data_VZX
# 
_chem_comp.id                                    VZX 
_chem_comp.name                                  "~{N},~{N}'-di(acridin-9-yl)pentane-1,5-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H28 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-07 
_chem_comp.pdbx_modified_date                    2024-08-02 
_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                        456.581 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VZX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8W7W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
VZX CAI C1  C 0 1 Y N N N N N 5.276  13.300 12.569 6.542  3.559  0.847  CAI VZX 1  
VZX CAJ C2  C 0 1 Y N N N N N 6.014  12.116 12.596 5.382  3.594  0.074  CAJ VZX 2  
VZX CAK C3  C 0 1 Y N N N N N 7.303  12.094 12.058 4.817  2.445  -0.387 CAK VZX 3  
VZX CAL C4  C 0 1 Y N N N N N 7.903  13.263 11.490 5.407  1.207  -0.081 CAL VZX 4  
VZX CAM C5  C 0 1 Y N N N N N 7.166  14.420 11.473 6.588  1.167  0.706  CAM VZX 5  
VZX CAN C6  C 0 1 Y N N N N N 5.842  14.441 12.015 7.144  2.381  1.159  CAN VZX 6  
VZX CAO C7  C 0 1 Y N N N N N 8.901  15.653 10.422 6.669  -1.157 0.591  CAO VZX 7  
VZX CAP C8  C 0 1 Y N N N N N 9.700  14.539 10.402 5.490  -1.201 -0.200 CAP VZX 8  
VZX CAQ C9  C 0 1 Y N N N N N 9.244  13.287 10.947 4.843  0.002  -0.546 CAQ VZX 9  
VZX CAR C10 C 0 1 Y N N N N N 11.007 14.617 9.829  4.986  -2.441 -0.628 CAR VZX 10 
VZX CAS C11 C 0 1 Y N N N N N 11.472 15.825 9.308  5.631  -3.587 -0.281 CAS VZX 11 
VZX CAU C12 C 0 1 Y N N N N N 10.648 16.957 9.330  6.789  -3.549 0.496  CAU VZX 12 
VZX CAV C13 C 0 1 Y N N N N N 9.369  16.889 9.877  7.306  -2.368 0.929  CAV VZX 13 
VZX CBB C14 C 0 1 N N N N N N 10.201 10.975 11.679 2.498  0.049  -0.465 CBB VZX 14 
VZX CBC C15 C 0 1 N N N N N N 11.591 10.329 11.673 1.250  -0.071 -1.341 CBC VZX 15 
VZX NAA N1  N 0 1 Y N N N N N 7.649  15.590 10.945 7.166  0.006  1.008  NAA VZX 16 
VZX NAB N2  N 0 1 N N N N N N 10.182 12.173 10.874 3.698  0.000  -1.312 NAB VZX 17 
VZX H1  H1  H 0 1 N N N N N N 4.275  13.329 12.975 6.972  4.485  1.201  H1  VZX 18 
VZX H2  H2  H 0 1 N N N N N N 5.591  11.222 13.030 4.927  4.544  -0.162 H2  VZX 19 
VZX H3  H3  H 0 1 N N N N N N 7.862  11.170 12.071 3.918  2.485  -0.985 H3  VZX 20 
VZX H4  H4  H 0 1 N N N N N N 5.273  15.359 11.993 8.042  2.374  1.759  H4  VZX 21 
VZX H5  H5  H 0 1 N N N N N N 11.636 13.739 9.799  4.090  -2.483 -1.230 H5  VZX 22 
VZX H6  H6  H 0 1 N N N N N N 12.465 15.887 8.889  5.242  -4.539 -0.612 H6  VZX 23 
VZX H7  H7  H 0 1 N N N N N N 11.007 17.889 8.920  7.283  -4.473 0.758  H7  VZX 24 
VZX H8  H8  H 0 1 N N N N N N 8.735  17.764 9.889  8.203  -2.359 1.530  H8  VZX 25 
VZX H9  H9  H 0 1 N N N N N N 9.929  11.233 12.713 2.473  0.996  0.075  H9  VZX 26 
VZX H10 H10 H 0 1 N N N N N N 9.470  10.259 11.275 2.523  -0.775 0.248  H10 VZX 27 
VZX H11 H11 H 0 1 N N N N N N 12.418 10.890 11.213 1.225  0.753  -2.054 H11 VZX 28 
VZX H12 H12 H 0 1 N N N N N N 11.942 9.854  12.601 1.275  -1.018 -1.882 H12 VZX 29 
VZX H14 H14 H 0 1 N N N N N N 10.112 11.844 9.932  3.704  0.762  -1.974 H14 VZX 30 
