data_DQ5
# 
_chem_comp.id                                    DQ5 
_chem_comp.name                                  "2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-26 
_chem_comp.pdbx_modified_date                    2018-08-24 
_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                        390.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DQ5 
_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        6FLD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
DQ5 C02 C1  C 0 1 N N N 172.757 27.904 440.137 0.846  0.401  -0.695 C02 DQ5 1  
DQ5 C03 C2  C 0 1 N N N 171.613 28.120 441.157 -0.317 0.746  -1.626 C03 DQ5 2  
DQ5 C04 C3  C 0 1 N N N 171.239 29.632 441.233 -1.632 0.688  -0.845 C04 DQ5 3  
DQ5 C05 C4  C 0 1 N N N 171.913 30.340 442.432 -2.795 1.034  -1.777 C05 DQ5 4  
DQ5 C06 C5  C 0 1 Y N N 173.434 30.511 442.229 -4.089 0.976  -1.007 C06 DQ5 5  
DQ5 C07 C6  C 0 1 Y N N 174.305 29.824 443.061 -4.925 2.080  -0.997 C07 DQ5 6  
DQ5 C08 C7  C 0 1 Y N N 175.666 29.968 442.921 -6.115 2.027  -0.289 C08 DQ5 7  
DQ5 C09 C8  C 0 1 Y N N 176.154 30.783 441.940 -6.430 0.857  0.392  C09 DQ5 8  
DQ5 C11 C9  C 0 1 Y N N 175.293 31.458 441.110 -5.536 -0.220 0.337  C11 DQ5 9  
DQ5 C12 C10 C 0 1 N N N 176.010 32.301 440.073 -5.854 -1.474 1.047  C12 DQ5 10 
DQ5 C16 C11 C 0 1 Y N N 173.947 29.473 438.389 3.192  0.229  -0.612 C16 DQ5 11 
DQ5 C17 C12 C 0 1 Y N N 175.334 29.031 438.617 3.752  -1.041 -0.502 C17 DQ5 12 
DQ5 C18 C13 C 0 1 N N N 175.724 27.914 439.573 3.132  -2.147 -1.315 C18 DQ5 13 
DQ5 C19 C14 C 0 1 N N N 177.157 27.400 439.434 4.087  -3.334 -1.421 C19 DQ5 14 
DQ5 C20 C15 C 0 1 N N N 178.176 28.476 439.147 4.560  -3.700 -0.009 C20 DQ5 15 
DQ5 C21 C16 C 0 1 N N N 177.805 29.367 437.989 5.487  -2.594 0.491  C21 DQ5 16 
DQ5 C22 C17 C 0 1 Y N N 176.332 29.683 437.898 4.834  -1.243 0.336  C22 DQ5 17 
DQ5 C24 C18 C 0 1 Y N N 174.763 31.141 436.770 4.866  0.997  0.975  C24 DQ5 18 
DQ5 C25 C19 C 0 1 Y N N 174.536 32.187 435.865 5.432  2.037  1.734  C25 DQ5 19 
DQ5 C26 C20 C 0 1 Y N N 173.239 32.628 435.617 4.920  3.295  1.644  C26 DQ5 20 
DQ5 C27 C21 C 0 1 Y N N 172.184 32.026 436.277 3.840  3.573  0.810  C27 DQ5 21 
DQ5 C28 C22 C 0 1 Y N N 172.421 30.986 437.190 3.256  2.588  0.073  C28 DQ5 22 
DQ5 C29 C23 C 0 1 Y N N 173.712 30.534 437.441 3.758  1.281  0.142  C29 DQ5 23 
DQ5 N01 N1  N 0 1 N N N 172.760 28.901 439.062 2.108  0.457  -1.445 N01 DQ5 24 
DQ5 N13 N2  N 0 1 N N N 175.432 33.263 439.409 -5.037 -2.475 0.990  N13 DQ5 25 
DQ5 N15 N3  N 0 1 Y N N 173.935 31.338 441.239 -4.409 -0.124 -0.359 N15 DQ5 26 
