data_SAQ # _chem_comp.id SAQ _chem_comp.name "2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-04 _chem_comp.pdbx_modified_date 2021-03-13 _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 297.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SAQ _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 3GEV _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 SAQ N1 N1 N 0 1 N N N 17.506 17.159 23.799 6.049 -0.415 0.061 N1 SAQ 1 SAQ N3 N3 N 0 1 N N N 15.993 16.750 22.037 4.880 1.612 0.071 N3 SAQ 2 SAQ C4 C4 C 0 1 Y N N 16.980 17.053 21.087 3.674 0.987 0.028 C4 SAQ 3 SAQ C5 C5 C 0 1 Y N N 18.257 17.438 21.499 3.637 -0.429 -0.002 C5 SAQ 4 SAQ C6 C6 C 0 1 N N N 18.557 17.440 22.945 4.916 -1.152 0.017 C6 SAQ 5 SAQ C7 C7 C 0 1 Y N N 19.282 17.732 20.572 2.418 -1.102 -0.045 C7 SAQ 6 SAQ C8 C8 C 0 1 Y N N 18.895 17.678 19.227 1.243 -0.380 -0.060 C8 SAQ 7 SAQ C10 C10 C 0 1 Y N N 16.625 16.976 19.722 2.487 1.708 0.012 C10 SAQ 8 SAQ N12 N12 N 0 1 Y N N 19.597 17.869 18.065 -0.098 -0.738 -0.102 N12 SAQ 9 SAQ C13 C13 C 0 1 Y N N 18.733 17.732 17.010 -0.825 0.417 -0.097 C13 SAQ 10 SAQ C2 C2 C 0 1 N N N 16.242 16.904 23.364 5.992 0.944 0.086 C2 SAQ 11 SAQ C9 C9 C 0 1 Y N N 17.629 17.297 18.788 1.269 1.031 -0.032 C9 SAQ 12 SAQ N14 N14 N 0 1 Y N N 17.542 17.377 17.423 -0.021 1.453 -0.056 N14 SAQ 13 SAQ N15 N15 N 0 1 N N N 19.249 17.923 15.761 -2.199 0.486 -0.131 N15 SAQ 14 SAQ O16 O16 O 0 1 N N N 19.616 17.812 23.445 4.954 -2.369 -0.006 O16 SAQ 15 SAQ C25 C25 C 0 1 N N N 18.482 17.835 14.542 -2.993 -0.745 -0.176 C25 SAQ 16 SAQ C11 C11 C 0 1 Y N N 18.083 19.323 14.542 -4.459 -0.396 -0.207 C11 SAQ 17 SAQ S1 S1 S 0 1 Y N N 16.750 18.552 14.542 -5.482 -0.190 1.209 S1 SAQ 18 SAQ C12 C12 C 0 1 Y N N 15.416 19.323 14.542 -6.870 0.167 0.190 C12 SAQ 19 SAQ C131 C131 C 0 0 Y N N 15.416 20.862 14.542 -6.509 0.114 -1.093 C131 SAQ 20 SAQ C14 C14 C 0 1 Y N N 18.083 20.862 14.542 -5.177 -0.192 -1.312 C14 SAQ 21 SAQ HN1 HN1 H 0 1 N N N 17.683 17.142 24.783 6.911 -0.860 0.078 HN1 SAQ 22 SAQ H7 H7 H 0 1 N N N 20.288 17.980 20.877 2.393 -2.182 -0.068 H7 SAQ 23 SAQ H10 H10 H 0 1 N N N 15.633 16.685 19.410 2.507 2.788 0.034 H10 SAQ 24 SAQ HN12 HN12 H 0 0 N N N 20.574 18.074 17.999 -0.452 -1.640 -0.128 HN12 SAQ 25 SAQ H2 H2 H 0 1 N N N 15.434 16.824 24.076 6.920 1.495 0.120 H2 SAQ 26 SAQ HN15 HN15 H 0 0 N N N 19.605 18.857 15.772 -2.642 1.349 -0.125 HN15 SAQ 27 SAQ H25 H25 H 0 1 N N N 19.053 17.511 13.660 -2.735 -1.311 -1.071 H25 SAQ 28 SAQ H25A H25A H 0 0 N N N 17.675 17.089 14.498 -2.781 -1.347 0.708 H25A SAQ 29 SAQ H9 H9 H 0 1 N N N 14.481 18.783 14.542 -7.864 0.393 0.549 H9 SAQ 30 SAQ H101 H101 H 0 0 N N N 14.652 21.626 14.542 -7.203 0.300 -1.899 H101 SAQ 31 SAQ H11 H11 H 0 1 N N N 18.847 21.626 14.542 -4.754 -0.266 -2.302 H11 SAQ 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 SAQ N1 C6 SING N N 1 SAQ N1 C2 SING N N 2 SAQ N3 C4 SING N N 3 SAQ N3 C2 DOUB N N 4 SAQ C4 C5 DOUB Y N 5 SAQ C4 C10 SING Y N 6 SAQ C5 C6 SING N N 7 SAQ C5 C7 SING Y N 8 SAQ C6 O16 DOUB N N 9 SAQ C7 C8 DOUB Y N 10 SAQ C8 N12 SING Y N 11 SAQ C8 C9 SING Y N 12 SAQ C10 C9 DOUB Y N 13 SAQ N12 C13 SING Y N 14 SAQ C13 N14 DOUB Y N 15 SAQ C13 N15 SING N N 16 SAQ C9 N14 SING Y N 17 SAQ N15 C25 SING N N 18 SAQ C25 C11 SING N N 19 SAQ C14 C11 DOUB Y N 20 SAQ S1 C11 SING Y N 21 SAQ S1 C12 SING Y N 22 SAQ C12 C131 DOUB Y N 23 SAQ C131 C14 SING Y N 24 SAQ N1 HN1 SING N N 25 SAQ C7 H7 SING N N 26 SAQ C10 H10 SING N N 27 SAQ N12 HN12 SING N N 28 SAQ C2 H2 SING N N 29 SAQ N15 HN15 SING N N 30 SAQ C25 H25 SING N N 31 SAQ C25 H25A SING N N 32 SAQ C12 H9 SING N N 33 SAQ C131 H101 SING N N 34 SAQ C14 H11 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 SAQ SMILES ACDLabs 10.04 "O=C1c2cc3nc(nc3cc2N=CN1)NCc4sccc4" SAQ SMILES_CANONICAL CACTVS 3.341 "O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12" SAQ SMILES CACTVS 3.341 "O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12" SAQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O" SAQ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O" SAQ InChI InChI 1.03 "InChI=1S/C14H11N5OS/c20-13-9-4-11-12(5-10(9)16-7-17-13)19-14(18-11)15-6-8-2-1-3-21-8/h1-5,7H,6H2,(H2,15,18,19)(H,16,17,20)" SAQ InChIKey InChI 1.03 FVWYYSMTACIDCC-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 SAQ "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" SAQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(thiophen-2-ylmethylamino)-1,7-dihydropyrimido[6,5-f]benzimidazol-8-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 SAQ "Create component" 2009-03-04 PDBJ SAQ "Modify aromatic_flag" 2011-06-04 RCSB SAQ "Modify descriptor" 2011-06-04 RCSB SAQ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SAQ _pdbx_chem_comp_synonyms.name "2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##