data_YKG # _chem_comp.id YKG _chem_comp.name "[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 Br O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-17 _chem_comp.pdbx_modified_date 2019-04-12 _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 333.072 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YKG _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 6D19 _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 YKG C01 C1 C 0 1 N N N 24.289 15.401 5.223 5.274 -0.192 0.024 C01 YKG 1 YKG C02 C2 C 0 1 Y N N 23.200 16.107 6.024 3.770 -0.291 0.013 C02 YKG 2 YKG C03 C3 C 0 1 Y N N 23.332 16.178 7.379 3.006 0.866 0.011 C03 YKG 3 YKG C04 C4 C 0 1 Y N N 22.402 16.792 8.162 1.630 0.792 0.002 C04 YKG 4 YKG C06 C5 C 0 1 Y N N 21.262 17.373 7.564 1.006 -0.460 -0.006 C06 YKG 5 YKG C07 C6 C 0 1 N N N 20.195 18.058 8.246 -0.455 -0.576 -0.016 C07 YKG 6 YKG C08 C7 C 0 1 N N N 20.152 18.281 9.709 -1.329 0.652 -0.018 C08 YKG 7 YKG C13 C8 C 0 1 N N N 19.175 18.573 7.458 -1.000 -1.819 -0.022 C13 YKG 8 YKG C14 C9 C 0 1 N N N 19.187 18.388 6.127 -0.159 -2.953 -0.020 C14 YKG 9 YKG C17 C10 C 0 1 Y N N 21.141 17.281 6.221 1.783 -1.632 -0.004 C17 YKG 10 YKG C18 C11 C 0 1 Y N N 22.109 16.663 5.425 3.168 -1.532 -0.000 C18 YKG 11 YKG O10 O1 O 0 1 N N N 17.654 17.440 10.063 -3.329 -0.753 -1.177 O10 YKG 12 YKG O11 O2 O 0 1 N N N 19.046 17.398 11.912 -3.430 -0.617 1.342 O11 YKG 13 YKG O12 O3 O 0 1 N N N 19.478 15.749 10.334 -4.013 1.457 -0.166 O12 YKG 14 YKG O15 O4 O 0 1 N N N 18.203 18.849 5.321 -0.660 -4.063 -0.025 O15 YKG 15 YKG O16 O5 O 0 1 N N N 20.135 17.766 5.574 1.178 -2.839 -0.012 O16 YKG 16 YKG P09 P1 P 0 1 N N N 18.974 17.171 10.574 -3.082 0.150 -0.030 P09 YKG 17 YKG BR05 BR1 BR 0 0 N N N 22.820 16.704 9.973 0.592 2.373 -0.000 BR05 YKG 18 YKG H1 H1 H 0 1 N N N 25.062 16.128 4.933 5.629 -0.171 1.054 H1 YKG 19 YKG H2 H2 H 0 1 N N N 24.742 14.610 5.839 5.698 -1.055 -0.490 H2 YKG 20 YKG H3 H3 H 0 1 N N N 23.848 14.955 4.319 5.581 0.721 -0.486 H3 YKG 21 YKG H4 H4 H 0 1 N N N 24.199 15.734 7.845 3.492 1.831 0.018 H4 YKG 22 YKG H5 H5 H 0 1 N N N 21.159 18.110 10.119 -1.127 1.244 0.874 H5 YKG 23 YKG H6 H6 H 0 1 N N N 19.852 19.323 9.895 -1.116 1.247 -0.906 H6 YKG 24 YKG H7 H7 H 0 1 N N N 18.368 19.125 7.917 -2.073 -1.941 -0.029 H7 YKG 25 YKG H8 H8 H 0 1 N N N 21.995 16.626 4.352 3.774 -2.426 -0.003 H8 YKG 26 YKG H9 H9 H 0 1 N N N 18.200 17.690 12.230 -3.291 -0.084 2.136 H9 YKG 27 YKG H10 H10 H 0 1 N N N 18.815 15.252 9.869 -4.961 1.264 -0.178 H10 YKG 28 # # 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 YKG C01 C02 SING N N 1 YKG O15 C14 DOUB N N 2 YKG C18 C02 DOUB Y N 3 YKG C18 C17 SING Y N 4 YKG O16 C14 SING N N 5 YKG O16 C17 SING N N 6 YKG C02 C03 SING Y N 7 YKG C14 C13 SING N N 8 YKG C17 C06 DOUB Y N 9 YKG C03 C04 DOUB Y N 10 YKG C13 C07 DOUB N N 11 YKG C06 C04 SING Y N 12 YKG C06 C07 SING N N 13 YKG C04 BR05 SING N N 14 YKG C07 C08 SING N N 15 YKG C08 P09 SING N N 16 YKG O10 P09 DOUB N N 17 YKG O12 P09 SING N N 18 YKG P09 O11 SING N N 19 YKG C01 H1 SING N N 20 YKG C01 H2 SING N N 21 YKG C01 H3 SING N N 22 YKG C03 H4 SING N N 23 YKG C08 H5 SING N N 24 YKG C08 H6 SING N N 25 YKG C13 H7 SING N N 26 YKG C18 H8 SING N N 27 YKG O11 H9 SING N N 28 YKG O12 H10 SING N N 29 # # 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 YKG SMILES ACDLabs 12.01 "Cc2cc(Br)c1C(CP(=O)(O)O)=CC(=O)Oc1c2" YKG InChI InChI 1.03 "InChI=1S/C11H10BrO5P/c1-6-2-8(12)11-7(5-18(14,15)16)4-10(13)17-9(11)3-6/h2-4H,5H2,1H3,(H2,14,15,16)" YKG InChIKey InChI 1.03 AVDUOTYJUPESMO-UHFFFAOYSA-N YKG SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Br)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O" YKG SMILES CACTVS 3.385 "Cc1cc(Br)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O" YKG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O" YKG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O" # # 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 YKG "SYSTEMATIC NAME" ACDLabs 12.01 "[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid" YKG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5-bromanyl-7-methyl-2-oxidanylidene-chromen-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 YKG "Create component" 2018-04-17 RCSB YKG "Initial release" 2019-04-17 RCSB ##