VZX C1  C16 C 0 1 N N N N N N ?      ?      ?      0.001  -0.020 -0.460 C1  VZX 31 
VZX C2  C17 C 0 1 N N N N N N ?      ?      ?      -1.248 -0.140 -1.336 C2  VZX 32 
VZX C3  C18 C 0 1 N N N N N N ?      ?      ?      -2.497 -0.090 -0.454 C3  VZX 33 
VZX N2  N3  N 0 1 N N N N N N ?      ?      ?      -3.695 -0.205 -1.296 N2  VZX 34 
VZX C5  C19 C 0 1 Y N N N N N ?      ?      ?      -4.842 -0.094 -0.540 C5  VZX 35 
VZX C6  C20 C 0 1 Y N N N N N ?      ?      ?      -5.384 1.167  -0.219 C6  VZX 36 
VZX C7  C21 C 0 1 Y N N N N N ?      ?      ?      -6.567 1.240  0.562  C7  VZX 37 
VZX N1  N4  N 0 1 Y N N N N N ?      ?      ?      -7.169 0.132  0.992  N1  VZX 38 
VZX C9  C22 C 0 1 Y N N N N N ?      ?      ?      -6.693 -1.080 0.713  C9  VZX 39 
VZX C10 C23 C 0 1 Y N N N N N ?      ?      ?      -5.516 -1.237 -0.066 C10 VZX 40 
VZX C11 C24 C 0 1 Y N N N N N ?      ?      ?      -4.769 2.351  -0.662 C11 VZX 41 
VZX C12 C25 C 0 1 Y N N N N N ?      ?      ?      -5.313 3.555  -0.339 C12 VZX 42 
VZX C13 C26 C 0 1 Y N N N N N ?      ?      ?      -6.475 3.631  0.428  C13 VZX 43 
VZX C14 C27 C 0 1 Y N N N N N ?      ?      ?      -7.098 2.508  0.875  C14 VZX 44 
VZX C15 C28 C 0 1 Y N N N N N ?      ?      ?      -5.034 -2.527 -0.346 C15 VZX 45 
VZX C16 C29 C 0 1 Y N N N N N ?      ?      ?      -5.699 -3.613 0.133  C16 VZX 46 
VZX C17 C30 C 0 1 Y N N N N N ?      ?      ?      -6.855 -3.464 0.899  C17 VZX 47 
VZX C18 C31 C 0 1 Y N N N N N ?      ?      ?      -7.354 -2.232 1.185  C18 VZX 48 
VZX H13 H13 H 0 1 N N N N N N ?      ?      ?      0.025  -0.845 0.253  H13 VZX 49 
VZX H15 H15 H 0 1 N N N N N N ?      ?      ?      -0.024 0.926  0.081  H15 VZX 50 
VZX H16 H16 H 0 1 N N N N N N ?      ?      ?      -1.272 0.684  -2.049 H16 VZX 51 
VZX H17 H17 H 0 1 N N N N N N ?      ?      ?      -1.222 -1.087 -1.876 H17 VZX 52 
VZX H18 H18 H 0 1 N N N N N N ?      ?      ?      -2.473 -0.914 0.258  H18 VZX 53 
VZX H19 H19 H 0 1 N N N N N N ?      ?      ?      -2.522 0.857  0.086  H19 VZX 54 
VZX H20 H20 H 0 1 N N N N N N ?      ?      ?      -3.684 0.479  -2.038 H20 VZX 55 
VZX H21 H21 H 0 1 N N N N N N ?      ?      ?      -3.868 2.304  -1.256 H21 VZX 56 
VZX H22 H22 H 0 1 N N N N N N ?      ?      ?      -4.839 4.463  -0.680 H22 VZX 57 
VZX H23 H23 H 0 1 N N N N N N ?      ?      ?      -6.888 4.599  0.672  H23 VZX 58 
VZX H24 H24 H 0 1 N N N N N N ?      ?      ?      -7.997 2.587  1.468  H24 VZX 59 
VZX H25 H25 H 0 1 N N N N N N ?      ?      ?      -4.141 -2.655 -0.938 H25 VZX 60 
VZX H26 H26 H 0 1 N N N N N N ?      ?      ?      -5.327 -4.604 -0.083 H26 VZX 61 
VZX H27 H27 H 0 1 N N N N N N ?      ?      ?      -7.365 -4.342 1.268  H27 VZX 62 
VZX H28 H28 H 0 1 N N N N N N ?      ?      ?      -8.253 -2.136 1.777  H28 VZX 63 
# 
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 
VZX CAS CAU DOUB Y N 1  
VZX CAS CAR SING Y N 2  
VZX CAU CAV SING Y N 3  
VZX CAR CAP DOUB Y N 4  
VZX CAV CAO DOUB Y N 5  
VZX CAP CAO SING Y N 6  
VZX CAP CAQ SING Y N 7  
VZX CAO NAA SING Y N 8  
VZX NAB CAQ SING N N 9  
