data_2JZ # _chem_comp.id 2JZ _chem_comp.name "N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H26 F N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 511.550 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2JZ _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 3HA6 _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 2JZ C4 C4 C 0 1 Y N N -22.071 24.051 5.379 -7.425 -4.039 -0.025 C4 2JZ 1 2JZ C5 C5 C 0 1 Y N N -34.526 24.104 8.582 1.050 8.034 -0.790 C5 2JZ 2 2JZ C6 C6 C 0 1 Y N N -22.516 21.990 4.227 -6.295 -2.438 1.351 C6 2JZ 3 2JZ C7 C7 C 0 1 Y N N -23.276 24.567 4.939 -6.940 -3.412 -1.156 C7 2JZ 4 2JZ C8 C8 C 0 1 Y N N -33.375 23.667 7.962 1.666 6.821 -0.901 C8 2JZ 5 2JZ C10 C10 C 0 1 Y N N -29.601 24.730 7.525 3.406 -1.647 -0.831 C10 2JZ 6 2JZ C13 C13 C 0 1 Y N N -35.721 23.930 7.920 -0.107 8.159 -0.025 C13 2JZ 7 2JZ C15 C15 C 0 1 Y N N -28.358 23.597 9.216 3.127 -3.805 0.194 C15 2JZ 8 2JZ C17 C17 C 0 1 N N N -25.464 20.731 3.774 -3.465 -1.001 0.179 C17 2JZ 9 2JZ C20 C20 C 0 1 Y N N -28.594 23.855 7.883 2.577 -2.648 -0.343 C20 2JZ 10 2JZ C21 C21 C 0 1 Y N N -23.725 22.498 3.782 -5.809 -1.808 0.221 C21 2JZ 11 2JZ C22 C22 C 0 1 Y N N -34.713 22.943 6.128 -0.080 5.920 0.537 C22 2JZ 12 2JZ C24 C24 C 0 1 Y N N -24.094 23.791 4.143 -6.131 -2.294 -1.035 C24 2JZ 13 2JZ C26 C26 C 0 1 Y N N -27.737 21.247 4.007 -1.239 0.058 0.188 C26 2JZ 14 2JZ C28 C28 C 0 1 Y N N -28.252 22.509 5.826 0.623 -1.253 -0.153 C28 2JZ 15 2JZ C1 C1 C 0 1 N N N -32.048 26.224 10.225 7.472 -2.031 -0.726 C1 2JZ 16 2JZ C2 C2 C 0 1 N N N -27.817 23.050 11.670 4.134 -6.080 1.251 C2 2JZ 17 2JZ C3 C3 C 0 1 Y N N -21.694 22.762 5.022 -7.103 -3.553 1.228 C3 2JZ 18 2JZ C9 C9 C 0 1 Y N N -33.619 21.906 4.254 -0.073 3.600 1.133 C9 2JZ 19 2JZ C11 C11 C 0 1 Y N N -34.759 22.347 4.887 -0.651 4.828 1.214 C11 2JZ 20 2JZ C12 C12 C 0 1 Y N N -30.376 25.337 8.492 4.779 -1.800 -0.784 C12 2JZ 21 2JZ C14 C14 C 0 1 Y N N -32.320 22.638 6.090 1.678 4.447 -0.294 C14 2JZ 22 2JZ C16 C16 C 0 1 N N N -24.606 21.656 2.914 -4.929 -0.592 0.355 C16 2JZ 23 2JZ C18 C18 C 0 1 Y N N -33.467 23.079 6.719 1.099 5.723 -0.226 C18 2JZ 24 2JZ C19 C19 C 0 1 Y N N -32.383 22.046 4.846 1.091 3.400 0.383 C19 2JZ 25 2JZ C23 C23 C 0 1 Y N N -30.137 25.067 9.825 5.331 -2.953 -0.250 C23 2JZ 26 2JZ C25 C25 C 0 1 Y N N -29.127 24.202 10.189 4.503 -3.958 0.241 C25 2JZ 27 2JZ C27 C27 C 0 1 Y N N -29.912 21.716 4.496 0.857 1.011 0.195 C27 2JZ 28 2JZ N29 N29 N 0 1 Y N N -35.842 23.363 6.717 -0.633 7.135 0.603 N29 2JZ 29 2JZ N30 N30 N 0 1 Y N N -29.029 21.113 3.689 -0.463 1.130 0.307 N30 2JZ 30 2JZ N31 N31 N 0 1 Y N N -27.313 21.939 5.069 -0.697 -1.134 -0.041 N31 2JZ 31 2JZ N32 N32 N 0 1 Y N N -29.563 22.425 5.577 1.399 -0.180 -0.034 N32 2JZ 32 2JZ N33 N33 N 0 1 N N N -26.788 20.628 3.175 -2.609 0.181 0.310 N33 2JZ 33 2JZ N34 N34 N 0 1 N N N -31.262 21.567 4.145 1.664 2.126 0.318 N34 2JZ 34 2JZ N35 N35 N 0 1 N N N -27.781 23.223 6.931 1.187 -2.491 -0.391 N35 2JZ 35 2JZ O36 O36 O 0 1 N N N -30.885 25.656 10.832 6.683 -3.103 -0.205 O36 2JZ 36 2JZ O37 O37 O 0 1 N N N -28.915 23.956 11.540 5.043 -5.090 0.766 O37 2JZ 37 2JZ F38 F38 F 0 1 N N N -25.265 24.314 3.723 -5.656 -1.680 -2.140 F38 2JZ 38 2JZ H4 H4 H 0 1 N N N -21.422 24.650 6.001 -8.060 -4.908 -0.120 H4 2JZ 39 2JZ H5 H5 H 0 1 N N N -34.492 24.568 9.556 1.462 8.898 -1.292 H5 2JZ 40 2JZ H6 H6 H 0 1 N N N -22.217 20.990 3.952 -6.044 -2.058 2.330 H6 2JZ 41 2JZ H7 H7 H 0 1 N N N -23.574 25.568 5.216 -7.192 -3.792 -2.135 H7 2JZ 42 2JZ H8 H8 H 0 1 N N N -32.415 23.784 8.443 2.564 6.706 -1.491 H8 2JZ 43 2JZ H10 H10 H 0 1 N N N -29.783 24.940 6.481 2.978 -0.749 -1.252 H10 2JZ 44 2JZ H13 H13 H 0 1 N N N -36.621 24.275 8.407 -0.584 9.125 0.054 H13 2JZ 45 2JZ H15 H15 H 0 1 N N N -27.568 22.918 9.500 2.483 -4.584 0.573 H15 2JZ 46 2JZ H17 H17 H 0 1 N N N -25.001 19.735 3.823 -3.197 -1.730 0.945 H17 2JZ 47 2JZ H17A H17A H 0 0 N N N -25.546 21.137 4.793 -3.326 -1.443 -0.807 H17A 2JZ 48 2JZ H1 H1 H 0 1 N N N -32.826 26.370 10.988 7.229 -1.879 -1.777 H1 2JZ 49 2JZ H1A H1A H 0 1 N N N -31.790 27.194 9.775 7.259 -1.119 -0.168 H1A 2JZ 50 2JZ H1B H1B H 0 1 N N N -32.423 25.545 9.445 8.529 -2.278 -0.629 H1B 2JZ 51 2JZ H2 H2 H 0 1 N N N -27.413 22.817 10.674 4.694 -6.928 1.642 H2 2JZ 52 2JZ H2A H2A H 0 1 N N N -27.031 23.512 12.285 3.521 -5.652 2.045 H2A 2JZ 53 2JZ H2B H2B H 0 1 N N N -28.162 22.123 12.151 3.491 -6.413 0.436 H2B 2JZ 54 2JZ H3 H3 H 0 1 N N N -20.752 22.362 5.369 -7.482 -4.044 2.112 H3 2JZ 55 2JZ H9 H9 H 0 1 N N N -33.695 21.444 3.281 -0.518 2.767 1.656 H9 2JZ 56 2JZ H11 H11 H 0 1 N N N -35.714 22.223 4.398 -1.549 4.964 1.798 H11 2JZ 57 2JZ H12 H12 H 0 1 N N N -31.164 26.019 8.208 5.422 -1.020 -1.164 H12 2JZ 58 2JZ H14 H14 H 0 1 N N N -31.364 22.758 6.577 2.576 4.287 -0.873 H14 2JZ 59 2JZ H16 H16 H 0 1 N N N -23.980 21.050 2.243 -5.067 -0.150 1.342 H16 2JZ 60 2JZ H16A H16A H 0 0 N N N -25.264 22.312 2.325 -5.196 0.137 -0.410 H16A 2JZ 61 2JZ HN33 HN33 H 0 0 N N N -26.784 21.080 2.283 -3.004 1.050 0.481 HN33 2JZ 62 2JZ HN34 HN34 H 0 0 N N N -31.448 21.063 3.301 2.628 2.024 0.360 HN34 2JZ 63 2JZ HN35 HN35 H 0 0 N N N -26.790 23.288 7.052 0.619 -3.252 -0.592 HN35 2JZ 64 # 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 2JZ C4 C7 DOUB Y N 1 2JZ C4 C3 SING Y N 2 2JZ C5 C8 DOUB Y N 3 2JZ C5 C13 SING Y N 4 2JZ C6 C21 SING Y N 5 2JZ C6 C3 DOUB Y N 6 2JZ C7 C24 SING Y N 7 2JZ C8 C18 