data_3KZ # _chem_comp.id 3KZ _chem_comp.name "(1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-10 _chem_comp.pdbx_modified_date 2014-10-03 _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 422.495 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3KZ _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 4RA4 _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 3KZ C26 C26 C 0 1 Y N N 30.212 -10.896 9.929 4.234 3.007 1.394 C26 3KZ 1 3KZ C27 C27 C 0 1 Y N N 30.647 -10.824 8.622 5.103 2.672 0.371 C27 3KZ 2 3KZ C25 C25 C 0 1 Y N N 30.784 -10.092 10.894 2.910 2.625 1.333 C25 3KZ 3 3KZ C28 C28 C 0 1 Y N N 31.653 -9.946 8.280 4.651 1.953 -0.720 C28 3KZ 4 3KZ C3 C3 C 0 1 Y N N 33.590 -8.694 12.114 0.021 2.456 0.070 C3 3KZ 5 3KZ C4 C4 C 0 1 Y N N 32.327 -6.393 12.970 -0.636 -0.243 0.116 C4 3KZ 6 3KZ C24 C24 C 0 1 Y N N 31.792 -9.206 10.566 2.445 1.905 0.235 C24 3KZ 7 3KZ C2 C2 C 0 1 Y N N 32.366 -8.343 11.572 1.022 1.491 0.163 C2 3KZ 8 3KZ C1 C1 C 0 1 Y N N 31.727 -7.182 12.006 0.688 0.139 0.189 C1 3KZ 9 3KZ C5 C5 C 0 1 Y N N 33.552 -6.725 13.507 -1.633 0.716 0.015 C5 3KZ 10 3KZ C6 C6 C 0 1 Y N N 34.164 -7.891 13.077 -1.309 2.073 0.005 C6 3KZ 11 3KZ C29 C29 C 0 1 Y N N 32.222 -9.149 9.252 3.326 1.564 -0.793 C29 3KZ 12 3KZ C9 C9 C 0 1 N N N 35.077 -6.534 15.210 -3.955 1.303 -0.091 C9 3KZ 13 3KZ C14 C14 C 0 1 N N N 34.732 -3.770 15.482 -4.672 -1.303 0.470 C14 3KZ 14 3KZ C8 C8 C 0 1 N N N 35.292 -7.983 15.033 -3.582 2.707 -0.489 C8 3KZ 15 3KZ C22 C22 C 0 1 N N N 29.383 -6.298 12.519 1.451 -1.856 1.453 C22 3KZ 16 3KZ C21 C21 C 0 1 N N N 27.998 -6.196 11.914 2.520 -2.948 1.520 C21 3KZ 17 3KZ C19 C19 C 0 1 N N N 29.039 -5.649 9.670 2.899 -2.802 -0.870 C19 3KZ 18 3KZ C12 C12 C 0 1 N N S 30.392 -6.744 11.461 1.770 -0.905 0.296 C12 3KZ 19 3KZ C13 C13 C 0 1 N N R 34.185 -4.470 14.265 -3.338 -1.084 -0.201 C13 3KZ 20 3KZ C18 C18 C 0 1 N N S 30.447 -5.872 10.212 1.840 -1.705 -1.007 C18 3KZ 21 3KZ C17 C17 C 0 1 N N N 35.029 -4.070 13.071 -3.440 -1.467 -1.679 C17 3KZ 22 3KZ C23 C23 C 0 1 N N N 31.245 -4.574 10.329 0.478 -2.342 -1.290 C23 3KZ 23 3KZ C31 C31 C 0 1 N N N 26.726 -5.032 10.186 3.466 -4.831 0.326 C31 3KZ 24 3KZ N16 N16 N 0 1 N N N 35.642 -4.453 16.268 -5.534 -0.276 0.617 N16 3KZ 25 3KZ N10 N10 N 0 1 N N N 34.153 -5.936 14.458 -2.972 0.329 -0.086 N10 3KZ 26 3KZ N11 N11 N 0 1 N N N 35.824 -5.887 16.088 -5.177 1.012 0.206 N11 3KZ 27 3KZ N20 N20 N 0 1 N N N 28.075 -5.261 10.753 2.548 -3.686 0.250 N20 3KZ 28 3KZ O15 O15 O 0 1 N N N 34.376 -2.627 15.718 -4.947 -2.399 0.911 O15 3KZ 29 3KZ O7 O7 O 0 1 N N N 35.381 -8.269 13.629 -2.270 3.026 -0.049 O7 3KZ 30 3KZ F30 F30 F 0 1 N N N 33.210 -8.309 8.906 2.884 0.862 -1.859 F30 3KZ 31 3KZ H1 H1 H 0 1 N N N 29.423 -11.582 10.198 4.595 3.566 2.246 H1 3KZ 32 3KZ H2 H2 H 0 1 N N N 30.200 -11.455 7.868 6.139 2.974 0.424 H2 3KZ 33 3KZ H3 H3 H 0 1 N N N 30.440 -10.156 11.916 2.234 2.885 2.135 H3 3KZ 34 3KZ H4 H4 H 0 1 N N N 31.994 -9.882 7.257 5.333 1.694 -1.516 H4 3KZ 35 3KZ H5 H5 H 0 1 N N N 34.093 -9.591 11.785 0.282 3.503 0.054 H5 3KZ 36 3KZ H6 H6 H 0 1 N N N 31.826 -5.499 13.309 -0.896 -1.291 0.129 H6 3KZ 37 3KZ H7 H7 H 0 1 N N N 34.449 -8.538 15.471 -3.636 2.798 -1.574 H7 3KZ 38 3KZ H8 H8 H 0 1 N N N 36.226 -8.282 15.531 -4.283 3.407 -0.035 H8 3KZ 39 3KZ H9 H9 H 0 1 N N N 29.368 -7.032 13.338 0.474 -2.312 1.290 H9 3KZ 40 3KZ H10 H10 H 0 1 N N N 29.680 -5.315 12.913 1.440 -1.299 2.390 H10 3KZ 41 3KZ H11 H11 H 0 1 N N N 27.291 -5.807 12.661 3.494 -2.493 1.696 H11 3KZ 42 3KZ H12 H12 H 0 1 N N N 27.664 -7.188 11.574 2.287 -3.635 2.334 H12 3KZ 43 3KZ H13 H13 H 0 1 N N N 29.071 -4.846 8.918 2.941 -3.383 -1.791 H13 3KZ 44 3KZ H14 H14 H 0 1 N N N 28.688 -6.579 9.199 3.871 -2.347 -0.683 H14 3KZ 45 3KZ H15 H15 H 0 1 N N N 29.956 -7.682 11.087 2.728 -0.418 0.479 H15 3KZ 46 3KZ H16 H16 H 0 1 N N N 33.158 -4.115 14.094 -2.580 -1.698 0.285 H16 3KZ 47 3KZ H17 H17 H 0 1 N N N 30.967 -6.473 9.452 2.109 -1.041 -1.829 H17 3KZ 48 3KZ H18 H18 H 0 1 N N N 35.023 -2.975 12.968 -2.478 -1.301 -2.165 H18 3KZ 49 3KZ H19 H19 H 0 1 N N N 36.062 -4.419 13.219 -3.713 -2.519 -1.764 H19 3KZ 50 3KZ H20 H20 H 0 1 N N N 34.615 -4.526 12.160 -4.202 -0.855 -2.162 H20 3KZ 51 3KZ H21 H21 H 0 1 N N N 32.248 -4.794 10.723 0.132 -2.869 -0.401 H21 3KZ 52 3KZ H22 H22 H 0 1 N N N 31.335 -4.108 9.336 -0.239 -1.564 -1.553 H22 3KZ 53 3KZ H23 H23 H 0 1 N N N 30.726 -3.885 11.011 0.571 -3.046 -2.117 H23 3KZ 54 3KZ H24 H24 H 0 1 N N N 26.032 -4.749 10.991 4.484 -4.470 0.470 H24 3KZ 55 3KZ H25 H25 H 0 1 N N N 26.774 -4.223 9.442 3.183 -5.468 1.163 H25 3KZ 56 3KZ H26 H26 H 0 1 N N N 26.370 -5.954 9.703 3.411 -5.402 -0.601 H26 3KZ 57 3KZ H27 H27 H 0 1 N N N 36.174 -3.963 16.959 -6.406 -0.435 1.010 H27 3KZ 58 # 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 3KZ C28 C27 DOUB Y N 1 3KZ C28 C29 SING Y N 2 3KZ C27 C26 SING Y N 3 3KZ F30 C29 SING N N 4 3KZ C29 C24 DOUB Y N 5 3KZ C19 