VZX NAB CBB SING N N 10 
VZX NAA CAM DOUB Y N 11 
VZX CAQ CAL DOUB Y N 12 
VZX CAM CAL SING Y N 13 
VZX CAM CAN SING Y N 14 
VZX CAL CAK SING Y N 15 
VZX CBC CBB SING N N 16 
VZX CAN CAI DOUB Y N 17 
VZX CAK CAJ DOUB Y N 18 
VZX CAI CAJ SING Y N 19 
VZX CAI H1  SING N N 20 
VZX CAJ H2  SING N N 21 
VZX CAK H3  SING N N 22 
VZX CAN H4  SING N N 23 
VZX CAR H5  SING N N 24 
VZX CAS H6  SING N N 25 
VZX CAU H7  SING N N 26 
VZX CAV H8  SING N N 27 
VZX CBB H9  SING N N 28 
VZX CBB H10 SING N N 29 
VZX CBC H11 SING N N 30 
VZX CBC H12 SING N N 31 
VZX NAB H14 SING N N 32 
VZX CBC C1  SING N N 33 
VZX C1  C2  SING N N 34 
VZX C2  C3  SING N N 35 
VZX C3  N2  SING N N 36 
VZX N2  C5  SING N N 37 
VZX C5  C6  SING Y N 38 
VZX C6  C7  SING Y N 39 
VZX C7  N1  SING Y N 40 
VZX N1  C9  DOUB Y N 41 
VZX C9  C10 SING Y N 42 
VZX C10 C5  DOUB Y N 43 
VZX C6  C11 DOUB Y N 44 
VZX C11 C12 SING Y N 45 
VZX C12 C13 DOUB Y N 46 
VZX C13 C14 SING Y N 47 
VZX C7  C14 DOUB Y N 48 
VZX C10 C15 SING Y N 49 
VZX C15 C16 DOUB Y N 50 
VZX C16 C17 SING Y N 51 
VZX C17 C18 DOUB Y N 52 
VZX C9  C18 SING Y N 53 
VZX C1  H13 SING N N 54 
VZX C1  H15 SING N N 55 
VZX C2  H16 SING N N 56 
VZX C2  H17 SING N N 57 
VZX C3  H18 SING N N 58 
VZX C3  H19 SING N N 59 
VZX N2  H20 SING N N 60 
VZX C11 H21 SING N N 61 
VZX C12 H22 SING N N 62 
VZX C13 H23 SING N N 63 
VZX C14 H24 SING N N 64 
VZX C15 H25 SING N N 65 
VZX C16 H26 SING N N 66 
VZX C17 H27 SING N N 67 
VZX C18 H28 SING N N 68 
# 
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 
VZX InChI            InChI                1.06  "InChI=1S/C31H28N4/c1(10-20-32-30-22-12-2-6-16-26(22)34-27-17-7-3-13-23(27)30)11-21-33-31-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)31/h2-9,12-19H,1,10-11,20-21H2,(H,32,34)(H,33,35)" 
VZX InChIKey         InChI                1.06  ZDZDJUSBDOZJNB-UHFFFAOYSA-N                                                                                                                                                           
VZX SMILES_CANONICAL CACTVS               3.385 "C(CCNc1c2ccccc2nc3ccccc13)CCNc4c5ccccc5nc6ccccc46"                                                                                                                                   
VZX SMILES           CACTVS               3.385 "C(CCNc1c2ccccc2nc3ccccc13)CCNc4c5ccccc5nc6ccccc46"                                                                                                                                   
VZX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c3ccccc3n2)NCCCCCNc4c5ccccc5nc6c4cccc6"                                                                                                                                 
VZX SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c3ccccc3n2)NCCCCCNc4c5ccccc5nc6c4cccc6"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           VZX 
_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},~{N}'-di(acridin-9-yl)pentane-1,5-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VZX "Create component" 2023-09-08 PDBJ 
VZX "Initial release"  2024-08-07 RCSB 
# 
