data_SZH # _chem_comp.id SZH _chem_comp.name "(2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazinopropanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H25 F3 N2 O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 472.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SZH _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 3KSL _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 SZH C1 C1 C 0 1 N N N 193.067 123.512 31.473 -2.640 2.461 0.585 C1 SZH 1 SZH C2 C2 C 0 1 N N N 192.436 122.983 30.395 -1.646 3.018 -0.061 C2 SZH 2 SZH C3 C3 C 0 1 N N S 183.719 121.189 31.876 7.311 -1.092 0.370 C3 SZH 3 SZH C4 C4 C 0 1 N N N 185.091 120.710 32.327 6.366 -0.020 0.851 C4 SZH 4 SZH C5 C5 C 0 1 N N N 193.054 122.670 29.083 -1.857 3.551 -1.455 C5 SZH 5 SZH C6 C6 C 0 1 N N N 188.174 122.224 33.957 2.211 -0.434 0.936 C6 SZH 6 SZH C7 C7 C 0 1 N N N 194.494 123.911 31.695 -3.960 2.242 -0.108 C7 SZH 7 SZH C8 C8 C 0 1 N N N 190.945 122.696 30.430 -0.291 3.125 0.589 C8 SZH 8 SZH C9 C9 C 0 1 N N N 190.474 121.326 30.931 0.576 1.939 0.162 C9 SZH 9 SZH C10 C10 C 0 1 N N N 189.828 121.392 32.333 1.952 2.048 0.822 C10 SZH 10 SZH C11 C11 C 0 1 N N N 187.371 121.276 31.722 4.232 1.035 0.954 C11 SZH 11 SZH C12 C12 C 0 1 N N S 188.459 122.097 32.451 2.818 0.862 0.395 C12 SZH 12 SZH C13 C13 C 0 1 N N N 182.539 120.325 31.553 7.398 -1.047 -1.156 C13 SZH 13 SZH N14 N14 N 0 1 N N N 183.478 123.626 31.706 9.356 -2.117 1.123 N14 SZH 14 SZH N15 N15 N 0 1 N N N 183.564 122.491 31.776 8.643 -0.863 0.945 N15 SZH 15 SZH O16 O16 O 0 1 N N N 195.332 123.603 36.453 -7.215 -3.118 1.516 O16 SZH 16 SZH O17 O17 O 0 1 N N N 197.517 124.431 35.512 -7.604 -2.823 -1.067 O17 SZH 17 SZH O18 O18 O 0 1 N N N 197.035 125.426 32.664 -6.931 1.272 -0.033 O18 SZH 18 SZH O19 O19 O 0 1 N N N 185.247 119.601 32.825 6.762 0.845 1.595 O19 SZH 19 SZH O20 O20 O 0 1 N N N 196.251 122.638 34.202 -8.608 -1.221 0.604 O20 SZH 20 SZH O21 O21 O 0 1 N N N 195.487 127.306 33.414 -5.734 0.229 -1.995 O21 SZH 21 SZH O22 O22 O 0 1 N N N 186.037 121.675 32.113 5.084 -0.027 0.452 O22 SZH 22 SZH O23 O23 O 0 1 N N N 194.461 125.204 32.312 -4.440 0.928 0.185 O23 SZH 23 SZH O24 O24 O 0 1 N N N 195.322 124.966 34.500 -6.113 -1.099 0.243 O24 SZH 24 SZH F25 F25 F 0 1 N N N 182.659 118.997 31.706 7.871 0.206 -1.560 F25 SZH 25 SZH F26 F26 F 0 1 N N N 181.505 120.589 32.375 8.276 -2.042 -1.602 F26 SZH 26 SZH F27 F27 F 0 1 N N N 182.108 120.536 30.282 6.129 -1.265 -1.703 F27 SZH 27 SZH P28 P28 P 0 1 N N N 196.184 123.795 35.228 -7.411 -2.047 0.330 P28 SZH 28 SZH P29 P29 P 0 1 N N N 195.666 125.821 33.182 -5.828 0.352 -0.392 P29 SZH 29 SZH H1 H1 H 0 1 N N N 192.424 123.675 32.326 -2.512 2.154 1.613 H1 SZH 30 SZH H3 H3 H 0 1 N N N 183.764 120.091 31.824 6.943 -2.068 0.685 H3 SZH 31 SZH H5 H5 H 0 1 N N N 192.292 122.252 28.409 -2.687 4.258 -1.451 H5 SZH 32 SZH H5A H5A H 0 1 N N N 193.467 123.590 28.643 -0.952 4.055 -1.792 H5A SZH 33 SZH H5B H5B H 0 1 N N N 193.861 121.936 29.224 -2.086 2.726 -2.129 H5B SZH 34 SZH H6 H6 H 0 1 N N N 187.205 122.722 34.107 2.168 -0.389 2.024 H6 SZH 35 SZH H6A H6A H 0 1 N N N 188.145 121.222 34.410 1.204 -0.558 0.538 H6A SZH 36 SZH H6B H6B H 0 1 N N N 188.969 122.818 34.432 2.828 -1.279 0.632 H6B SZH 37 SZH H7 H7 H 0 1 N N N 195.000 123.185 32.348 -4.682 2.979 0.244 H7 SZH 38 SZH H7A H7A H 0 1 N N N 195.035 123.954 30.738 -3.828 2.349 -1.184 H7A SZH 39 SZH H8 H8 H 0 1 N N N 190.497 123.445 31.099 0.188 4.055 0.281 H8 SZH 40 SZH H8A H8A H 0 1 N N N 190.583 122.793 29.396 -0.406 3.119 1.673 H8A SZH 41 SZH H9 H9 H 0 1 N N N 189.728 120.935 30.223 0.097 1.010 0.471 H9 SZH 42 SZH H9A H9A H 0 1 N N N 191.345 120.657 30.982 0.691 1.945 -0.922 H9A SZH 43 SZH H10 H10 H 0 1 N N N 189.684 120.354 32.668 2.430 2.977 0.513 H10 SZH 44 SZH H10A H10A H 0 0 N N N 190.527 121.939 32.982 1.836 2.042 1.906 H10A SZH 45 SZH H11 H11 H 0 1 N N N 187.507 120.213 31.971 4.630 2.000 0.641 H11 SZH 46 SZH H11A H11A H 0 0 N N N 187.481 121.431 30.639 4.200 0.992 2.043 H11A SZH 47 SZH H12 H12 H 0 1 N N N 188.462 123.090 31.978 2.861 0.816 -0.693 H12 SZH 48 SZH HN14 HN14 H 0 0 N N N 182.566 123.872 31.378 10.272 -1.960 1.517 HN14 SZH 49 SZH HN1A HN1A H 0 0 N N N 183.627 124.028 32.610 8.823 -2.758 1.691 HN1A SZH 50 SZH HN15 HN15 H 0 0 N N N 183.380 122.405 30.797 9.176 -0.221 0.376 HN15 SZH 51 SZH HO16 HO16 H 0 0 N N N 194.927 122.744 36.426 -7.961 -3.724 1.627 HO16 SZH 52 SZH HO17 HO17 H 0 0 N N N 198.190 124.000 34.998 -6.856 -3.386 -1.311 HO17 SZH 53 SZH HO21 HO21 H 0 0 N N N 196.290 127.761 33.189 -5.031 -0.360 -2.303 HO21 SZH 54 # 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 SZH C2 C1 DOUB N N 1 SZH C1 C7 SING N N 2 SZH C1 H1 SING N E 3 SZH C5 C2 SING N N 4 SZH C2 C8 SING N N 5 SZH C13 C3 SING N N 6 SZH N15 C3 SING N N 7 SZH C3 C4 SING N N 8 SZH C3 H3 SING N N 9 SZH O22 C4 SING N N 10 SZH C4 O19 DOUB N N 11 SZH C5 H5 SING N N 12 SZH C5 H5A SING N N 13 SZH C5 H5B SING N N 14 SZH C12 C6 SING N N 15 SZH C6 H6 SING N N 16 SZH C6 H6A SING N N 17 SZH C6 H6B SING N N 18 SZH C7 O23 SING N N 19 SZH C7 H7 SING N N 20 SZH C7 H7A SING N N 21 SZH C8 C9 SING N N 22 SZH C8 H8 SING N N 23 SZH C8 H8A SING N N 24 SZH C9 C10 SING N N 25 SZH C9 H9 SING N N 26 SZH C9 H9A SING N N 27 SZH C10 C12 SING N N 28 SZH C10 H10 SING N N 29 SZH C10 H10A SING N N 30 SZH C11 O22 SING N N 31 SZH C11 C12 SING N N 32 SZH C11 H11 SING N N 33 SZH C11 H11A SING N N 34 SZH C12 H12 SING N N 35 SZH F27 C13 SING N N 36 SZH C13 F25 SING N N 37 SZH C13 F26 SING N N 38 SZH N14 N15 SING N N 39 SZH N14 HN14 SING N N 40 SZH N14 HN1A SING N N 41 SZH N15 HN15 SING N N 42 SZH P28 O16 SING N N 43 SZH O16 HO16 SING N N 44 SZH P28 O17 SING N N 45 SZH O17 HO17 SING N N 46 SZH O18 P29 DOUB N N 47 SZH O20 P28 DOUB N N 48 SZH P29 O21 SING N N 49 SZH O21 HO21 SING N N 50 SZH O23 P29 SING N N 51 SZH P29 O24 SING N N 52 SZH O24 P28 SING N N 53 # 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 SZH SMILES_CANONICAL CACTVS 3.352 "C[C@@H](CCCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O)COC(=O)[C@H](NN)C(F)(F)F" SZH SMILES CACTVS 3.352 "C[CH](CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O)COC(=O)[CH](NN)C(F)(F)F" SZH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](CCC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)COC(=O)C(C(F)(F)F)NN" SZH SMILES "OpenEye OEToolkits" 1.7.0 "CC(CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)COC(=O)C(C(F)(F)F)NN" SZH InChI InChI 1.03 "InChI=1S/C13H25F3N2O9P2/c1-9(6-7-26-29(23,24)27-28(20,21)22)4-3-5-10(2)8-25-12(19)11(18-17)13(14,15)16/h6,10-11,18H,3-5,7-8,17H2,1-2H3,(H,23,24)(H2,20,21,22)/b9-6+/t10-,11?/m0/s1" SZH InChIKey InChI 1.03 KFWDKULCUAWZLX-NPZMFMJXSA-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 SZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(E,2S)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethyl-oct-6-enyl] 3,3,3-trifluoro-2-hydrazinyl-propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SZH "Create component" 2009-11-30 RCSB SZH "Modify descriptor" 2011-06-04 RCSB #