data_QZN # _chem_comp.id QZN _chem_comp.name "3-amino-7-chloro-2-nonylquinazolin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-20 _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 321.845 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QZN _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 4JVI _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 QZN CAA CAA C 0 1 N N N -40.771 53.492 7.110 9.910 1.077 -0.002 CAA QZN 1 QZN CAH CAH C 0 1 N N N -39.702 54.353 7.759 8.453 1.543 -0.003 CAH QZN 2 QZN CAI CAI C 0 1 N N N -38.573 53.495 8.300 7.528 0.324 0.001 CAI QZN 3 QZN CAJ CAJ C 0 1 N N N -37.470 54.448 8.642 6.071 0.790 -0.000 CAJ QZN 4 QZN CAK CAK C 0 1 N N N -37.342 54.468 10.141 5.146 -0.428 0.003 CAK QZN 5 QZN CAL CAL C 0 1 N N N -35.910 54.183 10.484 3.688 0.038 0.002 CAL QZN 6 QZN CAM CAM C 0 1 N N N -35.424 55.227 11.464 2.763 -1.181 0.006 CAM QZN 7 QZN CAN CAN C 0 1 N N N -34.465 56.182 10.740 1.306 -0.715 0.004 CAN QZN 8 QZN CAO CAO C 0 1 N N N -33.015 56.009 11.225 0.381 -1.934 0.008 CAO QZN 9 QZN CAR CAR C 0 1 N N N -32.190 56.727 10.202 -1.055 -1.475 0.007 CAR QZN 10 QZN NAP NAP N 0 1 N N N -32.187 58.045 10.322 -1.293 -0.198 0.003 NAP QZN 11 QZN CAT CAT C 0 1 Y N N -31.506 58.796 9.445 -2.559 0.288 0.002 CAT QZN 12 QZN CAG CAG C 0 1 Y N N -31.517 60.170 9.598 -2.819 1.660 -0.001 CAG QZN 13 QZN CAQ CAQ C 0 1 Y N N -30.830 60.993 8.700 -4.123 2.105 -0.002 CAQ QZN 14 QZN CL CL CL 0 0 N N N -30.883 62.746 8.887 -4.447 3.810 -0.007 CL QZN 15 QZN CAE CAE C 0 1 Y N N -30.122 60.402 7.661 -5.182 1.204 0.001 CAE QZN 16 QZN CAF CAF C 0 1 Y N N -30.105 59.022 7.485 -4.952 -0.144 0.004 CAF QZN 17 QZN CAU CAU C 0 1 Y N N -30.796 58.223 8.382 -3.642 -0.619 0.005 CAU QZN 18 QZN CAS CAS C 0 1 N N N -30.805 56.846 8.227 -3.337 -2.057 0.009 CAS QZN 19 QZN OAC OAC O 0 1 N N N -30.202 56.303 7.315 -4.224 -2.892 0.013 OAC QZN 20 QZN NAV NAV N 0 1 N N N -31.492 56.068 9.138 -2.033 -2.418 0.004 NAV QZN 21 QZN NAB NAB N 0 1 N N N -31.450 54.841 8.977 -1.696 -3.741 0.008 NAB QZN 22 QZN H1 H1 H 0 1 N N N -41.577 54.135 6.726 10.569 1.945 -0.004 H1 QZN 23 QZN H2 H2 H 0 1 N N N -40.329 52.923 6.279 10.100 0.479 0.890 H2 QZN 24 QZN H3 H3 H 0 1 N N N -41.182 52.794 7.855 10.100 0.474 -0.890 H3 QZN 25 QZN H4 H4 H 0 1 N N N -39.298 55.051 7.011 8.264 2.146 0.886 H4 QZN 26 QZN H5 H5 H 0 1 N N N -40.151 54.922 8.587 8.264 2.141 -0.894 H5 QZN 27 QZN H6 H6 H 0 1 N N N -38.901 52.950 9.197 7.718 -0.278 -0.887 H6 QZN 28 QZN H7 H7 H 0 1 N N N -38.237 52.777 7.537 7.718 -0.273 0.893 H7 QZN 29 QZN H8 H8 H 0 1 N N N -36.527 54.110 8.188 5.881 1.393 0.888 H8 QZN 30 QZN H9 H9 H 0 1 N N N -37.715 55.455 8.272 5.881 1.388 -0.892 H9 QZN 31 QZN H10 H10 H 0 1 N N N -37.630 55.457 10.528 5.335 -1.031 -0.885 H10 QZN 32 QZN H11 H11 H 0 1 N N N -37.993 53.698 10.582 5.335 -1.026 0.895 H11 QZN 33 QZN H12 H12 H 0 1 N N N -35.831 53.185 10.939 3.499 0.640 0.890 H12 QZN 34 QZN H13 H13 H 0 1 N N N -35.297 54.220 9.571 3.499 0.635 -0.890 H13 QZN 35 QZN H14 