data_0NK # _chem_comp.id 0NK _chem_comp.name "6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H23 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-16 _chem_comp.pdbx_modified_date 2014-07-11 _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 305.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0NK _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 4GKD _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 0NK N1 N1 N 0 1 N N N 24.300 24.125 47.615 -2.429 0.500 0.010 N1 0NK 1 0NK C1 C1 C 0 1 Y N N 23.670 23.889 44.015 0.868 -1.186 0.093 C1 0NK 2 0NK C2 C2 C 0 1 Y N N 24.148 23.600 45.283 -0.082 -0.136 0.041 C2 0NK 3 0NK C3 C3 C 0 1 Y N N 23.993 23.019 42.981 2.238 -0.878 0.078 C3 0NK 4 0NK N2 N2 N 0 1 Y N N 22.952 25.001 43.799 0.427 -2.452 0.150 N2 0NK 5 0NK C4 C4 C 0 1 Y N N 24.891 22.461 45.510 0.350 1.194 -0.025 C4 0NK 6 0NK C5 C5 C 0 1 Y N N 23.848 24.465 46.321 -1.456 -0.477 0.058 C5 0NK 7 0NK C6 C6 C 0 1 Y N N 24.732 21.867 43.205 2.635 0.443 0.013 C6 0NK 8 0NK O1 O1 O 0 1 N N N 23.511 23.269 41.702 3.165 -1.872 0.128 O1 0NK 9 0NK C7 C7 C 0 1 Y N N 22.728 25.785 44.856 -0.859 -2.709 0.157 C7 0NK 10 0NK C8 C8 C 0 1 Y N N 25.183 21.586 44.481 1.688 1.473 -0.039 C8 0NK 11 0NK N3 N3 N 0 1 Y N N 23.124 25.575 46.113 -1.783 -1.761 0.121 N3 0NK 12 0NK O2 O2 O 0 1 N N N 24.963 20.992 42.148 3.961 0.746 -0.002 O2 0NK 13 0NK C9 C9 C 0 1 N N N 24.410 24.169 41.056 3.606 -2.283 1.424 C9 0NK 14 0NK O3 O3 O 0 1 N N N 25.893 20.411 44.723 2.104 2.766 -0.102 O3 0NK 15 0NK C10 C10 C 0 1 N N N 26.333 21.059 41.779 4.594 0.828 -1.280 C10 0NK 16 0NK C11 C11 C 0 1 N N N 27.062 20.719 45.485 1.091 3.772 -0.153 C11 0NK 17 0NK C12 C12 C 0 1 N N N 24.721 25.267 48.411 -3.845 0.125 0.028 C12 0NK 18 0NK C13 C13 C 0 1 N N N 26.222 25.316 48.374 -4.672 1.284 0.588 C13 0NK 19 0NK C14 C14 C 0 1 N N N 24.299 25.067 49.850 -4.307 -0.190 -1.396 C14 0NK 20 0NK C15 C15 C 0 1 N N N 26.624 26.380 47.398 -4.296 1.518 2.053 C15 0NK 21 0NK C16 C16 C 0 1 N N N 22.951 25.689 50.083 -3.568 -1.427 -1.910 C16 0NK 22 0NK H1 H1 H 0 1 N N N 23.556 23.662 48.097 -2.175 1.436 -0.032 H1 0NK 23 0NK H2 H2 H 0 1 N N N 25.250 22.250 46.506 -0.371 1.997 -0.065 H2 0NK 24 0NK H3 H3 H 0 1 N N N 22.165 26.688 44.674 -1.179 -3.739 0.204 H3 0NK 25 0NK H4 H4 H 0 1 N N N 24.048 24.382 40.039 4.343 -3.079 1.321 H4 0NK 26 0NK H5 H5 H 0 1 N N N 24.466 25.106 41.629 4.057 -1.435 1.940 H5 0NK 27 0NK H6 H6 H 0 1 N N N 25.409 23.713 41.001 2.755 -2.647 1.999 H6 0NK 28 0NK H7 H7 H 0 1 N N N 26.522 20.369 40.943 5.647 1.077 -1.149 H7 0NK 29 0NK H8 H8 H 0 1 N N N 26.580 22.086 41.470 4.507 -0.131 -1.791 H8 0NK 30 0NK H9 H9 H 0 1 N N N 26.958 20.774 42.638 4.109 1.602 -1.876 H9 0NK 31 0NK H10 H10 H 0 1 N N N 27.627 19.796 45.680 1.558 4.755 -0.202 H10 0NK 32 0NK H11 H11 H 0 1 N N N 27.692 21.423 44.921 0.472 3.619 -1.037 H11 0NK 33 0NK H12 H12 H 0 1 N N N 26.767 21.176 46.441 0.470 3.707 0.740 H12 0NK 34 0NK H13 H13 H 0 1 N N N 24.297 