data_AY5 # _chem_comp.id AY5 _chem_comp.name "[(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 Cl2 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-30 _chem_comp.pdbx_modified_date 2017-11-17 _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 439.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AY5 _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 5OVX _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 AY5 C1 C1 C 0 1 Y N N 0.741 -14.013 -22.949 1.013 -3.420 1.237 C1 AY5 1 AY5 C2 C2 C 0 1 Y N N 2.018 -14.487 -22.742 -0.176 -2.724 1.319 C2 AY5 2 AY5 C3 C3 C 0 1 Y N N 4.350 -16.276 -22.707 -2.656 -1.263 1.480 C3 AY5 3 AY5 C7 C4 C 0 1 Y N N 6.609 -15.164 -23.835 -3.119 0.863 -0.237 C7 AY5 4 AY5 C8 C5 C 0 1 Y N N 1.584 -11.156 -26.853 4.901 -1.383 -0.240 C8 AY5 5 AY5 C9 C6 C 0 1 Y N N 2.360 -10.194 -27.461 5.879 -0.620 0.368 C9 AY5 6 AY5 C10 C7 C 0 1 Y N N 2.482 -14.305 -25.067 0.550 -1.293 -0.479 C10 AY5 7 AY5 C11 C8 C 0 1 Y N N 2.310 -12.776 -28.465 3.770 0.613 -0.929 C11 AY5 8 AY5 C12 C9 C 0 1 Y N N 4.223 -15.183 -23.541 -1.691 -0.902 0.542 C12 AY5 9 AY5 C13 C10 C 0 1 Y N N 2.903 -14.643 -23.794 -0.414 -1.654 0.459 C13 AY5 10 AY5 C14 C11 C 0 1 Y N N 6.716 -16.254 -22.994 -4.071 0.503 0.700 C14 AY5 11 AY5 C15 C12 C 0 1 Y N N 1.202 -13.826 -25.289 1.740 -1.989 -0.545 C15 AY5 12 AY5 C16 C13 C 0 1 Y N N 1.557 -12.446 -27.350 3.848 -0.766 -0.891 C16 AY5 13 AY5 C19 C14 C 0 1 N N S 0.713 -13.465 -26.655 2.784 -1.599 -1.559 C19 AY5 14 AY5 C20 C15 C 0 1 N N S 8.028 -16.879 -22.685 -5.363 1.274 0.791 C20 AY5 15 AY5 C4 C16 C 0 1 Y N N 5.363 -14.629 -24.095 -1.930 0.168 -0.318 C4 AY5 16 AY5 C5 C17 C 0 1 Y N N 0.338 -13.689 -24.226 1.969 -3.054 0.308 C5 AY5 17 AY5 C6 C18 C 0 1 Y N N 5.588 -16.808 -22.424 -3.841 -0.561 1.553 C6 AY5 18 AY5 C17 C19 C 0 1 Y N N 3.105 -10.537 -28.569 5.803 0.761 0.331 C17 AY5 19 AY5 C18 C20 C 0 1 Y N N 3.086 -11.818 -29.080 4.746 1.378 -0.316 C18 AY5 20 AY5 O21 O1 O 0 1 N N N 9.817 -14.763 -22.949 -6.833 -0.888 0.098 O21 AY5 21 AY5 O22 O2 O 0 1 N N N 0.650 -14.663 -27.418 3.378 -2.777 -2.109 O22 AY5 22 AY5 O23 O3 O 0 1 N N N 8.612 -17.318 -23.896 -5.139 2.628 0.395 O23 AY5 23 AY5 O24 O4 O 0 1 N N N 10.437 -16.928 -21.654 -7.982 1.338 -0.214 O24 AY5 24 AY5 O25 O5 O 0 1 N N N 8.683 -15.205 -20.632 -6.062 0.550 -1.828 O25 AY5 25 AY5 P26 P1 P 0 1 N N N 9.312 -15.805 -21.988 -6.602 0.516 -0.312 P26 AY5 26 AY5 CL1 CL1 CL 0 0 N N N 4.069 -9.334 -29.323 7.032 1.719 1.096 CL1 AY5 27 AY5 CL2 CL2 CL 0 0 N N N 4.040 -12.222 -30.475 4.649 3.111 -0.364 CL2 AY5 28 AY5 H1 H1 H 0 1 N N N 0.062 -13.896 -22.117 1.199 -4.249 1.903 H1 AY5 29 AY5 H2 H2 H 0 1 N N N 2.334 -14.741 -21.741 -0.920 -3.008 2.048 H2 AY5 30 AY5 H3 H3 H 0 1 N N N 3.467 -16.719 -22.271 -2.478 -2.094 2.147 H3 AY5 31 AY5 H4 H4 H 0 1 N N N 7.492 -14.734 -24.285 -3.303 1.695 -0.901 H4 AY5 32 AY5 H5 H5 H 0 1 N N N 0.994 -10.902 -25.985 4.960 -2.461 -0.211 H5 AY5 33 AY5 H6 H6 H 0 1 N N N 2.384 -9.186 -27.075 6.704 -1.102 