DQ5 N23 N4  N 0 1 Y N N 176.064 30.711 436.992 5.344  -0.246 1.039  N23 DQ5 27 
DQ5 O10 O1  O 0 1 N N N 177.536 30.989 441.686 -7.585 0.759  1.099  O10 DQ5 28 
DQ5 O14 O2  O 0 1 N N N 176.189 33.845 438.418 -5.342 -3.678 1.672  O14 DQ5 29 
DQ5 H1  H1  H 0 1 N N N 172.644 26.906 439.689 0.879  1.117  0.126  H1  DQ5 30 
DQ5 H2  H2  H 0 1 N N N 173.718 27.960 440.670 0.705  -0.604 -0.295 H2  DQ5 31 
DQ5 H3  H3  H 0 1 N N N 170.731 27.543 440.842 -0.177 1.751  -2.026 H3  DQ5 32 
DQ5 H4  H4  H 0 1 N N N 171.941 27.776 442.149 -0.351 0.030  -2.447 H4  DQ5 33 
DQ5 H5  H5  H 0 1 N N N 171.562 30.124 440.304 -1.772 -0.316 -0.445 H5  DQ5 34 
DQ5 H6  H6  H 0 1 N N N 170.148 29.722 441.336 -1.598 1.405  -0.024 H6  DQ5 35 
DQ5 H7  H7  H 0 1 N N N 171.458 31.334 442.558 -2.654 2.038  -2.177 H7  DQ5 36 
DQ5 H8  H8  H 0 1 N N N 171.742 29.741 443.339 -2.828 0.317  -2.598 H8  DQ5 37 
DQ5 H9  H9  H 0 1 N N N 173.912 29.170 443.825 -4.652 2.975  -1.536 H9  DQ5 38 
DQ5 H10 H10 H 0 1 N N N 176.341 29.442 443.580 -6.783 2.876  -0.267 H10 DQ5 39 
DQ5 H11 H11 H 0 1 N N N 177.051 32.094 439.875 -6.769 -1.556 1.615  H11 DQ5 40 
DQ5 H12 H12 H 0 1 N N N 175.596 28.286 440.600 2.208  -2.470 -0.837 H12 DQ5 41 
DQ5 H13 H13 H 0 1 N N N 175.042 27.068 439.402 2.909  -1.776 -2.315 H13 DQ5 42 
DQ5 H14 H14 H 0 1 N N N 177.184 26.671 438.610 3.568  -4.184 -1.866 H14 DQ5 43 
DQ5 H15 H15 H 0 1 N N N 177.437 26.902 440.374 4.944  -3.063 -2.037 H15 DQ5 44 
DQ5 H16 H16 H 0 1 N N N 179.137 27.992 438.919 3.699  -3.784 0.655  H16 DQ5 45 
DQ5 H17 H17 H 0 1 N N N 178.284 29.101 440.046 5.096  -4.648 -0.036 H17 DQ5 46 
DQ5 H18 H18 H 0 1 N N N 178.109 28.866 437.058 5.715  -2.765 1.543  H18 DQ5 47 
DQ5 H19 H19 H 0 1 N N N 178.355 30.314 438.092 6.412  -2.614 -0.085 H19 DQ5 48 
DQ5 H20 H20 H 0 1 N N N 175.369 32.652 435.359 6.270  1.838  2.386  H20 DQ5 49 
DQ5 H21 H21 H 0 1 N N N 173.059 33.431 434.917 5.359  4.090  2.229  H21 DQ5 50 
DQ5 H22 H22 H 0 1 N N N 171.173 32.357 436.090 3.452  4.580  0.758  H22 DQ5 51 
DQ5 H23 H23 H 0 1 N N N 171.588 30.530 437.705 2.418  2.814  -0.570 H23 DQ5 52 
DQ5 H24 H24 H 0 1 N N N 172.271 29.688 439.438 2.202  1.337  -1.929 H24 DQ5 53 
DQ5 H25 H25 H 0 1 N N N 178.051 30.485 442.305 -8.333 0.424  0.586  H25 DQ5 54 
DQ5 H26 H26 H 0 1 N N N 175.685 34.530 437.995 -4.672 -4.368 1.571  H26 DQ5 55 
# 
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 
DQ5 C26 C25 DOUB Y N 1  
DQ5 C26 C27 SING Y N 2  
DQ5 C25 C24 SING Y N 3  
DQ5 C27 C28 DOUB Y N 4  
DQ5 C24 N23 DOUB Y N 5  
DQ5 C24 C29 SING Y N 6  
DQ5 N23 C22 SING Y N 7  
DQ5 C28 C29 SING Y N 8  
