data_7JL # _chem_comp.id 7JL _chem_comp.name "6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 Br N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 6-bromo-8-hydroxy-3H-quinazolin-4-one _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 241.041 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JL _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 5P9U _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 7JL C4 C1 C 0 1 Y N N 35.356 -8.058 -6.125 0.603 -1.820 0.018 C4 7JL 1 7JL C7 C2 C 0 1 Y N N 36.456 -5.979 -6.565 1.195 0.535 0.001 C7 7JL 2 7JL C8 C3 C 0 1 Y N N 35.303 -6.813 -6.753 1.587 -0.822 0.011 C8 7JL 3 7JL C10 C4 C 0 1 N N N 34.225 -5.182 -8.080 3.820 -0.201 0.009 C10 7JL 4 7JL C1 C5 C 0 1 Y N N 37.500 -6.438 -5.806 -0.157 0.872 -0.003 C1 7JL 5 7JL C2 C6 C 0 1 Y N N 37.466 -7.703 -5.201 -1.108 -0.126 0.004 C2 7JL 6 7JL C3 C7 C 0 1 Y N N 36.349 -8.541 -5.310 -0.731 -1.463 0.014 C3 7JL 7 7JL BR5 BR1 BR 0 0 N N N 38.830 -8.349 -4.116 -2.944 0.329 -0.000 BR5 7JL 8 7JL O6 O1 O 0 1 N N N 34.193 -8.787 -6.354 0.960 -3.131 0.023 O6 7JL 9 7JL N9 N1 N 0 1 N N N 34.227 -6.351 -7.511 2.909 -1.125 0.015 N9 7JL 10 7JL N11 N2 N 0 1 N N N 35.335 -4.275 -7.914 3.535 1.129 -0.002 N11 7JL 11 7JL C12 C8 C 0 1 N N N 36.417 -4.693 -7.194 2.251 1.558 -0.006 C12 7JL 12 7JL O13 O2 O 0 1 N N N 37.332 -3.829 -7.035 1.981 2.745 -0.015 O13 7JL 13 7JL H1 H1 H 0 1 N N N 33.381 -4.886 -8.685 4.857 -0.502 0.012 H1 7JL 14 7JL H2 H2 H 0 1 N N N 38.369 -5.811 -5.670 -0.458 1.909 -0.011 H2 7JL 15 7JL H3 H3 H 0 1 N N N 36.275 -9.488 -4.796 -1.490 -2.231 0.020 H3 7JL 16 7JL H4 H4 H 0 1 N N N 34.255 -9.628 -5.917 1.065 -3.513 -0.859 H4 7JL 17 7JL H5 H5 H 0 1 N N N 35.312 -3.360 -8.318 4.258 1.775 -0.006 H5 7JL 18 # # 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 7JL C10 N11 SING N N 1 7JL C10 N9 DOUB N N 2 7JL N11 C12 SING N N 3 7JL N9 C8 SING N N 4 7JL C12 O13 DOUB N N 5 7JL C12 C7 SING N N 6 7JL C8 C7 DOUB Y N 7 7JL C8 C4 SING Y N 8 7JL C7 C1 SING Y N 9 7JL O6 C4 SING N N 10 7JL C4 C3 DOUB Y N 11 7JL C1 C2 DOUB Y N 12 7JL C3 C2 SING Y N 13 7JL C2 BR5 SING N N 14 7JL C10 H1 SING N N 15 7JL C1 H2 SING N N 16 7JL C3 H3 SING N N 17 7JL O6 H4 SING N N 18 7JL N11 H5 SING N N 19 # # 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 7JL InChI InChI 1.03 "InChI=1S/C8H5BrN2O2/c9-4-1-5-7(6(12)2-4)10-3-11-8(5)13/h1-3,12H,(H,10,11,13)" 7JL InChIKey InChI 1.03 AUPAGWVOMYPVRN-UHFFFAOYSA-N 7JL SMILES_CANONICAL CACTVS 3.385 "Oc1cc(Br)cc2C(=O)NC=Nc12" 7JL SMILES CACTVS 3.385 "Oc1cc(Br)cc2C(=O)NC=Nc12" 7JL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(c2c1C(=O)NC=N2)O)Br" 7JL SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(c2c1C(=O)NC=N2)O)Br" # _pdbx_chem_comp_identifier.comp_id 7JL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-bromanyl-8-oxidanyl-3~{H}-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 7JL "Create component" 2016-11-02 RCSB 7JL "Initial release" 2017-11-22 RCSB 7JL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7JL _pdbx_chem_comp_synonyms.name 6-bromo-8-hydroxy-3H-quinazolin-4-one _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##