26.202 48.017 -3.980 -0.754 0.657 H13 0NK 35 0NK H14 H14 H 0 1 N N N 26.620 24.343 48.051 -4.469 2.187 0.012 H14 0NK 36 0NK H15 H15 H 0 1 N N N 26.613 25.558 49.373 -5.732 1.041 0.519 H15 0NK 37 0NK H16 H16 H 0 1 N N N 24.245 23.990 50.067 -5.380 -0.382 -1.395 H16 0NK 38 0NK H17 H17 H 0 1 N N N 25.037 25.539 50.515 -4.090 0.659 -2.045 H17 0NK 39 0NK H18 H18 H 0 1 N N N 27.721 26.439 47.350 -4.885 2.344 2.451 H18 0NK 40 0NK H19 H19 H 0 1 N N N 26.226 26.133 46.403 -4.499 0.616 2.628 H19 0NK 41 0NK H20 H20 H 0 1 N N N 26.219 27.349 47.725 -3.236 1.762 2.121 H20 0NK 42 0NK H21 H21 H 0 1 N N N 22.653 25.538 51.131 -3.897 -1.652 -2.924 H21 0NK 43 0NK H22 H22 H 0 1 N N N 23.002 26.767 49.868 -2.495 -1.235 -1.911 H22 0NK 44 0NK H23 H23 H 0 1 N N N 22.210 25.218 49.420 -3.784 -2.276 -1.261 H23 0NK 45 # 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 0NK C9 O1 SING N N 1 0NK O1 C3 SING N N 2 0NK C10 O2 SING N N 3 0NK O2 C6 SING N N 4 0NK C3 C6 DOUB Y N 5 0NK C3 C1 SING Y N 6 0NK C6 C8 SING Y N 7 0NK N2 C1 DOUB Y N 8 0NK N2 C7 SING Y N 9 0NK C1 C2 SING Y N 10 0NK C8 O3 SING N N 11 0NK C8 C4 DOUB Y N 12 0NK O3 C11 SING N N 13 0NK C7 N3 DOUB Y N 14 0NK C2 C4 SING Y N 15 0NK C2 C5 DOUB Y N 16 0NK N3 C5 SING Y N 17 0NK C5 N1 SING N N 18 0NK C15 C13 SING N N 19 0NK N1 C12 SING N N 20 0NK C13 C12 SING N N 21 0NK C12 C14 SING N N 22 0NK C14 C16 SING N N 23 0NK N1 H1 SING N N 24 0NK C4 H2 SING N N 25 0NK C7 H3 SING N N 26 0NK C9 H4 SING N N 27 0NK C9 H5 SING N N 28 0NK C9 H6 SING N N 29 0NK C10 H7 SING N N 30 0NK C10 H8 SING N N 31 0NK C10 H9 SING N N 32 0NK C11 H10 SING N N 33 0NK C11 H11 SING N N 34 0NK C11 H12 SING N N 35 0NK C12 H13 SING N N 36 0NK C13 H14 SING N N 37 0NK C13 H15 SING N N 38 0NK C14 H16 SING N N 39 0NK C14 H17 SING N N 40 0NK C15 H18 SING N N 41 0NK C15 H19 SING N N 42 0NK C15 H20 SING N N 43 0NK C16 H21 SING N N 44 0NK C16 H22 SING N N 45 0NK C16 H23 SING N N 46 # 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 0NK SMILES ACDLabs 12.01 "n2c1c(cc(OC)c(OC)c1OC)c(nc2)NC(CC)CC" 0NK InChI InChI 1.03 "InChI=1S/C16H23N3O3/c1-6-10(7-2)19-16-11-8-12(20-3)14(21-4)15(22-5)13(11)17-9-18-16/h8-10H,6-7H2,1-5H3,(H,17,18,19)" 0NK InChIKey InChI 1.03 TVJPHOZGPOLRKC-UHFFFAOYSA-N 0NK SMILES_CANONICAL CACTVS 3.370 "CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12" 0NK SMILES CACTVS 3.370 "CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12" 0NK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(CC)Nc1c2cc(c(c(c2ncn1)OC)OC)OC" 0NK SMILES "OpenEye OEToolkits" 1.7.6 "CCC(CC)Nc1c2cc(c(c(c2ncn1)OC)OC)OC" # 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 0NK "SYSTEMATIC NAME" ACDLabs 12.01 "6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine" 0NK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6,7,8-trimethoxy-N-pentan-3-yl-quinazolin-4-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 0NK "Create component" 2012-08-16 RCSB 0NK "Initial release" 2014-07-16 RCSB #