data_U4O
# 
_chem_comp.id                                    U4O 
_chem_comp.name                                  "[4-[[(4~{E})-4-(furan-2-ylmethylidene)-2,3-dihydro-1~{H}-acridin-9-yl]carbonyl]piperazin-1-yl]-pyridin-2-yl-methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H26 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-24 
_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                        478.542 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U4O 
_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        8CAP 
_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 
U4O CAB C1  C 0 1 N N N 25.580 2.522  5.775  -4.754 -0.459 1.420  CAB U4O 1  
U4O CAD C2  C 0 1 N N N 23.858 1.450  4.226  -3.916 0.363  -0.728 CAD U4O 2  
U4O CAE C3  C 0 1 N N N 23.454 -0.035 4.464  -2.772 -0.324 -1.484 CAE U4O 3  
U4O CAG C4  C 0 1 N N N 22.055 1.170  6.242  -1.340 -0.233 0.600  CAG U4O 4  
U4O CAH C5  C 0 1 N N N 23.289 2.022  6.627  -2.484 0.454  1.356  CAH U4O 5  
U4O CAI C6  C 0 1 N N N 21.955 -1.322 5.981  -0.502 0.589  -1.548 CAI U4O 6  
U4O CAK C7  C 0 1 Y N N 20.991 -1.333 7.035  0.772  0.941  -0.883 CAK U4O 7  
U4O CAL C8  C 0 1 Y N N 19.647 -0.893 6.854  1.820  0.034  -0.812 CAL U4O 8  
U4O CAM C9  C 0 1 N N N 19.128 -0.421 5.616  1.638  -1.332 -1.413 CAM U4O 9  
U4O CAN C10 C 0 1 N N N 17.635 -0.709 5.473  2.983  -1.975 -1.740 CAN U4O 10 
U4O CAO C11 C 0 1 N N N 16.901 -0.039 6.645  3.860  -1.984 -0.481 CAO U4O 11 
U4O CAP C12 C 0 1 N N N 17.449 -0.490 7.853  4.139  -0.544 -0.111 CAP U4O 12 
U4O CAQ C13 C 0 1 N N N 16.815 -0.588 9.078  5.373  -0.147 0.267  CAQ U4O 13 
U4O CAR C14 C 0 1 Y N N 15.569 -0.196 9.305  6.426  -1.139 0.483  CAR U4O 14 
U4O CAS C15 C 0 1 Y N N 15.050 0.991  8.996  7.754  -0.874 0.672  CAS U4O 15 
U4O CAT C16 C 0 1 Y N N 13.785 0.986  9.459  8.394  -2.114 0.839  CAT U4O 16 
U4O CAU C17 C 0 1 Y N N 13.501 -0.162 10.088 7.443  -3.068 0.747  CAU U4O 17 
U4O CAW C18 C 0 1 Y N N 18.769 -0.916 7.945  3.016  0.414  -0.176 CAW U4O 18 
U4O CAY C19 C 0 1 Y N N 20.415 -1.772 9.372  2.216  2.541  0.340  CAY U4O 19 
U4O CAZ C20 C 0 1 Y N N 20.772 -2.219 10.657 2.415  3.806  0.923  CAZ U4O 20 
U4O CBA C21 C 0 1 Y N N 22.071 -2.668 10.891 1.421  4.735  0.876  CBA U4O 21 
U4O CBB C22 C 0 1 Y N N 23.000 -2.668 9.842  0.204  4.455  0.260  CBB U4O 22 
U4O CBC C23 C 0 1 Y N N 22.643 -2.226 8.566  -0.026 3.238  -0.313 CBC U4O 23 
U4O CBD C24 C 0 1 Y N N 21.349 -1.771 8.317  0.973  2.261  -0.283 CBD U4O 24 
U4O CBE C25 C 0 1 Y N N 26.549 2.593  4.757  -5.987 -0.914 0.735  CBE U4O 25 
U4O CBF C26 C 0 1 Y N N 27.828 2.042  4.938  -6.740 -1.949 1.284  CBF U4O 26 
U4O CBG C27 C 0 1 Y N N 28.779 2.142  3.920  -7.890 -2.364 0.632  CBG U4O 27 
U4O CBH C28 C 0 1 Y N N 28.474 2.793  2.722  -8.247 -1.729 -0.547 CBH U4O 28 
U4O CBI C29 C 0 1 Y N N 27.207 3.345  2.563  -7.450 -0.706 -1.036 CBI U4O 29 
U4O NAC N1  N 0 1 N N N 24.310 2.064  5.523  -3.754 0.098  0.709  NAC U4O 30 
