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 #