data_9K3 # _chem_comp.id 9K3 _chem_comp.name "1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-19 _chem_comp.pdbx_modified_date 2019-01-25 _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 313.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9K3 _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 5ZSG _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 9K3 N N1 N 0 1 Y N N -11.219 -27.258 -13.783 2.876 -2.025 -0.230 N 9K3 1 9K3 C C1 C 0 1 Y N N -11.757 -30.171 -15.907 4.573 0.891 1.087 C 9K3 2 9K3 O O1 O 0 1 N N N -14.192 -31.160 -11.527 -1.856 2.153 -1.641 O 9K3 3 9K3 C1 C2 C 0 1 Y N N -11.169 -29.021 -15.362 4.381 -0.367 0.600 C1 9K3 4 9K3 C10 C3 C 0 1 N N N -15.915 -27.082 -10.010 -2.930 -0.569 -0.559 C10 9K3 5 9K3 C11 C4 C 0 1 N N N -17.214 -26.154 -11.872 -5.060 -0.818 0.565 C11 9K3 6 9K3 C12 C5 C 0 1 N N N -18.624 -26.041 -12.419 -5.726 -1.257 1.870 C12 9K3 7 9K3 C13 C6 C 0 1 N N N -15.834 -29.428 -12.031 -0.938 1.547 0.511 C13 9K3 8 9K3 C14 C7 C 0 1 N N N -15.414 -30.577 -11.071 -0.862 2.508 -0.678 C14 9K3 9 9K3 C15 C8 C 0 1 N N N -15.072 -30.254 -9.616 0.524 2.419 -1.318 C15 9K3 10 9K3 C16 C9 C 0 1 N N N -16.506 -31.645 -11.042 -1.110 3.938 -0.193 C16 9K3 11 9K3 C2 C10 C 0 1 Y N N -11.797 -28.367 -14.300 3.090 -0.792 0.253 C2 9K3 12 9K3 C3 C11 C 0 1 Y N N -13.092 -28.901 -13.754 2.006 0.104 0.419 C3 9K3 13 9K3 C4 C12 C 0 1 Y N N -13.618 -30.051 -14.357 2.237 1.388 0.923 C4 9K3 14 9K3 C5 C13 C 0 1 Y N N -12.961 -30.680 -15.411 3.506 1.768 1.250 C5 9K3 15 9K3 C6 C14 C 0 1 Y N N -13.697 -28.209 -12.689 0.670 -0.350 0.055 C6 9K3 16 9K3 C7 C15 C 0 1 Y N N -11.767 -26.572 -12.752 1.684 -2.460 -0.567 C7 9K3 17 9K3 C8 C16 C 0 1 Y N N -13.041 -27.018 -12.160 0.533 -1.650 -0.441 C8 9K3 18 9K3 C9 C17 C 0 1 Y N N -14.865 -27.356 -11.049 -1.442 -0.749 -0.404 C9 9K3 19 9K3 N1 N2 N 0 1 N N N -11.204 -25.474 -12.215 1.551 -3.748 -1.059 N1 9K3 20 9K3 N2 N3 N 0 1 Y N N -13.806 -26.550 -11.174 -0.784 -1.833 -0.703 N2 9K3 21 9K3 N3 N4 N 0 1 Y N N -14.825 -28.363 -11.960 -0.584 0.196 0.069 N3 9K3 22 9K3 N4 N5 N 0 1 N N N -17.237 -26.924 -10.624 -3.605 -0.981 0.679 N4 9K3 23 9K3 H1 H1 H 0 1 N N N -11.269 -30.675 -16.728 5.570 1.212 1.352 H1 9K3 24 9K3 H2 H2 H 0 1 N N N -13.937 -31.862 -10.940 -1.866 2.721 -2.424 H2 9K3 25 9K3 H3 H3 H 0 1 N N N -10.238 -28.644 -15.760 5.221 -1.035 0.479 H3 9K3 26 9K3 H4 H4 H 0 1 N N N -15.946 -27.922 -9.301 -3.149 0.480 -0.761 H4 9K3 27 9K3 H5 H5 H 0 1 N N N -15.656 -26.158 -9.472 -3.286 -1.181 -1.388 H5 9K3 28 9K3 H6 H6 H 0 1 N N N -16.575 -26.665 -12.607 -5.431 -1.432 -0.256 H6 9K3 29 9K3 H7 H7 H 0 1 N N N -16.815 -25.148 -11.675 -5.294 0.228 0.371 H7 9K3 30 9K3 H8 H8 H 0 1 N N N -18.609 -25.464 -13.355 -6.806 -1.136 1.785 H8 9K3 31 9K3 H9 H9 H 0 1 N N N -19.023 -27.047 -12.615 -5.492 -2.303 2.064 H9 9K3 32 9K3 H10 H10 H 0 1 N N N -19.263 -25.530 -11.683 -5.356 -0.643 2.691 H10 9K3 33 9K3 H11 H11 H 0 1 N N N -16.814 -29.031 -11.727 -0.242 1.870 1.284 H11 9K3 34 9K3 H12 H12 H 0 1 N N N -15.897 -29.810 -13.061 -1.951 1.544 0.912 H12 9K3 35 9K3 H13 