U4O NAF N2  N 0 1 N N N 22.455 -0.121 5.569  -1.501 0.031  -0.837 NAF U4O 31 
U4O NAX N3  N 0 1 Y N N 19.162 -1.350 9.156  3.171  1.612  0.367  NAX U4O 32 
U4O NBJ N4  N 0 1 Y N N 26.262 3.244  3.602  -6.366 -0.329 -0.394 NBJ U4O 33 
U4O OAA O1  O 0 1 N N N 25.899 2.962  6.892  -4.647 -0.584 2.624  OAA U4O 34 
U4O OAJ O2  O 0 1 N N N 22.359 -2.375 5.457  -0.646 0.802  -2.736 OAJ U4O 35 
U4O OAV O3  O 0 1 Y N N 14.629 -0.959 10.036 6.256  -2.476 0.538  OAV U4O 36 
U4O H1  H1  H 0 1 N N N 24.679 1.493  3.495  -3.881 1.437  -0.908 H1  U4O 37 
U4O H2  H2  H 0 1 N N N 22.992 2.007  3.839  -4.871 -0.037 -1.068 H2  U4O 38 
U4O H3  H3  H 0 1 N N N 23.015 -0.445 3.543  -2.909 -1.405 -1.452 H3  U4O 39 
U4O H4  H4  H 0 1 N N N 24.348 -0.617 4.735  -2.762 0.015  -2.520 H4  U4O 40 
U4O H5  H5  H 0 1 N N N 21.422 1.750  5.554  -0.384 0.166  0.940  H5  U4O 41 
U4O H6  H6  H 0 1 N N N 21.486 0.935  7.153  -1.373 -1.307 0.783  H6  U4O 42 
U4O H7  H7  H 0 1 N N N 23.754 1.589  7.525  -2.493 0.114  2.392  H7  U4O 43 
U4O H8  H8  H 0 1 N N N 22.958 3.048  6.844  -2.345 1.535  1.327  H8  U4O 44 
U4O H9  H9  H 0 1 N N N 19.665 -0.916 4.794  1.102  -1.965 -0.706 H9  U4O 45 
U4O H10 H10 H 0 1 N N N 19.287 0.666  5.556  1.054  -1.244 -2.329 H10 U4O 46 
U4O H11 H11 H 0 1 N N N 17.267 -0.300 4.521  2.824  -2.999 -2.079 H11 U4O 47 
U4O H12 H12 H 0 1 N N N 17.461 -1.795 5.497  3.479  -1.405 -2.525 H12 U4O 48 
U4O H13 H13 H 0 1 N N N 17.016 1.053  6.574  3.333  -2.480 0.334  H13 U4O 49 
U4O H14 H14 H 0 1 N N N 15.833 -0.299 6.606  4.797  -2.502 -0.686 H14 U4O 50 
U4O H15 H15 H 0 1 N N N 17.370 -1.011 9.902  5.583  0.903  0.409  H15 U4O 51 
U4O H16 H16 H 0 1 N N N 15.545 1.798  8.477  8.221  0.100  0.688  H16 U4O 52 
U4O H17 H17 H 0 1 N N N 13.089 1.803  9.338  9.448  -2.274 1.009  H17 U4O 53 
U4O H18 H18 H 0 1 N N N 12.560 -0.419 10.552 7.609  -4.131 0.831  H18 U4O 54 
U4O H19 H19 H 0 1 N N N 20.046 -2.214 11.456 3.353  4.039  1.405  H19 U4O 55 
U4O H20 H20 H 0 1 N N N 22.359 -3.013 11.873 1.578  5.705  1.324  H20 U4O 56 
U4O H21 H21 H 0 1 N N N 24.007 -3.015 10.023 -0.569 5.209  0.237  H21 U4O 57 
U4O H22 H22 H 0 1 N N N 23.372 -2.237 7.769  -0.974 3.031  -0.788 H22 U4O 58 
U4O H23 H23 H 0 1 N N N 28.076 1.542  5.863  -6.432 -2.422 2.205  H23 U4O 59 
U4O H24 H24 H 0 1 N N N 29.760 1.712  4.060  -8.495 -3.164 1.033  H24 U4O 60 
U4O H25 H25 H 0 1 N N N 29.209 2.866  1.934  -9.138 -2.028 -1.080 H25 U4O 61 
U4O H26 H26 H 0 1 N N N 26.949 3.850  1.644  -7.725 -0.209 -1.954 H26 U4O 62 
# 
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 
U4O CBI CBH DOUB Y N 1  
U4O CBI NBJ SING Y N 2  
U4O CBH CBG SING Y N 3  
U4O NBJ CBE DOUB Y N 4  
U4O CBG CBF DOUB Y N 5  
U4O CAD CAE SING N N 6  
U4O CAD NAC SING N N 7  
U4O CAE NAF SING N N 8  
U4O CBE CBF SING Y N 9  
U4O CBE CAB SING N N 10 
U4O OAJ CAI DOUB N N 11 
U4O CAN CAM SING N N 12 
U4O CAN CAO SING N N 13 
U4O NAC CAB SING N N 14 
U4O NAC CAH SING N N 15 
U4O NAF CAI SING N N 16 
U4O NAF CAG SING N N 17 
