data_FUJ # _chem_comp.id FUJ _chem_comp.name "[(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 O6 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 270.175 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FUJ _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 6D16 _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 FUJ C01 C1 C 0 1 N N N 25.366 15.026 5.984 5.543 1.703 0.012 C01 FUJ 1 FUJ C03 C2 C 0 1 Y N N 23.271 16.106 6.375 3.618 0.310 0.010 C03 FUJ 2 FUJ C04 C3 C 0 1 Y N N 23.358 16.194 7.726 2.854 1.475 0.008 C04 FUJ 3 FUJ C05 C4 C 0 1 Y N N 22.328 16.815 8.430 1.491 1.409 -0.001 C05 FUJ 4 FUJ C13 C5 C 0 1 N N N 19.258 18.500 7.600 -1.161 -1.180 -0.021 C13 FUJ 5 FUJ C17 C6 C 0 1 Y N N 21.193 17.216 6.395 1.622 -1.019 -0.005 C17 FUJ 6 FUJ C18 C7 C 0 1 Y N N 22.197 16.620 5.746 3.006 -0.933 0.004 C18 FUJ 7 FUJ C06 C8 C 0 1 Y N N 21.252 17.349 7.732 0.856 0.161 -0.007 C06 FUJ 8 FUJ C07 C9 C 0 1 N N N 20.244 17.979 8.386 -0.605 0.059 -0.016 C07 FUJ 9 FUJ C08 C10 C 0 1 N N N 20.303 18.217 9.861 -1.467 1.295 -0.019 C08 FUJ 10 FUJ C14 C11 C 0 1 N N N 19.263 18.308 6.259 -0.333 -2.321 -0.019 C14 FUJ 11 FUJ O02 O1 O 0 1 N N N 24.243 15.550 5.475 4.973 0.393 0.012 O02 FUJ 12 FUJ O10 O2 O 0 1 N N N 19.123 17.228 11.957 -3.579 0.046 1.342 O10 FUJ 13 FUJ O11 O3 O 0 1 N N N 19.545 15.664 10.400 -4.143 2.125 -0.166 O11 FUJ 14 FUJ O12 O4 O 0 1 N N N 17.684 17.365 10.175 -3.480 -0.090 -1.177 O12 FUJ 15 FUJ O15 O5 O 0 1 N N N 18.453 18.734 5.587 -0.845 -3.426 -0.024 O15 FUJ 16 FUJ O16 O6 O 0 1 N N N 20.237 17.685 5.671 1.005 -2.220 -0.011 O16 FUJ 17 FUJ P09 P1 P 0 1 N N N 19.055 17.083 10.703 -3.224 0.810 -0.030 P09 FUJ 18 FUJ H1 H1 H 0 1 N N N 25.998 14.647 5.167 5.214 2.242 0.901 H1 FUJ 19 FUJ H2 H2 H 0 1 N N N 25.913 15.801 6.540 6.630 1.627 0.014 H2 FUJ 20 FUJ H3 H3 H 0 1 N N N 25.110 14.199 6.663 5.218 2.241 -0.878 H3 FUJ 21 FUJ H4 H4 H 0 1 N N N 24.212 15.789 8.248 3.344 2.438 0.013 H4 FUJ 22 FUJ H5 H5 H 0 1 N N N 22.366 16.880 9.507 0.904 2.315 -0.002 H5 FUJ 23 FUJ H6 H6 H 0 1 N N N 18.463 19.073 8.053 -2.236 -1.291 -0.028 H6 FUJ 24 FUJ H7 H7 H 0 1 N N N 22.145 16.547 4.670 3.605 -1.832 0.005 H7 FUJ 25 FUJ H8 H8 H 0 1 N N N 21.315 17.995 10.232 -1.259 1.885 0.874 H8 FUJ 26 FUJ H9 H9 H 0 1 N N N 20.055 19.267 10.077 -1.248 1.889 -0.906 H9 FUJ 27 FUJ H10 H10 H 0 1 N N N 18.273 17.489 12.293 -3.436 0.578 2.136 H10 FUJ 28 FUJ H11 H11 H 0 1 N N N 18.876 15.194 9.916 -5.093 1.942 -0.179 H11 FUJ 29 # # 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 FUJ O02 C01 SING N N 1 FUJ O02 C03 SING N N 2 FUJ O15 C14 DOUB N N 3 FUJ O16 C14 SING N N 4 FUJ O16 C17 SING N N 5 FUJ C18 C03 DOUB Y N 6 FUJ C18 C17 SING Y N 7 FUJ C14 C13 SING N N 8 FUJ C03 C04 SING Y N 9 FUJ C17 C06 DOUB Y N 10 FUJ C13 C07 DOUB N N 11 FUJ C04 C05 DOUB Y N 12 FUJ C06 C07 SING N N 13 FUJ C06 C05 SING Y N 14 FUJ C07 C08 SING N N 15 FUJ C08 P09 SING N N 16 FUJ O12 P09 DOUB N N 17 FUJ O11 P09 SING N N 18 FUJ P09 O10 SING N N 19 FUJ C01 H1 SING N N 20 FUJ C01 H2 SING N N 21 FUJ C01 H3 SING N N 22 FUJ C04 H4 SING N N 23 FUJ C05 H5 SING N N 24 FUJ C13 H6 SING N N 25 FUJ C18 H7 SING N N 26 FUJ C08 H8 SING N N 27 FUJ C08 H9 SING N N 28 FUJ O10 H10 SING N N 29 FUJ O11 H11 SING N N 30 # # 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 FUJ SMILES ACDLabs 12.01 "COc1ccc2c(c1)OC(C=C2CP(O)(O)=O)=O" FUJ InChI InChI 1.03 "InChI=1S/C11H11O6P/c1-16-8-2-3-9-7(6-18(13,14)15)4-11(12)17-10(9)5-8/h2-5H,6H2,1H3,(H2,13,14,15)" FUJ InChIKey InChI 1.03 HFSBVOLOSSLWNW-UHFFFAOYSA-N FUJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc2C(=CC(=O)Oc2c1)C[P](O)(O)=O" FUJ SMILES CACTVS 3.385 "COc1ccc2C(=CC(=O)Oc2c1)C[P](O)(O)=O" FUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)OC(=O)C=C2CP(=O)(O)O" FUJ SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)OC(=O)C=C2CP(=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 FUJ "SYSTEMATIC NAME" ACDLabs 12.01 "[(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid" FUJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7-methoxy-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 FUJ "Create component" 2018-04-17 RCSB FUJ "Initial release" 2019-04-17 RCSB ##