 1 N N N N N N -62.826 -2.379  -22.222 -5.114 1.565  1.157  O1  VRU 30 
VRU O2  O3  O 0 1 N N N N N N -64.750 1.294   -24.611 -3.431 -1.888 -1.694 O2  VRU 31 
VRU O3  O4  O 0 1 N N N N N N -72.787 -10.574 -21.636 9.633  -2.816 0.139  O3  VRU 32 
VRU H1  H1  H 0 1 N N N N N N -63.498 0.058   -20.859 -5.150 -1.975 1.412  H1  VRU 33 
VRU H2  H2  H 0 1 N N N N N N -62.031 2.824   -19.073 -8.102 -3.935 2.047  H2  VRU 34 
VRU H3  H3  H 0 1 N N N N N N -63.457 2.759   -20.164 -6.346 -4.164 1.871  H3  VRU 35 
VRU H4  H4  H 0 1 N N N N N N -63.184 1.450   -18.965 -6.974 -2.876 2.927  H4  VRU 36 
VRU H5  H5  H 0 1 N N N N N N -61.111 0.778   -20.171 -7.924 -1.719 0.950  H5  VRU 37 
VRU H6  H6  H 0 1 N N N N N N -61.384 2.087   -21.370 -7.296 -3.007 -0.106 H6  VRU 38 
VRU H7  H7  H 0 1 N N N N N N -64.038 2.642   -25.991 -2.037 -1.647 -3.199 H7  VRU 39 
VRU H8  H8  H 0 1 N N N N N N -62.973 1.238   -25.643 -1.478 -2.559 -1.777 H8  VRU 40 
VRU H9  H9  H 0 1 N N N N N N -64.459 1.015   -26.627 -2.599 -3.315 -2.935 H9  VRU 41 
VRU H10 H10 H 0 1 N N N N N N -66.617 -2.428  -27.163 -1.183 3.803  -0.955 H10 VRU 42 
VRU H11 H11 H 0 1 N N N N N N -69.930 -5.935  -25.717 3.657  2.748  -0.383 H11 VRU 43 
VRU H12 H12 H 0 1 N N N N N N -68.546 -5.691  -21.699 2.728  -1.335 0.515  H12 VRU 44 
VRU H13 H13 H 0 1 N N N N N N -66.897 -3.976  -22.368 0.334  -0.870 0.241  H13 VRU 45 
VRU H14 H14 H 0 1 N N N N N N -69.991 -6.961  -21.085 5.744  2.352  -0.144 H14 VRU 46 
VRU H15 H15 H 0 1 N N N N N N -73.896 -8.962  -23.255 7.135  -2.661 1.056  H15 VRU 47 
VRU H16 H16 H 0 1 N N N N N N -72.980 -9.367  -24.746 8.150  -1.459 1.888  H16 VRU 48 
VRU H17 H17 H 0 1 N N N N N N -72.945 -11.428 -23.506 8.177  -2.043 -1.107 H17 VRU 49 
VRU H18 H18 H 0 1 N N N N N N -71.361 -10.673 -23.121 9.192  -0.840 -0.275 H18 VRU 50 
VRU H19 H19 H 0 1 N N N N N N -71.298 -7.478  -25.154 4.791  -1.735 0.762  H19 VRU 51 
VRU H20 H20 H 0 1 N N N N N N -61.740 -3.990  -21.592 -5.729 3.110  2.383  H20 VRU 52 
VRU H21 H21 H 0 1 N N N N N N -63.406 -4.336  -22.166 -4.018 2.644  2.537  H21 VRU 53 
VRU H22 H22 H 0 1 N N N N N N -62.116 -3.928  -23.347 -4.567 3.557  1.111  H22 VRU 54 
VRU H23 H23 H 0 1 N N N N N N -64.717 -3.806  -23.409 -2.726 2.593  0.896  H23 VRU 55 
VRU H24 H24 H 0 1 N N N N N N -66.434 -0.497  -25.538 -1.224 -0.491 -1.659 H24 VRU 56 
VRU H25 H25 H 0 1 N N N N N N -72.498 -11.386 -21.236 10.319 -2.930 -0.533 H25 VRU 57 
# 
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 
VRU N2  C11 DOUB Y N 1  
VRU N2  C12 SING Y N 2  
VRU C11 N1  SING Y N 3  
VRU C10 O2  SING N N 4  
VRU C12 C13 DOUB Y N 5  
VRU C12 C17 SING Y N 6  
VRU N1  C7  SING N N 7  
VRU N1  C17 SING Y N 8  
VRU C13 C14 SING Y N 9  
VRU C8  C7  DOUB Y N 10 
