data_31F # _chem_comp.id 31F _chem_comp.name "4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-24 _chem_comp.pdbx_modified_date 2014-09-05 _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 301.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 31F _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 4BUT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 31F OAB OAB O 0 1 N N N -54.156 -41.407 23.750 -5.073 1.431 -0.632 OAB 31F 1 31F OAD OAD O 0 1 N N N -54.490 -43.732 23.834 -5.234 -1.063 -0.623 OAD 31F 2 31F CAE CAE C 0 1 Y N N -54.168 -42.655 21.561 -2.999 0.047 -0.066 CAE 31F 3 31F CAF CAF C 0 1 Y N N -55.322 -43.266 21.071 -2.234 1.200 -0.059 CAF 31F 4 31F CAG CAG C 0 1 Y N N -55.625 -43.283 19.700 -0.857 1.118 -0.043 CAG 31F 5 31F CAJ CAJ C 0 1 Y N N -53.329 -42.010 20.669 -2.389 -1.195 -0.056 CAJ 31F 6 31F CAI CAI C 0 1 Y N N -53.603 -42.016 19.302 -1.013 -1.291 -0.039 CAI 31F 7 31F CAH CAH C 0 1 Y N N -54.790 -42.614 18.812 -0.236 -0.132 -0.032 CAH 31F 8 31F CAK CAK C 0 1 N N N -55.054 -42.640 17.357 1.239 -0.227 -0.015 CAK 31F 9 31F CAT CAT C 0 1 Y N N -56.233 -43.705 15.608 3.283 0.869 0.002 CAT 31F 10 31F CAS CAS C 0 1 Y N N -57.172 -44.643 15.167 4.025 2.054 0.003 CAS 31F 11 31F CAR CAR C 0 1 Y N N -57.422 -44.782 13.805 5.390 2.001 0.019 CAR 31F 12 31F CAQ CAQ C 0 1 Y N N -56.757 -44.006 12.837 6.058 0.784 0.034 CAQ 31F 13 31F CAP CAP C 0 1 Y N N -55.802 -43.058 13.250 5.355 -0.401 0.034 CAP 31F 14 31F CAO CAO C 0 1 Y N N -55.534 -42.895 14.627 3.962 -0.371 0.018 CAO 31F 15 31F CAM CAM C 0 1 N N N -54.576 -41.886 15.168 3.159 -1.602 0.011 CAM 31F 16 31F N10 N10 N 0 1 N N N -52.264 -42.948 23.379 -5.259 0.199 1.497 N10 31F 17 31F N1 N1 N 0 1 N N N -54.358 -41.851 16.496 1.812 -1.469 -0.005 N1 31F 18 31F OAN OAN O 0 1 N N N -53.959 -41.128 14.389 3.685 -2.700 0.024 OAN 31F 19 31F N N N 0 1 N N N -55.950 -43.552 16.920 1.936 0.880 -0.014 N 31F 20 31F S S S 0 1 N N N -53.819 -42.653 23.151 -4.757 0.161 -0.080 S 31F 21 31F HAJ HAJ H 0 1 N N N -52.453 -41.496 21.036 -2.992 -2.091 -0.062 HAJ 31F 22 31F HAF HAF H 0 1 N N N -56.001 -43.739 21.765 -2.717 2.166 -0.067 HAF 31F 23 31F HAI HAI H 0 1 N N N -52.906 -41.562 18.613 -0.538 -2.261 -0.030 HAI 31F 24 31F HAG HAG H 0 1 N N N -56.496 -43.810 19.340 -0.262 2.019 -0.038 HAG 31F 25 31F H1 H1 H 0 1 N N N -53.665 -41.228 16.859 1.250 -2.260 -0.010 H1 31F 26 31F HAS HAS H 0 1 N N N -57.701 -45.257 15.881 3.520 3.009 -0.010 HAS 31F 27 31F HAR HAR H 0 1 N N N -58.151 -45.510 13.480 5.958 2.920 0.020 HAR 31F 28 31F HAQ HAQ H 0 1 N N N -56.977 -44.137 11.788 7.138 0.766 0.047 HAQ 31F 29 31F HAP HAP H 0 1 N N N -55.278 -42.460 12.519 5.879 -1.346 0.045 HAP 31F 30 31F H101 H101 H 0 0 N N N -52.025 -43.823 22.959 -6.204 0.261 1.704 H101 31F 31 31F H102 H102 H 0 0 N N N -51.722 -42.219 22.961 -4.607 0.159 2.215 H102 31F 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 31F OAB S DOUB N N 1 31F OAD S DOUB N N 2 31F CAE CAJ DOUB Y N 3 31F CAE CAF SING Y N 4 31F CAE S SING N N 5 31F CAJ CAI SING Y N 6 31F CAI CAH DOUB Y N 7 31F CAF CAG DOUB Y N 8 31F CAG CAH SING Y N 9 31F CAH CAK SING N N 10 31F CAK N1 SING N N 11 31F CAK N DOUB N N 12 31F CAT CAS SING Y N 13 31F CAT CAO DOUB Y N 14 31F CAT N SING N N 15 31F CAS CAR DOUB Y N 16 31F CAR CAQ SING Y N 17 31F CAQ CAP DOUB Y N 18 31F CAP CAO SING Y N 19 31F CAO CAM SING N N 20 31F CAM N1 SING N N 21 31F CAM OAN DOUB N N 22 31F N10 S SING N N 23 31F CAJ HAJ SING N N 24 31F CAF HAF SING N N 25 31F CAI HAI SING N N 26 31F CAG HAG SING N N 27 31F N1 H1 SING N N 28 31F CAS HAS SING N N 29 31F CAR HAR SING N N 30 31F CAQ HAQ SING N N 31 31F CAP HAP SING N N 32 31F N10 H101 SING N N 33 31F N10 H102 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 31F SMILES ACDLabs 12.01 "O=S(=O)(N)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3" 31F InChI InChI 1.03 "InChI=1S/C14H11N3O3S/c15-21(19,20)10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H2,15,19,20)(H,16,17,18)" 31F InChIKey InChI 1.03 OMUIDCNIRWVPSK-UHFFFAOYSA-N 31F SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" 31F SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" 31F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)S(=O)(=O)N" 31F SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)S(=O)(=O)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 31F "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzenesulfonamide" 31F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 31F "Create component" 2013-06-24 EBI 31F "Initial release" 2013-10-30 RCSB 31F "Modify descriptor" 2014-09-05 RCSB #