data_QJ7 # _chem_comp.id QJ7 _chem_comp.name "6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-28 _chem_comp.pdbx_modified_date 2013-08-02 _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 366.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QJ7 _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 4JSJ _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 QJ7 F23 F23 F 0 1 N N N 1.391 9.209 29.252 -7.780 3.181 -0.350 F23 QJ7 1 QJ7 C23 C23 C 0 1 Y N N 1.443 7.870 29.031 -7.518 1.896 -0.025 C23 QJ7 2 QJ7 C24 C24 C 0 1 Y N N 0.271 7.110 29.058 -8.539 0.960 -0.026 C24 QJ7 3 QJ7 C25 C25 C 0 1 Y N N 0.310 5.724 28.842 -8.270 -0.354 0.306 C25 QJ7 4 QJ7 C26 C26 C 0 1 Y N N 1.523 5.089 28.594 -6.983 -0.735 0.639 C26 QJ7 5 QJ7 C22 C22 C 0 1 Y N N 2.662 7.225 28.783 -6.229 1.513 0.303 C22 QJ7 6 QJ7 C21 C21 C 0 1 Y N N 2.703 5.843 28.563 -5.964 0.199 0.640 C21 QJ7 7 QJ7 C20 C20 C 0 1 N N N 4.025 5.152 28.281 -4.562 -0.217 1.003 C20 QJ7 8 QJ7 C19 C19 C 0 1 N N N 4.320 5.168 26.774 -3.815 -0.653 -0.259 C19 QJ7 9 QJ7 N18 N18 N 0 1 N N N 5.361 4.223 26.381 -2.449 -1.058 0.095 N18 QJ7 10 QJ7 C17 C17 C 0 1 N N N 5.465 3.818 24.979 -1.701 -1.484 -1.095 C17 QJ7 11 QJ7 C15 C15 C 0 1 Y N N 6.395 2.631 24.883 -0.307 -1.892 -0.693 C15 QJ7 12 QJ7 C14 C14 C 0 1 Y N N 7.716 2.806 24.451 0.716 -0.957 -0.666 C14 QJ7 13 QJ7 C16 C16 C 0 1 Y N N 5.940 1.351 25.244 -0.035 -3.201 -0.342 C16 QJ7 14 QJ7 N11 N11 N 0 1 Y N N 6.745 0.270 25.189 1.181 -3.568 0.012 N11 QJ7 15 QJ7 C12 C12 C 0 1 Y N N 8.025 0.403 24.775 2.183 -2.711 0.046 C12 QJ7 16 QJ7 C13 C13 C 0 1 Y N N 8.544 1.665 24.401 1.987 -1.379 -0.289 C13 QJ7 17 QJ7 O09 O09 O 0 1 N N N 9.861 1.781 23.975 3.022 -0.499 -0.248 O09 QJ7 18 QJ7 C08 C08 C 0 1 N N N 10.875 0.890 24.414 4.295 -1.012 0.150 C08 QJ7 19 QJ7 C06 C06 C 0 1 Y N N 12.209 1.041 23.673 5.311 0.100 0.136 C06 QJ7 20 QJ7 N01 N01 N 0 1 Y N N 13.213 0.228 24.052 6.562 -0.156 0.473 N01 QJ7 21 QJ7 C02 C02 C 0 1 Y N N 14.414 0.262 23.436 7.488 0.790 0.474 C02 QJ7 22 QJ7 N02 N02 N 0 1 N N N 15.330 -0.607 23.915 8.793 0.477 0.835 N02 QJ7 23 QJ7 C03 C03 C 0 1 Y N N 14.652 1.128 22.349 7.167 2.096 0.116 C03 QJ7 24 QJ7 C04 C04 C 0 1 Y N N 13.607 1.978 21.934 5.864 2.395 -0.242 C04 QJ7 25 QJ7 C05 C05 C 0 1 Y N N 12.393 1.926 22.605 4.924 1.372 -0.235 C05 QJ7 26 QJ7 C07 C07 C 0 1 N N N 13.757 2.954 20.781 5.476 3.796 -0.636 C07 QJ7 27 QJ7 H1 H1 H 0 1 N N N -0.675 7.595 29.247 -9.544 1.256 -0.285 H1 QJ7 28 QJ7 H2 H2 H 0 1 N N N -0.604 5.149 28.868 -9.066 -1.085 0.307 H2 QJ7 29 QJ7 H3 H3 H 0 1 N N N 1.554 4.023 28.427 -6.774 -1.762 0.899 H3 QJ7 30 QJ7 H4 H4 H 0 1 N N N 3.577 7.798 28.761 -5.432 2.242 0.303 H4 QJ7 31 QJ7 H5 H5 H 0 1 N N N 3.972 4.110 28.630 -4.040 0.624 1.461 H5 QJ7 32 QJ7 H6 H6 H 0 1 N N N 4.831 5.677 28.815 -4.600 -1.048 1.708 H6 QJ7 33 QJ7 H7 H7 H 0 1 N N N 4.643 6.181 26.492 -4.337 -1.494 -0.717 H7 QJ7 34 QJ7 H8 H8 H 0 1 N N N 3.396 4.914 26.234 -3.777 0.178 -0.964 H8 QJ7 35 QJ7 H9 H9 H 0 1 N N N 5.217 3.390 26.916 -2.457 -1.784 0.796 H9 QJ7 36 QJ7 H11 H11 H 0 1 N N N 5.866 4.651 24.382 -2.207 -2.331 -1.559 H11 QJ7 37 QJ7 H12 H12 H 0 1 N N N 4.471 3.540 24.600 -1.648 -0.659 -1.806 H12 QJ7 38 QJ7 H13 H13 