data_XJE # _chem_comp.id XJE _chem_comp.name "[(5-methoxy-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 "C12 H13 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 284.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XJE _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 6D1E _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 XJE C01 C1 C 0 1 N N N 51.674 10.173 43.476 -1.598 3.572 0.002 C01 XJE 1 XJE C03 C2 C 0 1 Y N N 50.344 11.624 44.942 -1.651 1.196 0.002 C03 XJE 2 XJE C04 C3 C 0 1 Y N N 50.423 12.647 43.993 -3.032 1.279 0.010 C04 XJE 3 XJE C05 C4 C 0 1 Y N N 49.681 13.807 44.233 -3.800 0.126 0.012 C05 XJE 4 XJE C06 C5 C 0 1 N N N 49.731 14.977 43.251 -5.303 0.233 0.022 C06 XJE 5 XJE C07 C6 C 0 1 Y N N 48.914 13.939 45.362 -3.205 -1.119 0.005 C07 XJE 6 XJE C08 C7 C 0 1 Y N N 48.879 12.912 46.306 -1.822 -1.230 -0.004 C08 XJE 7 XJE C10 C8 C 0 1 N N N 48.051 12.188 48.364 0.110 -2.567 -0.020 C10 XJE 8 XJE C12 C9 C 0 1 N N N 48.661 10.961 48.190 0.958 -1.441 -0.023 C12 XJE 9 XJE C13 C10 C 0 1 N N N 49.446 10.722 47.110 0.424 -0.192 -0.015 C13 XJE 10 XJE C14 C11 C 0 1 N N N 49.993 9.307 46.885 1.307 1.029 -0.017 C14 XJE 11 XJE C19 C12 C 0 1 Y N N 49.563 11.752 46.108 -1.035 -0.064 -0.005 C19 XJE 12 XJE O02 O1 O 0 1 N N N 51.083 10.442 44.708 -0.899 2.326 -0.006 O02 XJE 13 XJE O09 O2 O 0 1 N N N 48.137 13.072 47.405 -1.227 -2.442 -0.011 O09 XJE 14 XJE O11 O3 O 0 1 N N N 47.443 12.418 49.305 0.602 -3.681 -0.027 O11 XJE 15 XJE O16 O4 O 0 1 N N N 47.760 8.018 47.163 3.398 -0.258 1.341 O16 XJE 16 XJE O17 O5 O 0 1 N N N 48.262 8.741 44.780 3.295 -0.391 -1.177 O17 XJE 17 XJE O18 O6 O 0 1 N N N 49.400 6.808 45.823 3.997 1.812 -0.164 O18 XJE 18 XJE P15 P1 P 0 1 N N N 48.774 8.173 46.109 3.056 0.513 -0.030 P15 XJE 19 XJE H1 H1 H 0 1 N N N 52.194 9.205 43.522 -0.880 4.392 -0.005 H1 XJE 20 XJE H2 H2 H 0 1 N N N 50.898 10.136 42.697 -2.234 3.637 -0.881 H2 XJE 21 XJE H3 H3 H 0 1 N N N 52.397 10.966 43.235 -2.215 3.636 0.899 H3 XJE 22 XJE H4 H4 H 0 1 N N N 51.034 12.545 43.108 -3.513 2.246 0.016 H4 XJE 23 XJE H5 H5 H 0 1 N N N 48.935 14.861 42.501 -5.672 0.262 -1.003 H5 XJE 24 XJE H6 H6 H 0 1 N N N 49.585 15.921 43.797 -5.726 -0.630 0.536 H6 XJE 25 XJE H7 H7 H 0 1 N N N 50.709 14.992 42.748 -5.600 1.145 0.540 H7 XJE 26 XJE H8 H8 H 0 1 N N N 48.337 14.838 45.521 -3.817 -2.009 0.007 H8 XJE 27 XJE H9 H9 H 0 1 N N N 48.511 10.182 48.923 2.030 -1.571 -0.030 H9 XJE 28 XJE H10 H10 H 0 1 N N N 50.290 8.888 47.858 1.098 1.627 -0.904 H10 XJE 29 XJE H11 H11 H 0 1 N N N 50.875 9.373 46.230 1.110 1.622 0.876 H11 XJE 30 XJE H12 H12 H 0 1 N N N 46.916 8.307 46.836 3.264 0.275 2.136 H12 XJE 31 XJE H13 H13 H 0 1 N N N 49.333 6.617 44.895 4.944 1.612 -0.178 H13 XJE 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 XJE C06 C05 SING N N 1 XJE C01 O02 SING N N 2 XJE C04 C05 DOUB Y N 3 XJE C04 C03 SING Y N 4 XJE C05 C07 SING Y N 5 XJE O02 C03 SING N N 6 XJE O17 P15 DOUB N N 7 XJE C03 C19 DOUB Y N 8 XJE C07 C08 DOUB Y N 9 XJE O18 P15 SING N N 10 XJE C19 C08 SING Y N 11 XJE C19 C13 SING N N 12 XJE P15 C14 SING N N 13 XJE P15 O16 SING N N 14 XJE C08 O09 SING N N 15 XJE C14 C13 SING N N 16 XJE C13 C12 DOUB N N 17 XJE O09 C10 SING N N 18 XJE C12 C10 SING N N 19 XJE C10 O11 DOUB N N 20 XJE C01 H1 SING N N 21 XJE C01 H2 SING N N 22 XJE C01 H3 SING N N 23 XJE C04 H4 SING N N 24 XJE C06 H5 SING N N 25 XJE C06 H6 SING N N 26 XJE C06 H7 SING N N 27 XJE C07 H8 SING N N 28 XJE C12 H9 SING N N 29 XJE C14 H10 SING N N 30 XJE C14 H11 SING N N 31 XJE O16 H12 SING N N 32 XJE O18 H13 SING N N 33 # # 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 XJE SMILES ACDLabs 12.01 "COc1c2c(cc(c1)C)OC(=O)C=C2CP(O)(=O)O" XJE InChI InChI 1.03 "InChI=1S/C12H13O6P/c1-7-3-9(17-2)12-8(6-19(14,15)16)5-11(13)18-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)" XJE InChIKey InChI 1.03 OPIKUXFTGMKVTE-UHFFFAOYSA-N XJE SMILES_CANONICAL CACTVS 3.385 "COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12" XJE SMILES CACTVS 3.385 "COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12" XJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(c1)OC)C(=CC(=O)O2)CP(=O)(O)O" XJE SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(c1)OC)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 XJE "SYSTEMATIC NAME" ACDLabs 12.01 "[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid" XJE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5-methoxy-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 XJE "Create component" 2018-04-17 RCSB XJE "Initial release" 2019-04-17 RCSB ##