data_KZL # _chem_comp.id KZL _chem_comp.name "5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-12 _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 400.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZL _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 3AC4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 KZL C1 C1 C 0 1 Y N N 10.371 -0.869 -10.405 -2.797 -0.665 1.035 C1 KZL 1 KZL C2 C2 C 0 1 Y N N 11.050 0.102 -9.673 -4.050 -0.341 0.538 C2 KZL 2 KZL C3 C3 C 0 1 Y N N 10.342 1.098 -9.007 -4.170 0.559 -0.510 C3 KZL 3 KZL C4 C4 C 0 1 Y N N 8.952 1.123 -9.078 -3.036 1.137 -1.061 C4 KZL 4 KZL C5 C5 C 0 1 Y N N 8.268 0.154 -9.809 -1.781 0.813 -0.563 C5 KZL 5 KZL C6 C6 C 0 1 Y N N 8.981 -0.841 -10.473 -1.662 -0.089 0.486 C6 KZL 6 KZL O7 O7 O 0 1 N N N 11.072 -1.852 -11.058 -2.681 -1.544 2.066 O7 KZL 7 KZL C8 C8 C 0 1 N N N 12.179 -2.494 -10.424 -3.892 -2.095 2.587 C8 KZL 8 KZL O9 O9 O 0 1 N N N 11.009 2.056 -8.285 -5.398 0.875 -0.998 O9 KZL 9 KZL C10 C10 C 0 1 N N N 11.733 1.702 -7.107 -6.523 0.243 -0.383 C10 KZL 10 KZL N11 N11 N 0 1 N N N 6.917 0.178 -9.882 -0.638 1.395 -1.118 N11 KZL 11 KZL C12 C12 C 0 1 Y N N 6.179 0.921 -9.026 0.609 1.065 -0.632 C12 KZL 12 KZL N13 N13 N 0 1 Y N N 6.661 2.057 -8.469 1.022 -0.204 -0.655 N13 KZL 13 KZL C14 C14 C 0 1 Y N N 5.927 2.808 -7.602 2.198 -0.577 -0.206 C14 KZL 14 KZL N15 N15 N 0 1 Y N N 4.665 2.484 -7.247 3.089 0.312 0.321 N15 KZL 15 KZL C16 C16 C 0 1 Y N N 4.062 1.381 -7.728 2.762 1.648 0.392 C16 KZL 16 KZL C17 C17 C 0 1 Y N N 4.804 0.510 -8.672 1.451 2.064 -0.115 C17 KZL 17 KZL C18 C18 C 0 1 N N N 4.185 -0.725 -9.247 1.033 3.465 -0.080 C18 KZL 18 KZL O19 O19 O 0 1 N N N 4.859 -1.447 -9.959 -0.022 3.799 -0.589 O19 KZL 19 KZL N20 N20 N 0 1 N N N 2.907 -0.990 -8.980 1.815 4.387 0.516 N20 KZL 20 KZL N21 N21 N 0 1 Y N N 2.819 1.295 -7.212 3.785 2.267 0.933 N21 KZL 21 KZL N22 N22 N 0 1 Y N N 2.657 2.403 -6.371 4.714 1.417 1.200 N22 KZL 22 KZL C23 C23 C 0 1 Y N N 3.809 3.105 -6.422 4.345 0.214 0.848 C23 KZL 23 KZL N24 N24 N 0 1 N N N 6.480 3.937 -7.093 2.542 -1.900 -0.268 N24 KZL 24 KZL C25 C25 C 0 1 N N N 7.189 3.977 -5.824 1.660 -2.855 -0.944 C25 KZL 25 KZL C26 C26 C 0 1 N N N 8.544 4.642 -6.054 2.298 -4.245 -0.917 C26 KZL 26 KZL C27 C27 C 0 1 N N N 7.376 2.562 -5.289 0.310 -2.899 -0.225 C27 KZL 27 KZL C28 C28 C 0 1 N N N 6.371 4.795 -4.830 1.451 -2.417 -2.395 C28 KZL 28 KZL N29 N29 N 0 1 N N N 9.164 4.978 -4.786 2.499 -4.666 0.476 N29 KZL 29 KZL H2 H2 H 0 1 N N N 12.129 0.082 -9.622 -4.934 -0.791 0.966 H2 KZL 30 KZL H4 H4 H 0 1 N N N 8.401 1.897 -8.564 -3.129 1.838 -1.878 H4 KZL 31 KZL H6 H6 H 0 1 N N N 8.454 -1.593 -11.042 -0.687 -0.341 0.873 H6 KZL 32 KZL H8 H8 H 0 1 N N N 12.606 -3.246 -11.104 -4.528 -1.290 2.958 H8 KZL 33 KZL H8A H8A H 0 1 N N N 12.946 -1.745 -10.179 -4.415 -2.636 1.798 H8A KZL 34 KZL H8B H8B H 0 1 N N N 11.838 -2.985 -9.501 -3.658 -2.778 3.403 H8B KZL 35 KZL H10 H10 H 0 1 N N N 12.194 2.602 -6.675 -6.435 -0.839 -0.490 H10 KZL 36 KZL H10A H10A H 0 0 N N N 11.045 1.255 -6.374 -6.552 0.502 0.675 H10A KZL 37 KZL H10B H10B H 0 0 N N N 12.518 0.975 -7.364 -7.439 0.582 -0.866 H10B KZL 38 KZL HN11 HN11 H 0 0 N N N 6.455 -0.365 -10.583 -0.721 2.031 -1.846 HN11 KZL 39 KZL HN20 HN20 H 0 0 N N N 2.473 -1.803 -9.369 2.655 4.121 0.922 HN20 KZL 40 KZL HN2A HN2A H 0 0 N N N 2.382 -0.376 -8.391 