H 0 1 N N N 8.087 3.779 24.166 0.532 0.073 -0.933 H13 QJ7 39 QJ7 H14 H14 H 0 1 N N N 4.919 1.230 25.574 -0.829 -3.932 -0.356 H14 QJ7 40 QJ7 H15 H15 H 0 1 N N N 8.662 -0.468 24.729 3.165 -3.049 0.341 H15 QJ7 41 QJ7 H16 H16 H 0 1 N N N 10.515 -0.140 24.270 4.222 -1.424 1.156 H16 QJ7 42 QJ7 H17 H17 H 0 1 N N N 11.053 1.070 25.484 4.603 -1.795 -0.542 H17 QJ7 43 QJ7 H18 H18 H 0 1 N N N 14.930 -1.133 24.666 9.021 -0.432 1.085 H18 QJ7 44 QJ7 H19 H19 H 0 1 N N N 15.612 -1.230 23.185 9.475 1.166 0.838 H19 QJ7 45 QJ7 H20 H20 H 0 1 N N N 15.609 1.140 21.848 7.924 2.866 0.118 H20 QJ7 46 QJ7 H21 H21 H 0 1 N N N 11.584 2.574 22.300 3.899 1.572 -0.510 H21 QJ7 47 QJ7 H22 H22 H 0 1 N N N 13.461 2.462 19.843 5.602 3.920 -1.712 H22 QJ7 48 QJ7 H23 H23 H 0 1 N N N 13.113 3.829 20.955 4.433 3.972 -0.370 H23 QJ7 49 QJ7 H24 H24 H 0 1 N N N 14.806 3.279 20.710 6.110 4.510 -0.111 H24 QJ7 50 # 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 QJ7 C07 C04 SING N N 1 QJ7 C04 C03 DOUB Y N 2 QJ7 C04 C05 SING Y N 3 QJ7 C03 C02 SING Y N 4 QJ7 C05 C06 DOUB Y N 5 QJ7 C02 N02 SING N N 6 QJ7 C02 N01 DOUB Y N 7 QJ7 C06 N01 SING Y N 8 QJ7 C06 C08 SING N N 9 QJ7 O09 C13 SING N N 10 QJ7 O09 C08 SING N N 11 QJ7 C13 C14 DOUB Y N 12 QJ7 C13 C12 SING Y N 13 QJ7 C14 C15 SING Y N 14 QJ7 C12 N11 DOUB Y N 15 QJ7 C15 C17 SING N N 16 QJ7 C15 C16 DOUB Y N 17 QJ7 C17 N18 SING N N 18 QJ7 N11 C16 SING Y N 19 QJ7 N18 C19 SING N N 20 QJ7 C19 C20 SING N N 21 QJ7 C20 C21 SING N N 22 QJ7 C21 C26 DOUB Y N 23 QJ7 C21 C22 SING Y N 24 QJ7 C26 C25 SING Y N 25 QJ7 C22 C23 DOUB Y N 26 QJ7 C25 C24 DOUB Y N 27 QJ7 C23 C24 SING Y N 28 QJ7 C23 F23 SING N N 29 QJ7 C24 H1 SING N N 30 QJ7 C25 H2 SING N N 31 QJ7 C26 H3 SING N N 32 QJ7 C22 H4 SING N N 33 QJ7 C20 H5 SING N N 34 QJ7 C20 H6 SING N N 35 QJ7 C19 H7 SING N N 36 QJ7 C19 H8 SING N N 37 QJ7 N18 H9 SING N N 38 QJ7 C17 H11 SING N N 39 QJ7 C17 H12 SING N N 40 QJ7 C14 H13 SING N N 41 QJ7 C16 H14 SING N N 42 QJ7 C12 H15 SING N N 43 QJ7 C08 H16 SING N N 44 QJ7 C08 H17 SING N N 45 QJ7 N02 H18 SING N N 46 QJ7 N02 H19 SING N N 47 QJ7 C03 H20 SING N N 48 QJ7 C05 H21 SING N N 49 QJ7 C07 H22 SING N N 50 QJ7 C07 H23 SING N N 51 QJ7 C07 H24 SING N N 52 # 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 QJ7 SMILES ACDLabs 12.01 "Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)cnc3" QJ7 InChI InChI 1.03 "InChI=1S/C21H23FN4O/c1-15-7-19(26-21(23)8-15)14-27-20-10-17(12-25-13-20)11-24-6-5-16-3-2-4-18(22)9-16/h2-4,7-10,12-13,24H,5-6,11,14H2,1H3,(H2,23,26)" QJ7 InChIKey InChI 1.03 IGLNPZZNPBQOMM-UHFFFAOYSA-N QJ7 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1" QJ7 SMILES CACTVS 3.370 "Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1" QJ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F" QJ7 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F" # 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 QJ7 "SYSTEMATIC NAME" ACDLabs 12.01 "6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine" QJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]pyridin-3-yl]oxymethyl]-4-methyl-pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QJ7 "Create component" 2013-03-28 RCSB QJ7 "Initial release" 2013-08-07 RCSB #