data_AXK # _chem_comp.id AXK _chem_comp.name "[(~{S})-[4-[3-[(~{R})-(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 2017-08-29 _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 AXK _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 5OVR _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 AXK C2 C1 C 0 1 Y N N 6.052 -17.102 -22.444 -4.123 1.354 0.910 C2 AXK 1 AXK C4 C2 C 0 1 Y N N 7.033 -15.526 -23.948 -3.512 0.318 -1.165 C4 AXK 2 AXK C5 C3 C 0 1 Y N N 4.800 -16.574 -22.696 -2.821 1.776 1.089 C5 AXK 3 AXK C6 C4 C 0 1 Y N N 4.660 -15.509 -23.569 -1.855 1.471 0.133 C6 AXK 4 AXK C8 C5 C 0 1 Y N N 3.353 -14.998 -23.887 -0.453 1.922 0.321 C8 AXK 5 AXK C9 C6 C 0 1 Y N N 0.815 -14.153 -24.574 2.161 2.763 0.671 C9 AXK 6 AXK C10 C7 C 0 1 Y N N 1.738 -14.372 -25.575 1.816 2.034 -0.453 C10 AXK 7 AXK C11 C8 C 0 1 Y N N 2.409 -14.752 -22.906 -0.100 2.652 1.453 C11 AXK 8 AXK C12 C9 C 0 1 Y N N 1.136 -14.342 -23.244 1.206 3.069 1.622 C12 AXK 9 AXK C1 C10 C 0 1 Y N N 7.168 -16.583 -23.076 -4.467 0.624 -0.213 C1 AXK 10 AXK C3 C11 C 0 1 Y N N 5.786 -14.992 -24.189 -2.208 0.740 -0.999 C3 AXK 11 AXK C7 C12 C 0 1 Y N N 3.000 -14.812 -25.213 0.515 1.612 -0.633 C7 AXK 12 AXK C13 C13 C 0 1 N N S 8.502 -17.205 -22.810 -5.889 0.160 -0.400 C13 AXK 13 AXK P14 P1 P 0 1 N N N 9.737 -16.254 -21.886 -6.096 -1.485 0.360 P14 AXK 14 AXK O15 O1 O 0 1 N N N 10.868 -17.150 -21.463 -5.763 -1.395 1.933 O15 AXK 15 AXK O16 O2 O 0 1 N N N 8.892 -15.520 -20.719 -7.614 -1.981 0.161 O16 AXK 16 AXK O17 O3 O 0 1 N N N 10.164 -14.997 -22.795 -5.174 -2.446 -0.285 O17 AXK 17 AXK O18 O4 O 0 1 N N N 9.115 -17.492 -24.050 -6.184 0.080 -1.796 O18 AXK 18 AXK C19 C14 C 0 1 N N R 1.406 -14.186 -27.032 2.864 1.699 -1.483 C19 AXK 19 AXK O20 O5 O 0 1 N N N 0.006 -14.103 -27.288 3.794 2.779 -1.585 O20 AXK 20 AXK C21 C15 C 0 1 Y N N 2.151 -13.043 -27.647 3.592 0.446 -1.070 C21 AXK 21 AXK C22 C16 C 0 1 Y N N 3.634 -11.004 -28.805 4.936 -1.852 -0.321 C22 AXK 22 AXK C23 C17 C 0 1 Y N N 2.828 -10.734 -27.716 3.925 -1.918 -1.262 C23 AXK 23 AXK C24 C18 C 0 1 Y N N 2.099 -11.756 -27.140 3.257 -0.768 -1.640 C24 AXK 24 AXK C25 C19 C 0 1 Y N N 2.946 -13.295 -28.745 4.599 0.512 -0.125 C25 AXK 25 AXK C26 C20 C 0 1 Y N N 3.689 -12.283 -29.323 5.272 -0.637 0.250 C26 AXK 26 AXK CL7 CL1 CL 0 0 N N N 4.674 -12.632 -30.704 6.541 -0.553 1.432 CL7 AXK 27 AXK CL8 CL2 CL 0 0 N N N 4.568 -9.746 -29.539 5.775 -3.296 0.155 CL8 AXK 28 AXK H1 H1 H 0 1 N N N 6.160 -17.923 -21.751 -4.873 1.589 1.651 H1 AXK 29 AXK H2 H2 H 0 1 N N N 7.902 -15.117 -24.442 -3.786 -0.252 -2.040 H2 AXK 30 AXK H3 H3 H 0 1 N N N 3.930 -16.993 -22.211 -2.552 2.343 1.969 H3 AXK 31 AXK H4 H4 H 0 1 N N N -0.181 -13.827 -24.836 3.181 3.090 0.808 H4 AXK 32 AXK H5 H5 H 0 1 N N N 2.671 -14.882 -21.866 -0.845 2.892 2.197 H5 