1.538 5.316 0.540 HN2A KZL 41 KZL H23 H23 H 0 1 N N N 4.009 4.020 -5.885 4.924 -0.690 0.956 H23 KZL 42 KZL HN24 HN24 H 0 0 N N N 7.150 4.229 -7.775 3.369 -2.206 0.136 HN24 KZL 43 KZL H26 H26 H 0 1 N N N 9.198 3.949 -6.603 1.642 -4.956 -1.420 H26 KZL 44 KZL H26A H26A H 0 0 N N N 8.400 5.561 -6.641 3.260 -4.214 -1.429 H26A KZL 45 KZL H27 H27 H 0 1 N N N 7.913 2.600 -4.330 -0.208 -1.951 -0.366 H27 KZL 46 KZL H27A H27A H 0 0 N N N 6.392 2.093 -5.140 -0.294 -3.708 -0.637 H27A KZL 47 KZL H27B H27B H 0 0 N N N 7.958 1.971 -6.011 0.470 -3.071 0.839 H27B KZL 48 KZL H28 H28 H 0 1 N N N 6.897 4.833 -3.865 2.401 -2.462 -2.928 H28 KZL 49 KZL H28A H28A H 0 0 N N N 6.240 5.817 -5.216 0.733 -3.082 -2.875 H28A KZL 50 KZL H28B H28B H 0 0 N N N 5.386 4.326 -4.692 1.071 -1.396 -2.415 H28B KZL 51 KZL HN29 HN29 H 0 0 N N N 10.049 5.412 -4.952 1.630 -4.641 0.990 HN29 KZL 52 KZL HN2B HN2B H 0 0 N N N 8.573 5.608 -4.283 2.919 -5.582 0.521 HN2B KZL 53 # 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 KZL C1 C2 DOUB Y N 1 KZL C1 C6 SING Y N 2 KZL C1 O7 SING N N 3 KZL C2 C3 SING Y N 4 KZL C3 C4 DOUB Y N 5 KZL C3 O9 SING N N 6 KZL C4 C5 SING Y N 7 KZL C5 C6 DOUB Y N 8 KZL C5 N11 SING N N 9 KZL O7 C8 SING N N 10 KZL O9 C10 SING N N 11 KZL N11 C12 SING N N 12 KZL C12 N13 SING Y N 13 KZL C12 C17 DOUB Y N 14 KZL N13 C14 DOUB Y N 15 KZL C14 N15 SING Y N 16 KZL C14 N24 SING N N 17 KZL N15 C16 SING Y N 18 KZL N15 C23 SING Y N 19 KZL C16 C17 SING Y N 20 KZL C16 N21 DOUB Y N 21 KZL C17 C18 SING N N 22 KZL C18 O19 DOUB N N 23 KZL C18 N20 SING N N 24 KZL N21 N22 SING Y N 25 KZL N22 C23 DOUB Y N 26 KZL N24 C25 SING N N 27 KZL C25 C26 SING N N 28 KZL C25 C27 SING N N 29 KZL C25 C28 SING N N 30 KZL C26 N29 SING N N 31 KZL C2 H2 SING N N 32 KZL C4 H4 SING N N 33 KZL C6 H6 SING N N 34 KZL C8 H8 SING N N 35 KZL C8 H8A SING N N 36 KZL C8 H8B SING N N 37 KZL C10 H10 SING N N 38 KZL C10 H10A SING N N 39 KZL C10 H10B SING N N 40 KZL N11 HN11 SING N N 41 KZL N20 HN20 SING N N 42 KZL N20 HN2A SING N N 43 KZL C23 H23 SING N N 44 KZL N24 HN24 SING N N 45 KZL C26 H26 SING N N 46 KZL C26 H26A SING N N 47 KZL C27 H27 SING N N 48 KZL C27 H27A SING N N 49 KZL C27 H27B SING N N 50 KZL C28 H28 SING N N 51 KZL C28 H28A SING N N 52 KZL C28 H28B SING N N 53 KZL N29 HN29 SING N N 54 KZL N29 HN2B SING N N 55 # 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 KZL SMILES_CANONICAL CACTVS 3.352 "COc1cc(Nc2nc(NC(C)(C)CN)n3cnnc3c2C(N)=O)cc(OC)c1" KZL SMILES CACTVS 3.352 "COc1cc(Nc2nc(NC(C)(C)CN)n3cnnc3c2C(N)=O)cc(OC)c1" KZL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(CN)Nc1nc(c(c2n1cnn2)C(=O)N)Nc3cc(cc(c3)OC)OC" KZL SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(CN)Nc1nc(c(c2n1cnn2)C(=O)N)Nc3cc(cc(c3)OC)OC" KZL InChI InChI 1.03 "InChI=1S/C18H24N8O3/c1-18(2,8-19)24-17-23-15(13(14(20)27)16-25-21-9-26(16)17)22-10-5-11(28-3)7-12(6-10)29-4/h5-7,9,22H,8,19H2,1-4H3,(H2,20,27)(H,23,24)" KZL InChIKey InChI 1.03 AEEITZXNPLOKQJ-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 KZL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-[(1-azanyl-2-methyl-propan-2-yl)amino]-7-[(3,5-dimethoxyphenyl)amino]-[1,2,4]triazolo[3,4-f]pyrimidine-8-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KZL "Create component" 2010-01-12 PDBJ KZL "Modify aromatic_flag" 2011-06-04 RCSB KZL "Modify descriptor" 2011-06-04 RCSB #