SING Y N 8 2JZ C10 C20 DOUB Y N 9 2JZ C10 C12 SING Y N 10 2JZ C13 N29 DOUB Y N 11 2JZ C15 C20 SING Y N 12 2JZ C15 C25 DOUB Y N 13 2JZ C17 C16 SING N N 14 2JZ C17 N33 SING N N 15 2JZ C20 N35 SING N N 16 2JZ C21 C24 DOUB Y N 17 2JZ C21 C16 SING N N 18 2JZ C22 C11 DOUB Y N 19 2JZ C22 C18 SING Y N 20 2JZ C22 N29 SING Y N 21 2JZ C24 F38 SING N N 22 2JZ C26 N30 DOUB Y N 23 2JZ C26 N31 SING Y N 24 2JZ C26 N33 SING N N 25 2JZ C28 N31 DOUB Y N 26 2JZ C28 N32 SING Y N 27 2JZ C28 N35 SING N N 28 2JZ C1 O36 SING N N 29 2JZ C2 O37 SING N N 30 2JZ C9 C11 SING Y N 31 2JZ C9 C19 DOUB Y N 32 2JZ C12 C23 DOUB Y N 33 2JZ C14 C18 DOUB Y N 34 2JZ C14 C19 SING Y N 35 2JZ C19 N34 SING N N 36 2JZ C23 C25 SING Y N 37 2JZ C23 O36 SING N N 38 2JZ C25 O37 SING N N 39 2JZ C27 N30 SING Y N 40 2JZ C27 N32 DOUB Y N 41 2JZ C27 N34 SING N N 42 2JZ C4 H4 SING N N 43 2JZ C5 H5 SING N N 44 2JZ C6 H6 SING N N 45 2JZ C7 H7 SING N N 46 2JZ C8 H8 SING N N 47 2JZ C10 H10 SING N N 48 2JZ C13 H13 SING N N 49 2JZ C15 H15 SING N N 50 2JZ C17 H17 SING N N 51 2JZ C17 H17A SING N N 52 2JZ C1 H1 SING N N 53 2JZ C1 H1A SING N N 54 2JZ C1 H1B SING N N 55 2JZ C2 H2 SING N N 56 2JZ C2 H2A SING N N 57 2JZ C2 H2B SING N N 58 2JZ C3 H3 SING N N 59 2JZ C9 H9 SING N N 60 2JZ C11 H11 SING N N 61 2JZ C12 H12 SING N N 62 2JZ C14 H14 SING N N 63 2JZ C16 H16 SING N N 64 2JZ C16 H16A SING N N 65 2JZ N33 HN33 SING N N 66 2JZ N34 HN34 SING N N 67 2JZ N35 HN35 SING N N 68 # 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 2JZ SMILES ACDLabs 10.04 "Fc1ccccc1CCNc2nc(nc(n2)Nc3ccc(OC)c(OC)c3)Nc5cc4cccnc4cc5" 2JZ SMILES_CANONICAL CACTVS 3.341 "COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc4ccc5ncccc5c4)n2)cc1OC" 2JZ SMILES CACTVS 3.341 "COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc4ccc5ncccc5c4)n2)cc1OC" 2JZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1OC)Nc2nc(nc(n2)Nc3ccc4c(c3)cccn4)NCCc5ccccc5F" 2JZ SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1OC)Nc2nc(nc(n2)Nc3ccc4c(c3)cccn4)NCCc5ccccc5F" 2JZ InChI InChI 1.03 "InChI=1S/C28H26FN7O2/c1-37-24-12-10-21(17-25(24)38-2)33-28-35-26(31-15-13-18-6-3-4-8-22(18)29)34-27(36-28)32-20-9-11-23-19(16-20)7-5-14-30-23/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)" 2JZ InChIKey InChI 1.03 FLCQZZIDGSESAD-UHFFFAOYSA-N # 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 2JZ "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine" 2JZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N2-(3,4-dimethoxyphenyl)-N6-[2-(2-fluorophenyl)ethyl]-N4-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2JZ "Create component" 2009-05-04 RCSB 2JZ "Modify aromatic_flag" 2011-06-04 RCSB 2JZ "Modify descriptor" 2011-06-04 RCSB #