data_KTP # _chem_comp.id KTP _chem_comp.name "(2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H17 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BIS-NAPTHYL BETA-KETOPHOSPHONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-02-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 376.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KTP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 KTP P1 P1 P 0 1 N N N 27.838 29.966 -10.009 -2.410 -0.418 0.740 P1 KTP 1 KTP O1 O1 O 0 1 N N N 28.898 30.504 -9.128 -2.989 0.940 0.828 O1 KTP 2 KTP O2 O2 O 0 1 N N N 27.830 32.313 -13.331 0.195 1.790 0.160 O2 KTP 3 KTP C1 C1 C 0 1 N N R 27.003 31.256 -11.126 -0.595 -0.315 0.875 C1 KTP 4 KTP C2 C2 C 0 1 N N N 27.789 32.457 -12.165 -0.068 0.649 -0.155 C2 KTP 5 KTP O3 O3 O 0 1 N N N 28.577 28.808 -10.853 -2.986 -1.326 1.938 O3 KTP 6 KTP O4 O4 O 0 1 N N N 26.767 29.276 -9.032 -2.806 -1.080 -0.673 O4 KTP 7 KTP C3 C3 C 0 1 Y N N 28.523 33.792 -11.894 0.124 0.208 -1.545 C3 KTP 8 KTP C4 C4 C 0 1 Y N N 28.637 34.244 -10.564 0.478 1.132 -2.519 C4 KTP 9 KTP C5 C5 C 0 1 Y N N 29.288 35.450 -10.251 0.665 0.702 -3.840 C5 KTP 10 KTP C6 C6 C 0 1 Y N N 29.387 35.878 -8.914 1.029 1.606 -4.854 C6 KTP 11 KTP C7 C7 C 0 1 Y N N 30.044 37.090 -8.612 1.198 1.158 -6.128 C7 KTP 12 KTP C8 C8 C 0 1 Y N N 30.606 37.889 -9.664 1.015 -0.185 -6.445 C8 KTP 13 KTP C9 C9 C 0 1 Y N N 30.514 37.467 -11.022 0.664 -1.090 -5.489 C9 KTP 14 KTP C10 C10 C 0 1 Y N N 29.866 36.264 -11.327 0.480 -0.666 -4.163 C10 KTP 15 KTP C11 C11 C 0 1 Y N N 29.761 35.834 -12.654 0.116 -1.578 -3.154 C11 KTP 16 KTP C12 C12 C 0 1 Y N N 29.099 34.613 -12.935 -0.056 -1.148 -1.880 C12 KTP 17 KTP C13 C13 C 0 1 Y N N 26.253 29.225 -12.580 -1.078 0.953 2.959 C13 KTP 18 KTP C14 C14 C 0 1 Y N N 25.922 30.430 -11.915 -0.220 0.167 2.252 C14 KTP 19 KTP C15 C15 C 0 1 Y N N 24.521 30.896 -11.980 1.013 -0.196 2.817 C15 KTP 20 KTP C16 C16 C 0 1 Y N N 24.101 32.097 -11.346 1.927 -1.001 2.116 C16 KTP 21 KTP C17 C17 C 0 1 Y N N 22.736 32.522 -11.428 3.116 -1.329 2.692 C17 KTP 22 KTP C18 C18 C 0 1 Y N N 21.779 31.740 -12.150 3.445 -0.873 3.968 C18 KTP 23 KTP C19 C19 C 0 1 Y N N 22.185 30.522 -12.797 2.587 -0.087 4.674 C19 KTP 24 KTP C20 C20 C 0 1 Y N N 23.531 30.095 -12.724 1.350 0.271 4.112 C20 KTP 25 KTP C21 C21 C 0 1 Y N N 23.927 28.902 -13.361 0.439 1.081 4.810 C21 KTP 26 KTP C22 C22 C 0 1 Y N N 25.283 28.468 -13.291 -0.749 1.409 4.234 C22 KTP 27 KTP HC1 HC1 H 0 1 N N N 26.713 32.036 -10.385 -0.161 -1.300 0.705 HC1 KTP 28 KTP HO3 HO3 H 0 1 N N N 27.896 28.463 -11.419 -2.728 -0.895 2.764 HO3 KTP 29 KTP HO4 HO4 H 0 1 N N N 26.086 28.931 -9.598 -2.443 -0.506 -1.361 HO4 KTP 30 KTP HC4 HC4 H 0 1 N N N 28.206 33.639 -9.748 0.612 2.172 -2.260 HC4 KTP 31 KTP HC6 HC6 H 0 1 N N N 28.952 35.266 -8.106 1.174 2.651 -4.622 HC6 KTP 32 KTP HC7 HC7 H 0 1 N N N 30.118 37.411 -7.559 1.477 1.855 -6.905 HC7 KTP 33 KTP HC8 HC8 H 0 1 N N N 31.115 38.838 -9.426 1.155 -0.515 -7.463 HC8 KTP 34 KTP HC9 HC9 H 0 1 N N N 30.945 38.072 -11.838 0.527 -2.129 -5.750 HC9 KTP 35 KTP HC11 HC11 H 0 0 N N N 30.192 36.446 -13.464 -0.024 -2.621 -3.395 HC11 KTP 