AXK 33 AXK H6 H6 H 0 1 N N N 0.397 -14.170 -22.475 1.481 3.635 2.500 H6 AXK 34 AXK H7 H7 H 0 1 N N N 5.685 -14.160 -24.870 -1.463 0.501 -1.743 H7 AXK 35 AXK H8 H8 H 0 1 N N N 3.728 -15.015 -25.985 0.246 1.043 -1.510 H8 AXK 36 AXK H9 H9 H 0 1 N N N 8.355 -18.133 -22.237 -6.568 0.868 0.076 H9 AXK 37 AXK H10 H10 H 0 1 N N N 11.685 -16.817 -21.814 -6.330 -0.781 2.421 H10 AXK 38 AXK H11 H11 H 0 1 N N N 8.877 -14.584 -20.879 -7.797 -2.851 0.541 H11 AXK 39 AXK H12 H12 H 0 1 N N N 9.757 -16.821 -24.249 -5.618 -0.533 -2.283 H12 AXK 40 AXK H13 H13 H 0 1 N N N 1.768 -15.092 -27.541 2.386 1.539 -2.450 H13 AXK 41 AXK H14 H14 H 0 1 N N N -0.434 -14.842 -26.885 4.258 2.978 -0.760 H14 AXK 42 AXK H15 H15 H 0 1 N N N 2.768 -9.732 -27.318 3.662 -2.866 -1.709 H15 AXK 43 AXK H16 H16 H 0 1 N N N 1.479 -11.548 -26.281 2.473 -0.818 -2.382 H16 AXK 44 AXK H17 H17 H 0 1 N N N 2.989 -14.292 -29.157 4.861 1.461 0.319 H17 AXK 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 AXK CL7 C26 SING N N 1 AXK CL8 C22 SING N N 2 AXK C26 C22 DOUB Y N 3 AXK C26 C25 SING Y N 4 AXK C22 C23 SING Y N 5 AXK C25 C21 DOUB Y N 6 AXK C23 C24 DOUB Y N 7 AXK C21 C24 SING Y N 8 AXK C21 C19 SING N N 9 AXK O20 C19 SING N N 10 AXK C19 C10 SING N N 11 AXK C10 C7 DOUB Y N 12 AXK C10 C9 SING Y N 13 AXK C7 C8 SING Y N 14 AXK C9 C12 DOUB Y N 15 AXK C3 C4 DOUB Y N 16 AXK C3 C6 SING Y N 17 AXK O18 C13 SING N N 18 AXK C4 C1 SING Y N 19 AXK C8 C6 SING N N 20 AXK C8 C11 DOUB Y N 21 AXK C6 C5 DOUB Y N 22 AXK C12 C11 SING Y N 23 AXK C1 C13 SING N N 24 AXK C1 C2 DOUB Y N 25 AXK C13 P14 SING N N 26 AXK O17 P14 DOUB N N 27 AXK C5 C2 SING Y N 28 AXK P14 O15 SING N N 29 AXK P14 O16 SING N N 30 AXK C2 H1 SING N N 31 AXK C4 H2 SING N N 32 AXK C5 H3 SING N N 33 AXK C9 H4 SING N N 34 AXK C11 H5 SING N N 35 AXK C12 H6 SING N N 36 AXK C3 H7 SING N N 37 AXK C7 H8 SING N N 38 AXK C13 H9 SING N N 39 AXK O15 H10 SING N N 40 AXK O16 H11 SING N N 41 AXK O18 H12 SING N N 42 AXK C19 H13 SING N N 43 AXK O20 H14 SING N N 44 AXK C23 H15 SING N N 45 AXK C24 H16 SING N N 46 AXK C25 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 AXK 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+/m1/s1" AXK InChIKey InChI 1.03 KYNFSOSPDJUFDE-UXHICEINSA-N AXK SMILES_CANONICAL CACTVS 3.385 "O[C@H](c1cccc(c1)c2ccc(cc2)[C@@H](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3" AXK SMILES CACTVS 3.385 "O[CH](c1cccc(c1)c2ccc(cc2)[CH](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3" AXK 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" AXK 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 AXK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(~{S})-[4-[3-[(~{R})-(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 AXK "Create component" 2017-08-29 RCSB AXK "Initial release" 2017-11-22 RCSB #