DQ5 C29 C16 DOUB Y N 9  
DQ5 C22 C21 SING N N 10 
DQ5 C22 C17 DOUB Y N 11 
DQ5 C21 C20 SING N N 12 
DQ5 C16 C17 SING Y N 13 
DQ5 C16 N01 SING N N 14 
DQ5 O14 N13 SING N N 15 
DQ5 C17 C18 SING N N 16 
DQ5 N01 C02 SING N N 17 
DQ5 C20 C19 SING N N 18 
DQ5 N13 C12 DOUB N E 19 
DQ5 C19 C18 SING N N 20 
DQ5 C12 C11 SING N N 21 
DQ5 C02 C03 SING N N 22 
DQ5 C11 N15 DOUB Y N 23 
DQ5 C11 C09 SING Y N 24 
DQ5 C03 C04 SING N N 25 
DQ5 C04 C05 SING N N 26 
DQ5 N15 C06 SING Y N 27 
DQ5 O10 C09 SING N N 28 
DQ5 C09 C08 DOUB Y N 29 
DQ5 C06 C05 SING N N 30 
DQ5 C06 C07 DOUB Y N 31 
DQ5 C08 C07 SING Y N 32 
DQ5 C02 H1  SING N N 33 
DQ5 C02 H2  SING N N 34 
DQ5 C03 H3  SING N N 35 
DQ5 C03 H4  SING N N 36 
DQ5 C04 H5  SING N N 37 
DQ5 C04 H6  SING N N 38 
DQ5 C05 H7  SING N N 39 
DQ5 C05 H8  SING N N 40 
DQ5 C07 H9  SING N N 41 
DQ5 C08 H10 SING N N 42 
DQ5 C12 H11 SING N N 43 
DQ5 C18 H12 SING N N 44 
DQ5 C18 H13 SING N N 45 
DQ5 C19 H14 SING N N 46 
DQ5 C19 H15 SING N N 47 
DQ5 C20 H16 SING N N 48 
DQ5 C20 H17 SING N N 49 
DQ5 C21 H18 SING N N 50 
DQ5 C21 H19 SING N N 51 
DQ5 C25 H20 SING N N 52 
DQ5 C26 H21 SING N N 53 
DQ5 C27 H22 SING N N 54 
DQ5 C28 H23 SING N N 55 
DQ5 N01 H24 SING N N 56 
DQ5 O10 H25 SING N N 57 
DQ5 O14 H26 SING N N 58 
# 
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 
DQ5 InChI            InChI                1.03  "InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+" 
DQ5 InChIKey         InChI                1.03  WBLSVMZKFSZDDW-MFKUBSTISA-N                                                                                                                                                  
DQ5 SMILES_CANONICAL CACTVS               3.385 "O\N=C\c1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc1O"                                                                                                                                 
DQ5 SMILES           CACTVS               3.385 "ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc1O"                                                                                                                                   
DQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)/C=N/O)O"                                                                                                                         
DQ5 SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)C=NO)O"                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
DQ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DQ5 "Create component" 2018-01-26 RCSB 
DQ5 "Initial release"  2018-08-29 RCSB 
# 