36 KTP HC12 HC12 H 0 0 N N N 29.031 34.294 -13.989 -0.335 -1.854 -1.112 HC12 KTP 37 KTP HC13 HC13 H 0 0 N N N 27.295 28.866 -12.543 -2.028 1.228 2.524 HC13 KTP 38 KTP HC16 HC16 H 0 0 N N N 24.837 32.701 -10.789 1.686 -1.361 1.127 HC16 KTP 39 KTP HC17 HC17 H 0 0 N N N 22.420 33.456 -10.933 3.814 -1.951 2.153 HC17 KTP 40 KTP HC18 HC18 H 0 0 N N N 20.730 32.076 -12.208 4.395 -1.148 4.402 HC18 KTP 41 KTP HC19 HC19 H 0 0 N N N 21.457 29.909 -13.355 2.856 0.258 5.661 HC19 KTP 42 KTP HC21 HC21 H 0 0 N N N 23.178 28.310 -13.913 0.680 1.442 5.799 HC21 KTP 43 KTP HC22 HC22 H 0 0 N N N 25.586 27.534 -13.794 -1.448 2.032 4.772 HC22 KTP 44 # # 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 KTP P1 O1 DOUB N N 1 KTP P1 C1 SING N N 2 KTP P1 O3 SING N N 3 KTP P1 O4 SING N N 4 KTP O2 C2 DOUB N N 5 KTP C1 C2 SING N N 6 KTP C1 C14 SING N N 7 KTP C1 HC1 SING N N 8 KTP C2 C3 SING N N 9 KTP O3 HO3 SING N N 10 KTP O4 HO4 SING N N 11 KTP C3 C4 DOUB Y N 12 KTP C3 C12 SING Y N 13 KTP C4 C5 SING Y N 14 KTP C4 HC4 SING N N 15 KTP C5 C6 DOUB Y N 16 KTP C5 C10 SING Y N 17 KTP C6 C7 SING Y N 18 KTP C6 HC6 SING N N 19 KTP C7 C8 DOUB Y N 20 KTP C7 HC7 SING N N 21 KTP C8 C9 SING Y N 22 KTP C8 HC8 SING N N 23 KTP C9 C10 DOUB Y N 24 KTP C9 HC9 SING N N 25 KTP C10 C11 SING Y N 26 KTP C11 C12 DOUB Y N 27 KTP C11 HC11 SING N N 28 KTP C12 HC12 SING N N 29 KTP C13 C14 DOUB Y N 30 KTP C13 C22 SING Y N 31 KTP C13 HC13 SING N N 32 KTP C14 C15 SING Y N 33 KTP C15 C16 DOUB Y N 34 KTP C15 C20 SING Y N 35 KTP C16 C17 SING Y N 36 KTP C16 HC16 SING N N 37 KTP C17 C18 DOUB Y N 38 KTP C17 HC17 SING N N 39 KTP C18 C19 SING Y N 40 KTP C18 HC18 SING N N 41 KTP C19 C20 DOUB Y N 42 KTP C19 HC19 SING N N 43 KTP C20 C21 SING Y N 44 KTP C21 C22 DOUB Y N 45 KTP C21 HC21 SING N N 46 KTP C22 HC22 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 KTP SMILES ACDLabs 10.04 "O=C(c2cc1ccccc1cc2)C(c4cccc3ccccc34)P(=O)(O)O" KTP SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)[C@@H](C(=O)c1ccc2ccccc2c1)c3cccc4ccccc34" KTP SMILES CACTVS 3.341 "O[P](O)(=O)[CH](C(=O)c1ccc2ccccc2c1)c3cccc4ccccc34" KTP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)C(=O)[C@@H](c3cccc4c3cccc4)P(=O)(O)O" KTP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)C(=O)C(c3cccc4c3cccc4)P(=O)(O)O" KTP InChI InChI 1.03 "InChI=1S/C22H17O4P/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(27(24,25)26)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,22H,(H2,24,25,26)/t22-/m1/s1" KTP InChIKey InChI 1.03 OFHMUASCSJJNNA-JOCHJYFZSA-N # # 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 KTP "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R)-1-naphthalen-1-yl-2-naphthalen-2-yl-2-oxoethyl]phosphonic acid" KTP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-naphthalen-1-yl-2-naphthalen-2-yl-2-oxo-ethyl]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 KTP "Create component" 2002-02-14 RCSB KTP "Modify descriptor" 2011-06-04 RCSB KTP "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KTP _pdbx_chem_comp_synonyms.name "BIS-NAPTHYL BETA-KETOPHOSPHONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##