data_APQ # _chem_comp.id APQ _chem_comp.name 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-10-16 _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 264.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code APQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1K4H _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 APQ C10 C10 C 0 1 N N N 12.929 14.635 18.024 -0.046 -0.304 4.023 C10 APQ 1 APQ C11 C11 C 0 1 N N N 12.348 15.997 17.559 -0.241 0.773 5.091 C11 APQ 2 APQ C12 C12 C 0 1 N N N 11.797 15.836 16.111 -0.590 0.112 6.426 C12 APQ 3 APQ S1 S1 S 0 1 N N N 14.691 14.846 18.400 0.367 0.479 2.441 S1 APQ 4 APQ C9 C9 C 0 1 N N N 14.926 16.526 19.151 0.536 -0.992 1.394 C9 APQ 5 APQ C2 C2 C 0 1 Y N N 16.350 16.936 19.625 0.889 -0.572 -0.009 C2 APQ 6 APQ C3 C3 C 0 1 Y N N 16.566 17.127 21.014 -0.122 -0.321 -0.939 C3 APQ 7 APQ N3 N3 N 0 1 Y N N 15.546 16.932 21.928 -1.432 -0.432 -0.608 N3 APQ 8 APQ C8 C8 C 0 1 Y N N 15.681 17.089 23.201 -2.380 -0.191 -1.477 C8 APQ 9 APQ N1 N1 N 0 1 Y N N 16.854 17.455 23.744 -2.133 0.190 -2.764 N1 APQ 10 APQ C7 C7 C 0 1 Y N N 17.944 17.679 23.004 -0.862 0.340 -3.204 C7 APQ 11 APQ O1 O1 O 0 1 N N N 19.024 18.018 23.501 -0.627 0.680 -4.349 O1 APQ 12 APQ C4 C4 C 0 1 Y N N 17.851 17.511 21.491 0.223 0.076 -2.250 C4 APQ 13 APQ C5 C5 C 0 1 Y N N 18.931 17.719 20.589 1.564 0.204 -2.609 C5 APQ 14 APQ C6 C6 C 0 1 Y N N 18.712 17.530 19.198 2.545 -0.056 -1.669 C6 APQ 15 APQ N4 N4 N 0 1 N N N 19.706 17.715 18.295 3.894 0.068 -2.019 N4 APQ 16 APQ C1 C1 C 0 1 Y N N 17.432 17.148 18.745 2.198 -0.443 -0.375 C1 APQ 17 APQ N2 N2 N 0 1 N N N 14.650 16.882 23.981 -3.686 -0.329 -1.075 N2 APQ 18 APQ H101 1H10 H 0 0 N N N 12.805 13.886 17.228 0.762 -0.970 4.322 H101 APQ 19 APQ H102 2H10 H 0 0 N N N 12.397 14.293 18.924 -0.967 -0.877 3.914 H102 APQ 20 APQ H111 1H11 H 0 0 N N N 13.135 16.766 17.577 -1.050 1.439 4.792 H111 APQ 21 APQ H112 2H11 H 0 0 N N N 11.535 16.304 18.234 0.679 1.347 5.200 H112 APQ 22 APQ H121 1H12 H 0 0 N N N 12.185 14.905 15.673 -0.729 0.880 7.187 H121 APQ 23 APQ H122 2H12 H 0 0 N N N 12.119 16.692 15.499 -1.511 -0.461 6.317 H122 APQ 24 APQ H123 3H12 H 0 0 N N N 10.698 15.798 16.138 0.218 -0.553 6.725 H123 APQ 25 APQ H91 1H9 H 0 1 N N N 14.327 16.501 20.073 1.324 -1.632 1.791 H91 APQ 26 APQ H92 2H9 H 0 1 N N N 14.629 17.256 18.384 -0.406 -1.540 1.384 H92 APQ 27 APQ HN11 1HN1 H 0 0 N N N 16.914 17.564 24.736 -2.874 0.356 -3.367 HN11 APQ 28 APQ H51 1H5 H 0 1 N N N 19.902 18.016 20.956 1.834 0.503 -3.611 H51 APQ 29 APQ HN41 1HN4 H 0 0 N N N 20.185 18.569 18.497 4.139 0.337 -2.918 HN41 APQ 30 APQ HN42 2HN4 H 0 0 N N N 19.317 17.761 17.375 4.584 -0.114 -1.362 HN42 APQ 31 APQ H11 1H1 H 0 1 N N N 17.274 17.013 17.685 2.975 -0.643 0.347 H11 APQ 32 APQ HN21 1HN2 H 0 0 N N N 14.667 16.979 24.976 -3.888 -0.600 -0.166 HN21 APQ 33 APQ HN22 2HN2 H 0 0 N N N 13.843 16.614 23.455 -4.407 -0.156 -1.701 HN22 APQ 34 # 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 APQ C10 C11 SING N N 1 APQ C10 S1 SING N N 2 APQ C10 H101 SING N N 3 APQ C10 H102 SING N N 4 APQ C11 C12 SING N N 5 APQ C11 H111 SING N N 6 APQ C11 H112 SING N N 7 APQ C12 H121 SING N N 8 APQ C12 H122 SING N N 9 APQ C12 H123 SING N N 10 APQ S1 C9 SING N N 11 APQ C9 C2 SING N N 12 APQ C9 H91 SING N N 13 APQ C9 H92 SING N N 14 APQ C2 C3 SING Y N 15 APQ C2 C1 DOUB Y N 16 APQ C3 N3 SING Y N 17 APQ C3 C4 DOUB Y N 18 APQ N3 C8 DOUB Y N 19 APQ C8 N1 SING Y N 20 APQ C8 N2 SING N N 21 APQ N1 C7 SING Y N 22 APQ N1 HN11 SING N N 23 APQ C7 O1 DOUB N N 24 APQ C7 C4 SING Y N 25 APQ C4 C5 SING Y N 26 APQ C5 C6 DOUB Y N 27 APQ C5 H51 SING N N 28 APQ C6 N4 SING N N 29 APQ C6 C1 SING Y N 30 APQ N4 HN41 SING N N 31 APQ N4 HN42 SING N N 32 APQ C1 H11 SING N N 33 APQ N2 HN21 SING N N 34 APQ N2 HN22 SING N N 35 # 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 APQ SMILES ACDLabs 10.04 "O=C1c2c(N=C(N1)N)c(cc(N)c2)CSCCC" APQ SMILES_CANONICAL CACTVS 3.341 "CCCSCc1cc(N)cc2C(=O)NC(=Nc12)N" APQ SMILES CACTVS 3.341 "CCCSCc1cc(N)cc2C(=O)NC(=Nc12)N" APQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCSCc1cc(cc2c1N=C(NC2=O)N)N" APQ SMILES "OpenEye OEToolkits" 1.5.0 "CCCSCc1cc(cc2c1N=C(NC2=O)N)N" APQ InChI InChI 1.03 "InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)" APQ InChIKey InChI 1.03 RSKNEWMEOVQZII-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 APQ "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-diamino-8-[(propylsulfanyl)methyl]quinazolin-4(3H)-one" APQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,6-diamino-8-(propylsulfanylmethyl)-3H-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 APQ "Create component" 2001-10-16 RCSB APQ "Modify descriptor" 2011-06-04 RCSB #