H13 H 0 1 N N N -14.799 -31.180 -9.089 0.578 3.104 -2.164 H13 9K3 36 9K3 H14 H14 H 0 1 N N N -14.226 -29.552 -9.586 1.282 2.690 -0.583 H14 9K3 37 9K3 H15 H15 H 0 1 N N N -15.945 -29.797 -9.127 0.701 1.401 -1.663 H15 9K3 38 9K3 H16 H16 H 0 1 N N N -16.208 -32.457 -10.363 -2.098 4.001 0.263 H16 9K3 39 9K3 H17 H17 H 0 1 N N N -17.447 -31.198 -10.688 -0.352 4.209 0.542 H17 9K3 40 9K3 H18 H18 H 0 1 N N N -16.651 -32.049 -12.055 -1.056 4.623 -1.039 H18 9K3 41 9K3 H19 H19 H 0 1 N N N -14.552 -30.458 -13.997 1.414 2.076 1.052 H19 9K3 42 9K3 H20 H20 H 0 1 N N N -13.386 -31.571 -15.850 3.684 2.760 1.638 H20 9K3 43 9K3 H21 H21 H 0 1 N N N -10.350 -25.269 -12.693 2.332 -4.315 -1.151 H21 9K3 44 9K3 H22 H22 H 0 1 N N N -11.831 -24.700 -12.305 0.676 -4.082 -1.311 H22 9K3 45 9K3 H23 H23 H 0 1 N N N -17.834 -26.455 -9.973 -3.245 -0.473 1.473 H23 9K3 46 # 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 9K3 C C5 DOUB Y N 1 9K3 C C1 SING Y N 2 9K3 C5 C4 SING Y N 3 9K3 C1 C2 DOUB Y N 4 9K3 C4 C3 DOUB Y N 5 9K3 C2 N SING Y N 6 9K3 C2 C3 SING Y N 7 9K3 N C7 DOUB Y N 8 9K3 C3 C6 SING Y N 9 9K3 C7 N1 SING N N 10 9K3 C7 C8 SING Y N 11 9K3 C6 C8 DOUB Y N 12 9K3 C6 N3 SING Y N 13 9K3 C12 C11 SING N N 14 9K3 C8 N2 SING Y N 15 9K3 C13 N3 SING N N 16 9K3 C13 C14 SING N N 17 9K3 N3 C9 SING Y N 18 9K3 C11 N4 SING N N 19 9K3 O C14 SING N N 20 9K3 N2 C9 DOUB Y N 21 9K3 C14 C16 SING N N 22 9K3 C14 C15 SING N N 23 9K3 C9 C10 SING N N 24 9K3 N4 C10 SING N N 25 9K3 C H1 SING N N 26 9K3 O H2 SING N N 27 9K3 C1 H3 SING N N 28 9K3 C10 H4 SING N N 29 9K3 C10 H5 SING N N 30 9K3 C11 H6 SING N N 31 9K3 C11 H7 SING N N 32 9K3 C12 H8 SING N N 33 9K3 C12 H9 SING N N 34 9K3 C12 H10 SING N N 35 9K3 C13 H11 SING N N 36 9K3 C13 H12 SING N N 37 9K3 C15 H13 SING N N 38 9K3 C15 H14 SING N N 39 9K3 C15 H15 SING N N 40 9K3 C16 H16 SING N N 41 9K3 C16 H17 SING N N 42 9K3 C16 H18 SING N N 43 9K3 C4 H19 SING N N 44 9K3 C5 H20 SING N N 45 9K3 N1 H21 SING N N 46 9K3 N1 H22 SING N N 47 9K3 N4 H23 SING N N 48 # 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 9K3 SMILES ACDLabs 12.01 "n1c(N)c3c(c2c1cccc2)n(CC(O)(C)C)c(CNCC)n3" 9K3 InChI InChI 1.03 "InChI=1S/C17H23N5O/c1-4-19-9-13-21-14-15(22(13)10-17(2,3)23)11-7-5-6-8-12(11)20-16(14)18/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20)" 9K3 InChIKey InChI 1.03 FHJATBIERQTCTN-UHFFFAOYSA-N 9K3 SMILES_CANONICAL CACTVS 3.385 "CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O" 9K3 SMILES CACTVS 3.385 "CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O" 9K3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N" 9K3 SMILES "OpenEye OEToolkits" 2.0.6 "CCNCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N" # 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 9K3 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol" 9K3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-azanyl-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methyl-propan-2-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 9K3 "Create component" 2018-05-19 RCSB 9K3 "Initial release" 2019-01-30 RCSB #