data_AIQ # _chem_comp.id AIQ _chem_comp.name "2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N6 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 288.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AIQ _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 1K4G _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 AIQ C1 C1 C 0 1 Y N N 17.303 17.287 18.586 -2.202 -0.365 -0.766 C1 AIQ 1 AIQ C2 C2 C 0 1 Y N N 16.256 17.076 19.509 -0.898 -0.427 -0.367 C2 AIQ 2 AIQ C9 C9 C 0 1 N N N 14.819 16.667 19.099 -0.564 -0.691 1.078 C9 AIQ 3 AIQ C3 C3 C 0 1 Y N N 16.532 17.243 20.884 0.125 -0.245 -1.300 C3 AIQ 4 AIQ N3 N3 N 0 1 Y N N 15.560 17.061 21.820 1.430 -0.301 -0.939 N3 AIQ 5 AIQ C8 C8 C 0 1 Y N N 15.744 17.195 23.086 2.390 -0.132 -1.812 C8 AIQ 6 AIQ N2 N2 N 0 1 N N N 14.742 16.999 23.905 3.691 -0.201 -1.376 N2 AIQ 7 AIQ N1 N1 N 0 1 Y N N 16.930 17.532 23.592 2.160 0.115 -3.134 N1 AIQ 8 AIQ C7 C7 C 0 1 Y N N 17.984 17.752 22.823 0.895 0.188 -3.610 C7 AIQ 9 AIQ O1 O1 O 0 1 N N N 19.079 18.062 23.277 0.676 0.405 -4.787 O1 AIQ 10 AIQ C4 C4 C 0 1 Y N N 17.825 17.609 21.318 -0.202 0.001 -2.652 C4 AIQ 11 AIQ C5 C5 C 0 1 Y N N 18.860 17.814 20.386 -1.539 0.062 -3.045 C5 AIQ 12 AIQ C6 C6 C 0 1 Y N N 18.598 17.656 19.009 -2.532 -0.121 -2.099 C6 AIQ 13 AIQ N4 N4 N 0 1 N N N 19.582 17.853 18.099 -3.876 -0.062 -2.483 N4 AIQ 14 AIQ S1 S1 S 0 1 N N N 14.639 14.963 18.420 -0.445 0.881 1.967 S1 AIQ 15 AIQ C10 C10 C 0 1 Y N N 14.547 15.438 16.696 -0.057 0.291 3.581 C10 AIQ 16 AIQ N5 N5 N 0 1 Y N N 15.368 16.340 16.128 0.076 -0.967 3.927 N5 AIQ 17 AIQ N6 N6 N 0 1 Y N N 13.751 15.038 15.804 0.148 1.064 4.683 N6 AIQ 18 AIQ C11 C11 C 0 1 Y N N 15.003 16.436 14.849 0.376 -1.039 5.235 C11 AIQ 19 AIQ C12 C12 C 0 1 Y N N 13.974 15.644 14.532 0.423 0.210 5.727 C12 AIQ 20 AIQ H11 1H1 H 0 1 N N N 17.108 17.163 17.531 -2.989 -0.506 -0.040 H11 AIQ 21 AIQ H91 1H9 H 0 1 N N N 14.528 17.350 18.288 -1.346 -1.303 1.526 H91 AIQ 22 AIQ H92 2H9 H 0 1 N N N 14.188 16.733 19.997 0.388 -1.216 1.140 H92 AIQ 23 AIQ HN21 1HN2 H 0 0 N N N 13.819 16.746 23.615 3.880 -0.372 -0.440 HN21 AIQ 24 AIQ HN22 2HN2 H 0 0 N N N 15.016 17.134 24.857 4.420 -0.083 -2.005 HN22 AIQ 25 AIQ HN11 1HN1 H 0 0 N N N 17.026 17.621 24.583 2.909 0.234 -3.739 HN11 AIQ 26 AIQ H51 1H5 H 0 1 N N N 19.848 18.090 20.723 -1.796 0.251 -4.076 H51 AIQ 27 AIQ HN41 1HN4 H 0 0 N N N 20.057 18.709 18.302 -4.109 0.107 -3.410 HN41 AIQ 28 AIQ HN42 2HN4 H 0 0 N N N 19.184 17.902 17.183 -4.575 -0.190 -1.823 HN42 AIQ 29 AIQ HN61 1HN6 H 0 0 N N N 13.033 14.362 15.972 0.109 2.032 4.724 HN61 AIQ 30 AIQ H111 1H11 H 0 0 N N N 15.490 17.089 14.140 0.547 -1.946 5.796 H111 AIQ 31 AIQ H121 1H12 H 0 0 N N N 13.463 15.504 13.591 0.636 0.491 6.748 H121 AIQ 32 # 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 AIQ C1 C2 DOUB Y N 1 AIQ C1 C6 SING Y N 2 AIQ C1 H11 SING N N 3 AIQ C2 C9 SING N N 4 AIQ C2 C3 SING Y N 5 AIQ C9 S1 SING N N 6 AIQ C9 H91 SING N N 7 AIQ C9 H92 SING N N 8 AIQ C3 N3 SING Y N 9 AIQ C3 C4 DOUB Y N 10 AIQ N3 C8 DOUB Y N 11 AIQ C8 N2 SING N N 12 AIQ C8 N1 SING Y N 13 AIQ N2 HN21 SING N N 14 AIQ N2 HN22 SING N N 15 AIQ N1 C7 SING Y N 16 AIQ N1 HN11 SING N N 17 AIQ C7 O1 DOUB N N 18 AIQ C7 C4 SING Y N 19 AIQ C4 C5 SING Y N 20 AIQ C5 C6 DOUB Y N 21 AIQ C5 H51 SING N N 22 AIQ C6 N4 SING N N 23 AIQ N4 HN41 SING N N 24 AIQ N4 HN42 SING N N 25 AIQ S1 C10 SING N N 26 AIQ C10 N5 DOUB Y N 27 AIQ C10 N6 SING Y N 28 AIQ N5 C11 SING Y N 29 AIQ N6 C12 SING Y N 30 AIQ N6 HN61 SING N N 31 AIQ C11 C12 DOUB Y N 32 AIQ C11 H111 SING N N 33 AIQ C12 H121 SING N N 34 # 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 AIQ SMILES ACDLabs 10.04 "O=C1c2c(N=C(N)N1)c(cc(N)c2)CSc3nccn3" AIQ SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2c(CSc3[nH]ccn3)cc(N)cc2C(=O)N1" AIQ SMILES CACTVS 3.341 "NC1=Nc2c(CSc3[nH]ccn3)cc(N)cc2C(=O)N1" AIQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cnc([nH]1)SCc2cc(cc3c2N=C(NC3=O)N)N" AIQ SMILES "OpenEye OEToolkits" 1.5.0 "c1cnc([nH]1)SCc2cc(cc3c2N=C(NC3=O)N)N" AIQ InChI InChI 1.03 "InChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)" AIQ InChIKey InChI 1.03 CEWKWXPCQGWWBM-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 AIQ "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]quinazolin-4(3H)-one" AIQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,6-diamino-8-(1H-imidazol-2-ylsulfanylmethyl)-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 AIQ "Create component" 2001-10-16 RCSB AIQ "Modify descriptor" 2011-06-04 RCSB #