data_L8N # _chem_comp.id L8N _chem_comp.name "phenyl-(4-sulfamoylphenoxy)phosphinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N O5 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-29 _chem_comp.pdbx_modified_date 2020-06-05 _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 313.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L8N _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 6SDT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 L8N C1 C1 C 0 1 Y N N 16.098 26.623 7.063 2.997 0.267 -0.096 C1 L8N 1 L8N N1 N1 N 0 1 N N N 14.776 26.065 9.373 4.991 -1.456 0.698 N1 L8N 2 L8N O1 O1 O 0 1 N N N 14.182 28.022 8.045 5.244 -0.009 -1.286 O1 L8N 3 L8N C2 C2 C 0 1 Y N N 15.722 27.080 5.816 2.340 -0.127 -1.247 C2 L8N 4 L8N O2 O2 O 0 1 N N N 16.320 27.942 9.254 5.189 0.984 1.007 O2 L8N 5 L8N C3 C3 C 0 1 Y N N 16.329 26.583 4.682 0.973 0.042 -1.355 C3 L8N 6 L8N O3 O3 O 0 1 N N N 17.905 25.151 3.634 -1.085 0.775 -0.412 O3 L8N 7 L8N C4 C4 C 0 1 Y N N 17.306 25.635 4.786 0.260 0.608 -0.308 C4 L8N 8 L8N C5 C5 C 0 1 Y N N 17.704 25.157 6.050 0.922 1.002 0.846 C5 L8N 9 L8N C6 C6 C 0 1 Y N N 17.091 25.659 7.190 2.289 0.831 0.949 C6 L8N 10 L8N C7 C7 C 0 1 Y N N 18.869 23.668 1.641 -3.710 -0.072 0.059 C7 L8N 11 L8N C8 C8 C 0 1 Y N N 18.482 23.299 0.359 -4.113 1.201 -0.299 C8 L8N 12 L8N C9 C9 C 0 1 Y N N 19.423 23.256 -0.663 -5.460 1.511 -0.347 C9 L8N 13 L8N C10 C10 C 0 1 Y N N 20.753 23.581 -0.408 -6.402 0.548 -0.038 C10 L8N 14 L8N C11 C11 C 0 1 Y N N 21.142 23.947 0.857 -5.999 -0.725 0.319 C11 L8N 15 L8N C12 C12 C 0 1 Y N N 20.213 23.993 1.879 -4.652 -1.035 0.368 C12 L8N 16 L8N S1 S1 S 0 1 N N N 15.317 27.268 8.488 4.740 0.044 0.042 S1 L8N 17 L8N P1 P1 P 0 1 N N N 17.676 23.734 2.980 -1.943 -0.481 0.116 P1 L8N 18 L8N O5 O4 O 0 1 N N N 16.309 23.636 2.345 -1.554 -0.794 1.509 O5 L8N 19 L8N O4 O5 O 0 1 N N N 17.989 22.628 3.960 -1.658 -1.758 -0.822 O4 L8N 20 L8N H1 H1 H 0 1 N N N 14.328 26.427 10.190 5.793 -1.954 0.475 H1 L8N 21 L8N H2 H2 H 0 1 N N N 14.119 25.530 8.842 4.337 -1.836 1.305 H2 L8N 22 L8N H3 H3 H 0 1 N N N 14.950 27.830 5.728 2.895 -0.567 -2.062 H3 L8N 23 L8N H4 H4 H 0 1 N N N 16.031 26.945 3.709 0.460 -0.265 -2.255 H4 L8N 24 L8N H5 H5 H 0 1 N N N 18.478 24.408 6.131 0.369 1.442 1.662 H5 L8N 25 L8N H6 H6 H 0 1 N N N 17.383 25.303 8.167 2.804 1.134 1.849 H6 L8N 26 L8N H7 H7 H 0 1 N N N 17.452 23.046 0.157 -3.377 1.953 -0.540 H7 L8N 27 L8N H8 H8 H 0 1 N N N 19.121 22.969 -1.660 -5.775 2.506 -0.626 H8 L8N 28 L8N H9 H9 H 0 1 N N N 21.479 23.545 -1.206 -7.454 0.791 -0.075 H9 L8N 29 L8N H10 H10 H 0 1 N N N 22.174 24.199 1.053 -6.735 -1.477 0.560 H10 L8N 30 L8N H11 H11 H 0 1 N N N 20.525 24.282 2.872 -4.337 -2.030 0.643 H11 L8N 31 L8N H12 H12 H 0 1 N N N 17.249 22.035 4.016 -1.890 -1.624 -1.751 H12 L8N 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 L8N C9 C10 DOUB Y N 1 L8N C9 C8 SING Y N 2 L8N C10 C11 SING Y N 3 L8N C8 C7 DOUB Y N 4 L8N C11 C12 DOUB Y N 5 L8N C7 C12 SING Y N 6 L8N C7 P1 SING N N 7 L8N O5 P1 DOUB N N 8 L8N P1 O3 SING N N 9 L8N P1 O4 SING N N 10 L8N O3 C4 SING N N 11 L8N C3 C4 DOUB Y N 12 L8N C3 C2 SING Y N 13 L8N C4 C5 SING Y N 14 L8N C2 C1 DOUB Y N 15 L8N C5 C6 DOUB Y N 16 L8N C1 C6 SING Y N 17 L8N C1 S1 SING N N 18 L8N O1 S1 DOUB N N 19 L8N S1 O2 DOUB N N 20 L8N S1 N1 SING N N 21 L8N N1 H1 SING N N 22 L8N N1 H2 SING N N 23 L8N C2 H3 SING N N 24 L8N C3 H4 SING N N 25 L8N C5 H5 SING N N 26 L8N C6 H6 SING N N 27 L8N C8 H7 SING N N 28 L8N C9 H8 SING N N 29 L8N C10 H9 SING N N 30 L8N C11 H10 SING N N 31 L8N C12 H11 SING N N 32 L8N O4 H12 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 L8N InChI InChI 1.03 "InChI=1S/C12H12NO5PS/c13-20(16,17)12-8-6-10(7-9-12)18-19(14,15)11-4-2-1-3-5-11/h1-9H,(H,14,15)(H2,13,16,17)" L8N InChIKey InChI 1.03 HADGOFIYAKWMTA-UHFFFAOYSA-N L8N SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(O[P](O)(=O)c2ccccc2)cc1" L8N SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(O[P](O)(=O)c2ccccc2)cc1" L8N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)P(=O)(O)Oc2ccc(cc2)S(=O)(=O)N" L8N SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)P(=O)(O)Oc2ccc(cc2)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id L8N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "phenyl-(4-sulfamoylphenoxy)phosphinic 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 L8N "Create component" 2019-07-29 EBI L8N "Initial release" 2020-06-10 RCSB ##