data_L8J # _chem_comp.id L8J _chem_comp.name "[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 Br2 N O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-12 _chem_comp.pdbx_modified_date 2019-09-20 _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 396.957 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L8J _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 6NY7 _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 L8J C02 C1 C 0 1 Y N N 10.948 16.005 8.461 2.839 0.220 -0.002 C02 L8J 1 L8J C03 C2 C 0 1 Y N N 10.446 14.767 8.744 2.048 -0.922 0.004 C03 L8J 2 L8J C04 C3 C 0 1 Y N N 11.033 13.696 8.137 0.685 -0.823 -0.005 C04 L8J 3 L8J C06 C4 C 0 1 Y N N 12.011 16.158 7.595 2.265 1.474 -0.010 C06 L8J 4 L8J C07 C5 C 0 1 Y N N 12.602 15.036 6.983 0.880 1.599 -0.013 C07 L8J 5 L8J C08 C6 C 0 1 Y N N 12.140 13.747 7.224 0.081 0.440 -0.018 C08 L8J 6 L8J C09 C7 C 0 1 N N N 12.812 12.684 6.542 -1.375 0.582 -0.021 C09 L8J 7 L8J C10 C8 C 0 1 N N N 12.547 11.181 6.623 -2.268 -0.632 -0.027 C10 L8J 8 L8J C15 C9 C 0 1 N N N 13.868 13.040 5.712 -1.905 1.831 -0.018 C15 L8J 9 L8J C16 C10 C 0 1 N N N 14.260 14.352 5.533 -1.060 2.961 -0.013 C16 L8J 10 L8J N18 N1 N 0 1 N N N 13.629 15.313 6.164 0.279 2.840 -0.026 N18 L8J 11 L8J O12 O1 O 0 1 N N N 11.778 8.976 5.244 -4.964 -1.396 -0.168 O12 L8J 12 L8J O13 O2 O 0 1 N N N 10.033 10.714 5.495 -4.344 0.661 1.348 O13 L8J 13 L8J O14 O3 O 0 1 N N N 11.939 11.075 3.948 -4.250 0.808 -1.170 O14 L8J 14 L8J O17 O4 O 0 1 N N N 15.165 14.601 4.812 -1.556 4.074 -0.011 O17 L8J 15 L8J P11 P1 P 0 1 N N N 11.509 10.465 5.263 -4.013 -0.105 -0.029 P11 L8J 16 L8J BR01 BR1 BR 0 0 N N N 10.106 17.491 9.337 4.723 0.054 0.010 BR01 L8J 17 L8J BR05 BR2 BR 0 0 N N N 10.346 11.928 8.512 -0.380 -2.385 0.001 BR05 L8J 18 L8J H1 H1 H 0 1 N N N 9.616 14.641 9.423 2.515 -1.896 0.014 H1 L8J 19 L8J H2 H2 H 0 1 N N N 12.393 17.146 7.385 2.888 2.356 -0.013 H2 L8J 20 L8J H3 H3 H 0 1 N N N 12.038 10.980 7.577 -2.067 -1.227 -0.918 H3 L8J 21 L8J H4 H4 H 0 1 N N N 13.519 10.667 6.611 -2.071 -1.232 0.862 H4 L8J 22 L8J H5 H5 H 0 1 N N N 14.402 12.262 5.187 -2.977 1.961 -0.020 H5 L8J 23 L8J H6 H6 H 0 1 N N N 13.916 16.262 6.034 0.831 3.638 -0.022 H6 L8J 24 L8J H7 H7 H 0 1 N N N 12.161 8.734 4.409 -5.909 -1.190 -0.176 H7 L8J 25 L8J H8 H8 H 0 1 N N N 9.676 11.205 4.764 -4.210 0.122 2.139 H8 L8J 26 # # 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 L8J O14 P11 DOUB N N 1 L8J O17 C16 DOUB N N 2 L8J O12 P11 SING N N 3 L8J P11 O13 SING N N 4 L8J P11 C10 SING N N 5 L8J C16 C15 SING N N 6 L8J C16 N18 SING N N 7 L8J C15 C09 DOUB N N 8 L8J N18 C07 SING N N 9 L8J C09 C10 SING N N 10 L8J C09 C08 SING N N 11 L8J C07 C08 DOUB Y N 12 L8J C07 C06 SING Y N 13 L8J C08 C04 SING Y N 14 L8J C06 C02 DOUB Y N 15 L8J C04 BR05 SING N N 16 L8J C04 C03 DOUB Y N 17 L8J C02 C03 SING Y N 18 L8J C02 BR01 SING N N 19 L8J C03 H1 SING N N 20 L8J C06 H2 SING N N 21 L8J C10 H3 SING N N 22 L8J C10 H4 SING N N 23 L8J C15 H5 SING N N 24 L8J N18 H6 SING N N 25 L8J O12 H7 SING N N 26 L8J O13 H8 SING N N 27 # # 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 L8J SMILES ACDLabs 12.01 "c1(cc(Br)c2c(c1)NC(C=C2CP(O)(O)=O)=O)Br" L8J InChI InChI 1.03 "InChI=1S/C10H8Br2NO4P/c11-6-2-7(12)10-5(4-18(15,16)17)1-9(14)13-8(10)3-6/h1-3H,4H2,(H,13,14)(H2,15,16,17)" L8J InChIKey InChI 1.03 YMPWKSWKTYLHON-UHFFFAOYSA-N L8J SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)CC1=CC(=O)Nc2cc(Br)cc(Br)c12" L8J SMILES CACTVS 3.385 "O[P](O)(=O)CC1=CC(=O)Nc2cc(Br)cc(Br)c12" L8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c2c1NC(=O)C=C2CP(=O)(O)O)Br)Br" L8J SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cc(c2c1NC(=O)C=C2CP(=O)(O)O)Br)Br" # # 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 L8J "SYSTEMATIC NAME" ACDLabs 12.01 "[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid" L8J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[5,7-bis(bromanyl)-2-oxidanylidene-1~{H}-quinolin-4-yl]methylphosphonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L8J "Create component" 2019-02-12 RCSB L8J "Initial release" 2019-09-25 RCSB ##