H14 H 0 1 N N N -36.282 55.793 11.856 2.953 -1.784 -0.883 H14 QZN 36 QZN H15 H15 H 0 1 N N N -34.898 54.736 12.296 2.953 -1.778 0.897 H15 QZN 37 QZN H16 H16 H 0 1 N N N -34.783 57.218 10.930 1.116 -0.112 0.893 H16 QZN 38 QZN H17 H17 H 0 1 N N N -34.506 55.978 9.660 1.116 -0.117 -0.887 H17 QZN 39 QZN H18 H18 H 0 1 N N N -32.743 54.944 11.266 0.570 -2.536 -0.880 H18 QZN 40 QZN H19 H19 H 0 1 N N N -32.881 56.460 12.219 0.571 -2.531 0.900 H19 QZN 41 QZN H20 H20 H 0 1 N N N -32.062 60.612 10.419 -2.003 2.367 -0.003 H20 QZN 42 QZN H21 H21 H 0 1 N N N -29.572 61.028 6.974 -6.197 1.573 0.000 H21 QZN 43 QZN H22 H22 H 0 1 N N N -29.562 58.580 6.662 -5.781 -0.836 0.007 H22 QZN 44 QZN H23 H23 H 0 1 N N N -31.982 54.392 9.695 -2.520 -4.324 0.015 H23 QZN 45 QZN H24 H24 H 0 1 N N N -31.834 54.609 8.083 -1.101 -3.966 -0.775 H24 QZN 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 QZN CAA CAH SING N N 1 QZN OAC CAS DOUB N N 2 QZN CAF CAE DOUB Y N 3 QZN CAF CAU SING Y N 4 QZN CAE CAQ SING Y N 5 QZN CAH CAI SING N N 6 QZN CAS CAU SING N N 7 QZN CAS NAV SING N N 8 QZN CAI CAJ SING N N 9 QZN CAU CAT DOUB Y N 10 QZN CAJ CAK SING N N 11 QZN CAQ CL SING N N 12 QZN CAQ CAG DOUB Y N 13 QZN NAB NAV SING N N 14 QZN NAV CAR SING N N 15 QZN CAT CAG SING Y N 16 QZN CAT NAP SING N N 17 QZN CAK CAL SING N N 18 QZN CAR NAP DOUB N N 19 QZN CAR CAO SING N N 20 QZN CAL CAM SING N N 21 QZN CAN CAO SING N N 22 QZN CAN CAM SING N N 23 QZN CAA H1 SING N N 24 QZN CAA H2 SING N N 25 QZN CAA H3 SING N N 26 QZN CAH H4 SING N N 27 QZN CAH H5 SING N N 28 QZN CAI H6 SING N N 29 QZN CAI H7 SING N N 30 QZN CAJ H8 SING N N 31 QZN CAJ H9 SING N N 32 QZN CAK H10 SING N N 33 QZN CAK H11 SING N N 34 QZN CAL H12 SING N N 35 QZN CAL H13 SING N N 36 QZN CAM H14 SING N N 37 QZN CAM H15 SING N N 38 QZN CAN H16 SING N N 39 QZN CAN H17 SING N N 40 QZN CAO H18 SING N N 41 QZN CAO H19 SING N N 42 QZN CAG H20 SING N N 43 QZN CAE H21 SING N N 44 QZN CAF H22 SING N N 45 QZN NAB H23 SING N N 46 QZN NAB H24 SING N N 47 # 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 QZN SMILES ACDLabs 12.01 "Clc2ccc1c(N=C(N(C1=O)N)CCCCCCCCC)c2" QZN InChI InChI 1.03 "InChI=1S/C17H24ClN3O/c1-2-3-4-5-6-7-8-9-16-20-15-12-13(18)10-11-14(15)17(22)21(16)19/h10-12H,2-9,19H2,1H3" QZN InChIKey InChI 1.03 PLTFJOYTWYIUIG-UHFFFAOYSA-N QZN SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCC1=Nc2cc(Cl)ccc2C(=O)N1N" QZN SMILES CACTVS 3.370 "CCCCCCCCCC1=Nc2cc(Cl)ccc2C(=O)N1N" QZN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC1=Nc2cc(ccc2C(=O)N1N)Cl" QZN SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC1=Nc2cc(ccc2C(=O)N1N)Cl" # 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 QZN "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-7-chloro-2-nonylquinazolin-4(3H)-one" QZN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-azanyl-7-chloranyl-2-nonyl-quinazolin-4-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 QZN "Create component" 2013-06-20 PDBJ QZN "Initial release" 2013-08-07 RCSB #