U4O CAM CAL SING N N 18 
U4O CAB OAA DOUB N N 19 
U4O CAI CAK SING N N 20 
U4O CAG CAH SING N N 21 
U4O CAO CAP SING N N 22 
U4O CAL CAK DOUB Y N 23 
U4O CAL CAW SING Y N 24 
U4O CAK CBD SING Y N 25 
U4O CAP CAW SING N N 26 
U4O CAP CAQ DOUB N E 27 
U4O CAW NAX DOUB Y N 28 
U4O CBD CBC DOUB Y N 29 
U4O CBD CAY SING Y N 30 
U4O CBC CBB SING Y N 31 
U4O CAS CAR DOUB Y N 32 
U4O CAS CAT SING Y N 33 
U4O CAQ CAR SING N N 34 
U4O NAX CAY SING Y N 35 
U4O CAR OAV SING Y N 36 
U4O CAY CAZ DOUB Y N 37 
U4O CAT CAU DOUB Y N 38 
U4O CBB CBA DOUB Y N 39 
U4O OAV CAU SING Y N 40 
U4O CAZ CBA SING Y N 41 
U4O CAD H1  SING N N 42 
U4O CAD H2  SING N N 43 
U4O CAE H3  SING N N 44 
U4O CAE H4  SING N N 45 
U4O CAG H5  SING N N 46 
U4O CAG H6  SING N N 47 
U4O CAH H7  SING N N 48 
U4O CAH H8  SING N N 49 
U4O CAM H9  SING N N 50 
U4O CAM H10 SING N N 51 
U4O CAN H11 SING N N 52 
U4O CAN H12 SING N N 53 
U4O CAO H13 SING N N 54 
U4O CAO H14 SING N N 55 
U4O CAQ H15 SING N N 56 
U4O CAS H16 SING N N 57 
U4O CAT H17 SING N N 58 
U4O CAU H18 SING N N 59 
U4O CAZ H19 SING N N 60 
U4O CBA H20 SING N N 61 
U4O CBB H21 SING N N 62 
U4O CBC H22 SING N N 63 
U4O CBF H23 SING N N 64 
U4O CBG H24 SING N N 65 
U4O CBH H25 SING N N 66 
U4O CBI H26 SING N N 67 
# 
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 
U4O InChI            InChI                1.06  "InChI=1S/C29H26N4O3/c34-28(25-12-3-4-13-30-25)32-14-16-33(17-15-32)29(35)26-22-9-1-2-11-24(22)31-27-20(7-5-10-23(26)27)19-21-8-6-18-36-21/h1-4,6,8-9,11-13,18-19H,5,7,10,14-17H2/b20-19+" 
U4O InChIKey         InChI                1.06  PINFHQOHENYZDE-FMQUCBEESA-N                                                                                                                                                                
U4O SMILES_CANONICAL CACTVS               3.385 "O=C(N1CCN(CC1)C(=O)c2c3CCC\C(=C/c4occc4)c3nc5ccccc25)c6ccccn6"                                                                                                                            
U4O SMILES           CACTVS               3.385 "O=C(N1CCN(CC1)C(=O)c2c3CCCC(=Cc4occc4)c3nc5ccccc25)c6ccccn6"                                                                                                                              
U4O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c3c(n2)/C(=C/c4ccco4)/CCC3)C(=O)N5CCN(CC5)C(=O)c6ccccn6"                                                                                                                     
U4O SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c3c(n2)C(=Cc4ccco4)CCC3)C(=O)N5CCN(CC5)C(=O)c6ccccn6"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           U4O 
_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        "[4-[[(4~{E})-4-(furan-2-ylmethylidene)-2,3-dihydro-1~{H}-acridin-9-yl]carbonyl]piperazin-1-yl]-pyridin-2-yl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U4O "Create component" 2023-01-24 PDBE 
U4O "Initial release"  2023-09-27 RCSB 
# 
