data_QSN # _chem_comp.id QSN _chem_comp.name "N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N6 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-29 _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 366.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QSN _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 3R7X _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 QSN N1 N1 N 1 1 N N N 31.131 -0.990 -13.480 3.855 -1.697 0.261 N1 QSN 1 QSN O2 O2 O 0 1 N N N 30.306 -1.879 -13.559 4.830 -1.227 -0.299 O2 QSN 2 QSN O3 O3 O -1 1 N N N 32.109 -1.097 -12.470 3.982 -2.654 1.003 O3 QSN 3 QSN C4 C4 C 0 1 Y N N 31.105 0.063 -14.342 2.518 -1.100 0.045 C4 QSN 4 QSN C5 C5 C 0 1 Y N N 31.914 1.216 -14.172 2.391 0.280 -0.083 C5 QSN 5 QSN C6 C6 C 0 1 Y N N 31.836 2.255 -15.098 1.146 0.851 -0.286 C6 QSN 6 QSN C8 C8 C 0 1 Y N N 30.970 2.168 -16.184 0.022 0.033 -0.361 C8 QSN 7 QSN C9 C9 C 0 1 Y N N 30.168 1.030 -16.376 0.155 -1.361 -0.232 C9 QSN 8 QSN C10 C10 C 0 1 Y N N 30.234 -0.022 -15.452 1.409 -1.917 -0.034 C10 QSN 9 QSN N12 N12 N 0 1 N N N 29.313 0.971 -17.501 -0.985 -2.150 -0.311 N12 QSN 10 QSN C14 C14 C 0 1 N N N 29.256 1.993 -18.393 -2.192 -1.592 -0.507 C14 QSN 11 QSN N15 N15 N 0 1 N N N 30.029 3.111 -18.229 -2.369 -0.268 -0.637 N15 QSN 12 QSN C16 C16 C 0 1 N N N 30.876 3.282 -17.190 -1.327 0.588 -0.575 C16 QSN 13 QSN O17 O17 O 0 1 N N N 31.586 4.283 -17.046 -1.496 1.787 -0.693 O17 QSN 14 QSN N18 N18 N 0 1 N N N 29.933 4.202 -19.175 -3.661 0.236 -0.840 N18 QSN 15 QSN S20 S20 S 0 1 N N N 28.798 5.356 -18.877 -4.602 0.648 0.458 S20 QSN 16 QSN O21 O21 O 0 1 N N N 28.657 6.218 -20.030 -5.778 1.196 -0.123 O21 QSN 17 QSN O22 O22 O 0 1 N N N 27.631 4.629 -18.428 -4.656 -0.535 1.242 O22 QSN 18 QSN C23 C23 C 0 1 N N N 29.385 6.348 -17.477 -3.655 1.937 1.313 C23 QSN 19 QSN O27 O27 O 0 1 N N N 28.498 1.886 -19.353 -3.165 -2.318 -0.571 O27 QSN 20 QSN N28 N28 N 0 1 Y N N 32.786 1.434 -13.150 3.530 1.097 -0.006 N28 QSN 21 QSN C29 C29 C 0 1 Y N N 32.488 2.031 -12.036 4.419 1.148 1.020 C29 QSN 22 QSN N31 N31 N 0 1 Y N N 33.505 2.091 -11.314 5.341 2.024 0.728 N31 QSN 23 QSN C32 C32 C 0 1 Y N N 34.633 1.498 -11.986 5.082 2.557 -0.476 C32 QSN 24 QSN C34 C34 C 0 1 Y N N 34.063 1.114 -13.151 3.959 1.988 -0.954 C34 QSN 25 QSN H6 H6 H 0 1 N N N 32.452 3.133 -14.972 1.047 1.922 -0.384 H6 QSN 26 QSN H10 H10 H 0 1 N N N 29.618 -0.899 -15.588 1.518 -2.987 0.062 H10 QSN 27 QSN HN12 HN12 H 0 0 N N N 28.741 0.163 -17.642 -0.910 -3.113 -0.224 HN12 QSN 28 QSN HN18 HN18 H 0 0 N N N 30.821 4.661 -19.183 -4.003 0.343 -1.742 HN18 QSN 29 QSN H23 H23 H 0 1 N N N 28.649 7.133 -17.249 -3.498 2.780 0.640 H23 QSN 30 QSN H23A H23A H 0 0 N N N 29.515 5.700 -16.598 -4.207 2.272 2.191 H23A QSN 31 QSN H23B H23B H 0 0 N N N 30.348 6.813 -17.735 -2.690 1.534 1.622 H23B QSN 32 QSN H29 H29 H 0 1 N N N 31.513 2.415 -11.775 4.370 0.563 1.926 H29 QSN 33 QSN H32 H32 H 0 1 N N N 35.654 1.390 -11.651 5.674 3.309 -0.976 H32 QSN 34 QSN H34 H34 H 0 1 N N N 34.578 0.619 -13.961 3.486 2.197 -1.903 H34 QSN 35 # 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 QSN N1 O2 DOUB N N 1 QSN N1 O3 SING N N 2 QSN N1 C4 SING N N 3 QSN C4 C5 DOUB Y N 4 QSN C4 C10 SING Y N 5 QSN C5 C6 SING Y N 6 QSN C5 N28 SING Y N 7 QSN C6 C8 DOUB Y N 8 QSN C6 H6 SING N N 9 QSN C8 C9 SING Y N 10 QSN C8 C16 SING N N 11 QSN C9 C10 DOUB Y N 12 QSN C9 N12 SING N N 13 QSN C10 H10 SING N N 14 QSN N12 C14 SING N N 15 QSN N12 HN12 SING N N 16 QSN C14 N15 SING N N 17 QSN C14 O27 DOUB N N 18 QSN N15 C16 SING N N 19 QSN N15 N18 SING N N 20 QSN C16 O17 DOUB N N 21 QSN N18 S20 SING N N 22 QSN N18 HN18 SING N N 23 QSN S20 O21 DOUB N N 24 QSN S20 O22 DOUB N N 25 QSN S20 C23 SING N N 26 QSN C23 H23 SING N N 27 QSN C23 H23A SING N N 28 QSN C23 H23B SING N N 29 QSN N28 C29 SING Y N 30 QSN N28 C34 SING Y N 31 QSN C29 N31 DOUB Y N 32 QSN C29 H29 SING N N 33 QSN N31 C32 SING Y N 34 QSN C32 C34 DOUB Y N 35 QSN C32 H32 SING N N 36 QSN C34 H34 SING N N 37 # 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 QSN SMILES ACDLabs 12.01 "[O-][N+](=O)c2c(n1ccnc1)cc3C(=O)N(C(=O)Nc3c2)NS(=O)(=O)C" QSN SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3ccnc3)[N+]([O-])=O" QSN SMILES CACTVS 3.370 "C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3ccnc3)[N+]([O-])=O" QSN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)NN1C(=O)c2cc(c(cc2NC1=O)[N+](=O)[O-])n3ccnc3" QSN SMILES "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)NN1C(=O)c2cc(c(cc2NC1=O)[N+](=O)[O-])n3ccnc3" QSN InChI InChI 1.03 "InChI=1S/C12H10N6O6S/c1-25(23,24)15-17-11(19)7-4-9(16-3-2-13-6-16)10(18(21)22)5-8(7)14-12(17)20/h2-6,15H,1H3,(H,14,20)" QSN InChIKey InChI 1.03 CSIKZRHFFDICGQ-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 QSN "SYSTEMATIC NAME" ACDLabs 12.01 "N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide" QSN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(6-imidazol-1-yl-7-nitro-2,4-dioxo-1H-quinazolin-3-yl)methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QSN "Create component" 2011-03-29 RCSB QSN "Modify aromatic_flag" 2011-06-04 RCSB QSN "Modify descriptor" 2011-06-04 RCSB #