0.873 H6 AY5 34 AY5 H7 H7 H 0 1 N N N 3.161 -14.416 -25.900 0.371 -0.464 -1.148 H7 AY5 35 AY5 H8 H8 H 0 1 N N N 2.289 -13.784 -28.852 2.948 1.094 -1.438 H8 AY5 36 AY5 H9 H9 H 0 1 N N N -0.302 -13.053 -26.554 2.318 -1.021 -2.357 H9 AY5 37 AY5 H10 H10 H 0 1 N N N 7.898 -17.711 -21.977 -5.728 1.250 1.818 H10 AY5 38 AY5 H11 H11 H 0 1 N N N 5.277 -13.767 -24.739 -1.186 0.452 -1.048 H11 AY5 39 AY5 H12 H12 H 0 1 N N N -0.664 -13.324 -24.395 2.902 -3.596 0.253 H12 AY5 40 AY5 H13 H13 H 0 1 N N N 5.676 -17.655 -21.759 -4.592 -0.843 2.277 H13 AY5 41 AY5 H14 H14 H 0 1 N N N 0.111 -15.300 -26.964 3.812 -3.341 -1.454 H14 AY5 42 AY5 H15 H15 H 0 1 N N N 9.281 -16.701 -24.168 -4.813 2.725 -0.510 H15 AY5 43 AY5 H16 H16 H 0 1 N N N 11.234 -16.730 -22.131 -8.688 0.990 -0.776 H16 AY5 44 AY5 H17 H17 H 0 1 N N N 8.731 -14.256 -20.653 -5.888 1.440 -2.164 H17 AY5 45 # 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 AY5 CL2 C18 SING N N 1 AY5 CL1 C17 SING N N 2 AY5 C18 C17 DOUB Y N 3 AY5 C18 C11 SING Y N 4 AY5 C17 C9 SING Y N 5 AY5 C11 C16 DOUB Y N 6 AY5 C9 C8 DOUB Y N 7 AY5 O22 C19 SING N N 8 AY5 C16 C8 SING Y N 9 AY5 C16 C19 SING N N 10 AY5 C19 C15 SING N N 11 AY5 C15 C10 DOUB Y N 12 AY5 C15 C5 SING Y N 13 AY5 C10 C13 SING Y N 14 AY5 C5 C1 DOUB Y N 15 AY5 C4 C7 DOUB Y N 16 AY5 C4 C12 SING Y N 17 AY5 O23 C20 SING N N 18 AY5 C7 C14 SING Y N 19 AY5 C13 C12 SING N N 20 AY5 C13 C2 DOUB Y N 21 AY5 C12 C3 DOUB Y N 22 AY5 C14 C20 SING N N 23 AY5 C14 C6 DOUB Y N 24 AY5 O21 P26 DOUB N N 25 AY5 C1 C2 SING Y N 26 AY5 C3 C6 SING Y N 27 AY5 C20 P26 SING N N 28 AY5 P26 O24 SING N N 29 AY5 P26 O25 SING N N 30 AY5 C1 H1 SING N N 31 AY5 C2 H2 SING N N 32 AY5 C3 H3 SING N N 33 AY5 C7 H4 SING N N 34 AY5 C8 H5 SING N N 35 AY5 C9 H6 SING N N 36 AY5 C10 H7 SING N N 37 AY5 C11 H8 SING N N 38 AY5 C19 H9 SING N N 39 AY5 C20 H10 SING N N 40 AY5 C4 H11 SING N N 41 AY5 C5 H12 SING N N 42 AY5 C6 H13 SING N N 43 AY5 O22 H14 SING N N 44 AY5 O23 H15 SING N N 45 AY5 O24 H16 SING N N 46 AY5 O25 H17 SING N N 47 # 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 AY5 InChI InChI 1.03 "InChI=1S/C20H17Cl2O5P/c21-17-9-8-16(11-18(17)22)19(23)15-3-1-2-14(10-15)12-4-6-13(7-5-12)20(24)28(25,26)27/h1-11,19-20,23-24H,(H2,25,26,27)/t19-,20-/m0/s1" AY5 InChIKey InChI 1.03 KYNFSOSPDJUFDE-PMACEKPBSA-N AY5 SMILES_CANONICAL CACTVS 3.385 "O[C@@H](c1cccc(c1)c2ccc(cc2)[C@@H](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3" AY5 SMILES CACTVS 3.385 "O[CH](c1cccc(c1)c2ccc(cc2)[CH](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3" AY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)[C@@H](c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)[C@@H](O)P(=O)(O)O" AY5 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)C(O)P(=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 AY5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic 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 AY5 "Create component" 2017-08-30 EBI AY5 "Initial release" 2017-11-22 RCSB #