C18 SING N N 6 3KZ C19 N20 SING N N 7 3KZ C26 C25 DOUB Y N 8 3KZ C31 N20 SING N N 9 3KZ C18 C23 SING N N 10 3KZ C18 C12 SING N N 11 3KZ C24 C25 SING Y N 12 3KZ C24 C2 SING N N 13 3KZ N20 C21 SING N N 14 3KZ C12 C1 SING N N 15 3KZ C12 C22 SING N N 16 3KZ C2 C1 DOUB Y N 17 3KZ C2 C3 SING Y N 18 3KZ C21 C22 SING N N 19 3KZ C1 C4 SING Y N 20 3KZ C3 C6 DOUB Y N 21 3KZ C4 C5 DOUB Y N 22 3KZ C17 C13 SING N N 23 3KZ C6 C5 SING Y N 24 3KZ C6 O7 SING N N 25 3KZ C5 N10 SING N N 26 3KZ O7 C8 SING N N 27 3KZ C13 N10 SING N N 28 3KZ C13 C14 SING N N 29 3KZ N10 C9 SING N N 30 3KZ C8 C9 SING N N 31 3KZ C9 N11 DOUB N N 32 3KZ C14 O15 DOUB N N 33 3KZ C14 N16 SING N N 34 3KZ N11 N16 SING N N 35 3KZ C26 H1 SING N N 36 3KZ C27 H2 SING N N 37 3KZ C25 H3 SING N N 38 3KZ C28 H4 SING N N 39 3KZ C3 H5 SING N N 40 3KZ C4 H6 SING N N 41 3KZ C8 H7 SING N N 42 3KZ C8 H8 SING N N 43 3KZ C22 H9 SING N N 44 3KZ C22 H10 SING N N 45 3KZ C21 H11 SING N N 46 3KZ C21 H12 SING N N 47 3KZ C19 H13 SING N N 48 3KZ C19 H14 SING N N 49 3KZ C12 H15 SING N N 50 3KZ C13 H16 SING N N 51 3KZ C18 H17 SING N N 52 3KZ C17 H18 SING N N 53 3KZ C17 H19 SING N N 54 3KZ C17 H20 SING N N 55 3KZ C23 H21 SING N N 56 3KZ C23 H22 SING N N 57 3KZ C23 H23 SING N N 58 3KZ C31 H24 SING N N 59 3KZ C31 H25 SING N N 60 3KZ C31 H26 SING N N 61 3KZ N16 H27 SING N N 62 # 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 3KZ SMILES ACDLabs 12.01 "Fc1ccccc1c4cc3OCC2=NNC(=O)C(N2c3cc4C5CCN(C)CC5C)C" 3KZ InChI InChI 1.03 "InChI=1S/C24H27FN4O2/c1-14-12-28(3)9-8-16(14)18-10-21-22(11-19(18)17-6-4-5-7-20(17)25)31-13-23-26-27-24(30)15(2)29(21)23/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3,(H,27,30)/t14-,15-,16+/m1/s1" 3KZ InChIKey InChI 1.03 BLWOBXIQFDYTRF-OAGGEKHMSA-N 3KZ SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(C)CC[C@@H]1c2cc3N4[C@H](C)C(=O)NN=C4COc3cc2c5ccccc5F" 3KZ SMILES CACTVS 3.385 "C[CH]1CN(C)CC[CH]1c2cc3N4[CH](C)C(=O)NN=C4COc3cc2c5ccccc5F" 3KZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1CN(CC[C@@H]1c2cc3c(cc2c4ccccc4F)OCC5=NNC(=O)[C@H](N35)C)C" 3KZ SMILES "OpenEye OEToolkits" 1.7.6 "CC1CN(CCC1c2cc3c(cc2c4ccccc4F)OCC5=NNC(=O)C(N35)C)C" # 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 3KZ "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one" 3KZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3KZ "Create component" 2014-09-02 RCSB 3KZ "Modify formula" 2014-10-01 RCSB 3KZ "Initial release" 2014-10-08 RCSB #