VRU C8  C9  SING Y N 11 
VRU O2  C9  SING N N 12 
VRU C7  C6  SING Y N 13 
VRU C17 C16 DOUB Y N 14 
VRU C9  C3  DOUB Y N 15 
VRU C22 N4  SING Y N 16 
VRU C22 C18 DOUB Y N 17 
VRU C14 C18 SING N N 18 
VRU C14 C15 DOUB Y N 19 
VRU C6  C4  DOUB Y N 20 
VRU C20 N4  SING N N 21 
VRU C20 C21 SING N N 22 
VRU O   C2  DOUB N N 23 
VRU C3  C4  SING Y N 24 
VRU C3  C2  SING N N 25 
VRU N4  N3  SING Y N 26 
VRU C18 C19 SING Y N 27 
VRU C4  O1  SING N N 28 
VRU C16 C15 SING Y N 29 
VRU C21 O3  SING N N 30 
VRU C2  N   SING N N 31 
VRU C5  O1  SING N N 32 
VRU N3  C19 DOUB Y N 33 
VRU N   C1  SING N N 34 
VRU C1  C   SING N N 35 
VRU N   H1  SING N N 36 
VRU C   H2  SING N N 37 
VRU C   H3  SING N N 38 
VRU C   H4  SING N N 39 
VRU C1  H5  SING N N 40 
VRU C1  H6  SING N N 41 
VRU C10 H7  SING N N 42 
VRU C10 H8  SING N N 43 
VRU C10 H9  SING N N 44 
VRU C11 H10 SING N N 45 
VRU C13 H11 SING N N 46 
VRU C15 H12 SING N N 47 
VRU C16 H13 SING N N 48 
VRU C19 H14 SING N N 49 
VRU C20 H15 SING N N 50 
VRU C20 H16 SING N N 51 
VRU C21 H17 SING N N 52 
VRU C21 H18 SING N N 53 
VRU C22 H19 SING N N 54 
VRU C5  H20 SING N N 55 
VRU C5  H21 SING N N 56 
VRU C5  H22 SING N N 57 
VRU C6  H23 SING N N 58 
VRU C8  H24 SING N N 59 
VRU O3  H25 SING N N 60 
# 
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 
VRU InChI            InChI                1.06  "InChI=1S/C23H25N5O4/c1-4-24-23(30)22-20(31-2)10-17(11-21(22)32-3)28-14-25-18-9-15(5-6-19(18)28)16-12-26-27(13-16)7-8-29/h5-6,9-14,29H,4,7-8H2,1-3H3,(H,24,30)" 
VRU InChIKey         InChI                1.06  FCJGMZMSVIAAJU-UHFFFAOYSA-N                                                                                                                                     
VRU SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)c1c(OC)cc(cc1OC)n2cnc3cc(ccc23)c4cnn(CCO)c4"                                                                                                           
VRU SMILES           CACTVS               3.385 "CCNC(=O)c1c(OC)cc(cc1OC)n2cnc3cc(ccc23)c4cnn(CCO)c4"                                                                                                           
VRU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC(=O)c1c(cc(cc1OC)n2cnc3c2ccc(c3)c4cnn(c4)CCO)OC"                                                                                                           
VRU SMILES           "OpenEye OEToolkits" 2.0.7 "CCNC(=O)c1c(cc(cc1OC)n2cnc3c2ccc(c3)c4cnn(c4)CCO)OC"                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           VRU 
_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        "~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VRU "Create component" 2023-03-29 PDBE 
VRU "Initial release"  2024-01-10 RCSB 
# 
